                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/3g04-rs2-200ns/310k
Process ID:   83811
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 64 cores, 128 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7551 32-Core Processor                
    Family: 23   Model: 1   Stepping: 2
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0  64] [   1  65] [   2  66] [   3  67] [   4  68] [   5  69] [   6  70] [   7  71] [   8  72] [   9  73] [  10  74] [  11  75] [  12  76] [  13  77] [  14  78] [  15  79] [  16  80] [  17  81] [  18  82] [  19  83] [  20  84] [  21  85] [  22  86] [  23  87] [  24  88] [  25  89] [  26  90] [  27  91] [  28  92] [  29  93] [  30  94] [  31  95]
      Socket  1: [  32  96] [  33  97] [  34  98] [  35  99] [  36 100] [  37 101] [  38 102] [  39 103] [  40 104] [  41 105] [  42 106] [  43 107] [  44 108] [  45 109] [  46 110] [  47 111] [  48 112] [  49 113] [  50 114] [  51 115] [  52 116] [  53 117] [  54 118] [  55 119] [  56 120] [  57 121] [  58 122] [  59 123] [  60 124] [  61 125] [  62 126] [  63 127]
    Numa nodes:
      Node  0 (66945802240 bytes mem):   0  64   1  65   2  66   3  67   4  68   5  69   6  70   7  71
      Node  1 (67640864768 bytes mem):   8  72   9  73  10  74  11  75  12  76  13  77  14  78  15  79
      Node  2 (67640864768 bytes mem):  16  80  17  81  18  82  19  83  20  84  21  85  22  86  23  87
      Node  3 (67640864768 bytes mem):  24  88  25  89  26  90  27  91  28  92  29  93  30  94  31  95
      Node  4 (67640864768 bytes mem):  32  96  33  97  34  98  35  99  36 100  37 101  38 102  39 103
      Node  5 (67640864768 bytes mem):  40 104  41 105  42 106  43 107  44 108  45 109  46 110  47 111
      Node  6 (67594911744 bytes mem):  48 112  49 113  50 114  51 115  52 116  53 117  54 118  55 119
      Node  7 (67639894016 bytes mem):  56 120  57 121  58 122  59 123  60 124  61 125  62 126  63 127
      Latency:
               0     1     2     3     4     5     6     7
         0  1.00  1.60  1.60  1.60  3.20  3.20  3.20  3.20
         1  1.60  1.00  1.60  1.60  3.20  3.20  3.20  3.20
         2  1.60  1.60  1.00  1.60  3.20  3.20  3.20  3.20
         3  1.60  1.60  1.60  1.00  3.20  3.20  3.20  3.20
         4  3.20  3.20  3.20  3.20  1.00  1.60  1.60  1.60
         5  3.20  3.20  3.20  3.20  1.60  1.00  1.60  1.60
         6  3.20  3.20  3.20  3.20  1.60  1.60  1.00  1.60
         7  3.20  3.20  3.20  3.20  1.60  1.60  1.60  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 8388608 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:31:00.0  Id: 14e4:16d7  Class: 0x0200  Numa: 3
      0000:31:00.1  Id: 14e4:16d7  Class: 0x0200  Numa: 3
      0000:33:00.0  Id: 102b:0522  Class: 0x0300  Numa: 3
      0000:48:00.2  Id: 1022:7901  Class: 0x0106  Numa: 4

Highest SIMD level requested by all nodes in run: AVX2_128
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 100000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1293485738
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 96
   fourier-ny                     = 96
   fourier-nz                     = 96
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     26028.8      412797
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Wed Jan 18 03:05:34 2023

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  50000000
  time:                  100000.000000

Changing nstlist from 10 to 50, rlist from 1 to 1.114


Initializing Domain Decomposition on 128 ranks
Dynamic load balancing: locked
Using update groups, nr 74041, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.416 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.458 nm, LJ-14, atoms 3515 4683
  multi-body bonded interactions: 0.497 nm, CMAP Dih., atoms 343 352
Minimum cell size due to bonded interactions: 0.547 nm
Guess for relative PME load: 0.14
Will use 96 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 96 cells with a minimum initial size of 0.683 nm
The maximum allowed number of cells is: X 17 Y 17 Z 15
Domain decomposition grid 8 x 4 x 3, separate PME ranks 32
PME domain decomposition: 8 x 4 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 1.49 nm Y 2.99 nm Z 3.45 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.392 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.392 nm
          multi-body bonded interactions  (-rdd)   1.392 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.995 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.67 Y 0.33 Z 0.29
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.392 nm
            two-body bonded interactions  (-rdd)   1.392 nm
          multi-body bonded interactions  (-rdd)   0.995 nm

Using 128 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.1233e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.114 nm, rlist 1.114 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.244 nm, rlist 1.244 nm
  inner list: updated every 12 steps, buffer 0.048 nm, rlist 1.048 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 5156

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 216793 Atoms
Atom distribution over 96 domains: av 2258 stddev 54 min 2188 max 2388

Started mdrun on rank 0 Mon Sep 11 11:31:54 2023

           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22521e+03    2.39621e+04    1.64745e+04    1.40677e+03   -4.23533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41245e+03    1.41410e+05    4.72022e+05   -2.77478e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.87238e+06    5.66958e+05   -2.30542e+06    4.50425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10781e+02   -2.08439e+02    2.11014e+01    4.35666e-06


DD  step 50000049 load imb.: force 11.9%  pme mesh/force 1.047

step 50000150 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.5 %.

DD  step 50004999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50296e+03    2.35254e+04    1.63718e+04    1.49079e+03   -4.07137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37578e+03    1.41817e+05    4.76049e+05   -2.77121e+04   -3.53349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96986e+04   -2.87044e+06    5.64166e+05   -2.30627e+06    4.50493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.07904e+02    8.26180e+01    4.41438e-06


DD  step 50009999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42588e+03    2.39415e+04    1.65904e+04    1.48911e+03   -4.24435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20650e+03    1.41016e+05    4.69850e+05   -2.77411e+04   -3.52425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94809e+04   -2.86823e+06    5.65524e+05   -2.30271e+06    4.50553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.08338e+02   -3.49687e+01    4.37302e-06


DD  step 50014999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65071e+03    2.41792e+04    1.65117e+04    1.39876e+03   -4.12627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19540e+03    1.41113e+05    4.72952e+05   -2.76850e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96107e+04   -2.86941e+06    5.67181e+05   -2.30223e+06    4.50622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10903e+02   -2.07498e+02    2.63762e+00    4.21361e-06


DD  step 50019999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84954e+03    2.39763e+04    1.67539e+04    1.56418e+03   -4.08222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31401e+03    1.41022e+05    4.71393e+05   -2.76805e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95415e+04   -2.86729e+06    5.69146e+05   -2.29815e+06    4.50689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11980e+02   -2.07430e+02   -6.49691e+01    4.20381e-06


DD  step 50024999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66106e+03    2.36527e+04    1.66195e+04    1.39936e+03   -4.23229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26538e+03    1.41657e+05    4.72925e+05   -2.77185e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94473e+04   -2.87129e+06    5.65500e+05   -2.30579e+06    4.50758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.08000e+02    1.34120e+01    4.27339e-06


DD  step 50029999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51064e+03    2.39693e+04    1.65302e+04    1.35701e+03   -4.09177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25021e+03    1.41565e+05    4.73661e+05   -2.76550e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95206e+04   -2.86834e+06    5.63325e+05   -2.30502e+06    4.50829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08789e+02   -2.07049e+02   -5.47928e+00    4.19296e-06


DD  step 50034999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74419e+03    2.39031e+04    1.66305e+04    1.40841e+03   -4.17868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26127e+03    1.41253e+05    4.76627e+05   -2.77670e+04   -3.53712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94252e+04   -2.87382e+06    5.67057e+05   -2.30676e+06    4.50892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.08727e+02    5.65733e+01    4.25733e-06


DD  step 50039999  vol min/aver 0.708  load imb.: force  4.6%  pme mesh/force 0.588
           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31895e+03    2.41398e+04    1.64863e+04    1.45138e+03   -4.24590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26067e+03    1.41494e+05    4.73391e+05   -2.77034e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93556e+04   -2.87230e+06    5.65840e+05   -2.30646e+06    4.50960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.07773e+02   -5.11559e+00    4.19393e-06


DD  step 50044999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57883e+03    2.41213e+04    1.65160e+04    1.39865e+03   -4.13580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31553e+03    1.40826e+05    4.74413e+05   -2.77375e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91785e+04   -2.87050e+06    5.66176e+05   -2.30432e+06    4.51025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.08284e+02    9.71857e+01    4.20564e-06


DD  step 50049999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       50050000   100100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43198e+03    2.37170e+04    1.64055e+04    1.38424e+03   -4.05093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34693e+03    1.41803e+05    4.74063e+05   -2.77345e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92977e+04   -2.86927e+06    5.68706e+05   -2.30056e+06    4.51089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11739e+02   -2.08239e+02    3.76368e+01    4.36722e-06


DD  step 50054999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.573
           Step           Time
       50055000   100110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49378e+03    2.38075e+04    1.63682e+04    1.38987e+03   -4.12043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33063e+03    1.40778e+05    4.71742e+05   -2.77205e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94061e+04   -2.87107e+06    5.65973e+05   -2.30509e+06    4.51151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.08029e+02    6.91525e+00    4.31011e-06


DD  step 50059999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       50060000   100120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50252e+03    2.37807e+04    1.64258e+04    1.39132e+03   -4.05564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23779e+03    1.40761e+05    4.73243e+05   -2.77390e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93944e+04   -2.87150e+06    5.63604e+05   -2.30789e+06    4.51224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08942e+02   -2.08306e+02    3.06081e+01    4.28529e-06


DD  step 50064999  vol min/aver 0.728  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       50065000   100130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61231e+03    2.37530e+04    1.65521e+04    1.45192e+03   -4.14923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23489e+03    1.41193e+05    4.69856e+05   -2.77111e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94614e+04   -2.87031e+06    5.66117e+05   -2.30419e+06    4.51284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07889e+02   -4.20296e+01    4.32464e-06


DD  step 50069999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       50070000   100140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46739e+03    2.38350e+04    1.65633e+04    1.40875e+03   -4.22158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27050e+03    1.41472e+05    4.72316e+05   -2.77046e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95630e+04   -2.86935e+06    5.66526e+05   -2.30283e+06    4.51352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.07790e+02   -3.40540e+00    4.25387e-06


DD  step 50074999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       50075000   100150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29403e+03    2.40058e+04    1.64347e+04    1.43738e+03   -4.06223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40306e+03    1.41173e+05    4.72183e+05   -2.77522e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93885e+04   -2.87161e+06    5.65615e+05   -2.30600e+06    4.51420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.08505e+02    5.03557e+01    4.17719e-06


DD  step 50079999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       50080000   100160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68226e+03    2.37620e+04    1.64620e+04    1.44638e+03   -4.16531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23326e+03    1.41340e+05    4.72236e+05   -2.77419e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95149e+04   -2.87090e+06    5.65660e+05   -2.30524e+06    4.51482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.08350e+02   -3.51072e+01    4.26267e-06


DD  step 50084999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       50085000   100170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40154e+03    2.37538e+04    1.64986e+04    1.34604e+03   -4.13540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31987e+03    1.41313e+05    4.69942e+05   -2.77065e+04   -3.52628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94725e+04   -2.87007e+06    5.64857e+05   -2.30522e+06    4.51549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.07820e+02   -6.36333e+01    4.36845e-06


DD  step 50089999  vol min/aver 0.718  load imb.: force  1.9%  pme mesh/force 0.572
           Step           Time
       50090000   100180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30434e+03    2.32382e+04    1.65356e+04    1.40230e+03   -4.02494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32269e+03    1.41568e+05    4.69290e+05   -2.76895e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93148e+04   -2.87301e+06    5.64263e+05   -2.30875e+06    4.51612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.07565e+02   -7.52054e+01    4.27452e-06


DD  step 50094999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       50095000   100190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46077e+03    2.36508e+04    1.66167e+04    1.43644e+03   -4.24935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34158e+03    1.41325e+05    4.70541e+05   -2.77378e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93567e+04   -2.87292e+06    5.67659e+05   -2.30526e+06    4.51680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11165e+02   -2.08289e+02   -5.49257e+01    4.22266e-06


DD  step 50099999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       50100000   100200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39516e+03    2.38360e+04    1.68331e+04    1.51644e+03   -4.09438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17622e+03    1.40825e+05    4.74443e+05   -2.77156e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94100e+04   -2.86985e+06    5.67016e+05   -2.30284e+06    4.51746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10813e+02   -2.07956e+02    5.52921e+01    4.27875e-06


DD  step 50104999  vol min/aver 0.726  load imb.: force  4.7%  pme mesh/force 0.591
           Step           Time
       50105000   100210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74026e+03    2.35902e+04    1.68433e+04    1.46309e+03   -4.20363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18115e+03    1.41362e+05    4.76452e+05   -2.77378e+04   -3.53478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95649e+04   -2.87153e+06    5.65983e+05   -2.30554e+06    4.51817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.08289e+02    4.82872e+01    4.20997e-06


DD  step 50109999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       50110000   100220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51903e+03    2.42348e+04    1.68181e+04    1.48655e+03   -4.14711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21677e+03    1.41126e+05    4.69929e+05   -2.77092e+04   -3.52609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94262e+04   -2.86919e+06    5.68110e+05   -2.30108e+06    4.51884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11412e+02   -2.07861e+02   -4.42551e+01    4.36355e-06


DD  step 50114999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       50115000   100230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61670e+03    2.35181e+04    1.67892e+04    1.50461e+03   -4.16726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24942e+03    1.41826e+05    4.74513e+05   -2.77015e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93802e+04   -2.86948e+06    5.63760e+05   -2.30572e+06    4.51949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09028e+02   -2.07744e+02    4.91170e+01    4.31250e-06


DD  step 50119999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       50120000   100240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46933e+03    2.40178e+04    1.66263e+04    1.36684e+03   -4.19809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24472e+03    1.41391e+05    4.69658e+05   -2.76994e+04   -3.52544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95468e+04   -2.86902e+06    5.64477e+05   -2.30454e+06    4.52019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.07713e+02   -5.70449e+01    4.34432e-06


DD  step 50124999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.558
           Step           Time
       50125000   100250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48945e+03    2.38640e+04    1.64268e+04    1.29100e+03   -4.12102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27183e+03    1.41708e+05    4.71824e+05   -2.77535e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94241e+04   -2.87251e+06    5.65377e+05   -2.30713e+06    4.52081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.08524e+02   -5.92458e+01    4.18571e-06


DD  step 50129999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       50130000   100260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29942e+03    2.36778e+04    1.66665e+04    1.53813e+03   -4.22168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27710e+03    1.41619e+05    4.74463e+05   -2.76901e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93831e+04   -2.86984e+06    5.64029e+05   -2.30581e+06    4.52152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.07574e+02    4.94086e+01    4.26958e-06

Writing checkpoint, step 50131700 at Mon Sep 11 11:46:54 2023



DD  step 50134999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       50135000   100270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41094e+03    2.39308e+04    1.65189e+04    1.36984e+03   -4.05306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14435e+03    1.41309e+05    4.72650e+05   -2.77455e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93878e+04   -2.87026e+06    5.65199e+05   -2.30506e+06    4.52217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.08405e+02    1.74455e+01    4.27395e-06


DD  step 50139999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       50140000   100280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33985e+03    2.35876e+04    1.65166e+04    1.32329e+03   -4.28108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20861e+03    1.40802e+05    4.71769e+05   -2.76792e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92518e+04   -2.87251e+06    5.64744e+05   -2.30777e+06    4.52277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.07411e+02   -6.31749e+01    4.40779e-06


DD  step 50144999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       50145000   100290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60073e+03    2.40659e+04    1.66173e+04    1.41333e+03   -4.15025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17447e+03    1.41608e+05    4.69965e+05   -2.76952e+04   -3.52426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98432e+04   -2.86682e+06    5.66849e+05   -2.29997e+06    4.52346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.07650e+02   -4.15403e+01    4.30775e-06


DD  step 50149999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       50150000   100300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42737e+03    2.42069e+04    1.67636e+04    1.49274e+03   -4.16294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43694e+03    1.40777e+05    4.71662e+05   -2.76842e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93270e+04   -2.86996e+06    5.68497e+05   -2.30146e+06    4.52407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11624e+02   -2.07486e+02   -2.09137e+01    4.27242e-06


DD  step 50154999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       50155000   100310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74299e+03    2.35556e+04    1.65662e+04    1.42063e+03   -4.12616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28957e+03    1.40973e+05    4.73717e+05   -2.77196e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.86884e+06    5.64852e+05   -2.30399e+06    4.52477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.08016e+02    4.20243e+01    4.29370e-06


DD  step 50159999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       50160000   100320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49167e+03    2.39804e+04    1.66215e+04    1.33102e+03   -4.26722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29901e+03    1.41047e+05    4.73080e+05   -2.76869e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94556e+04   -2.86998e+06    5.65596e+05   -2.30438e+06    4.52544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.07526e+02    1.09238e+00    4.38619e-06


DD  step 50164999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       50165000   100330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37216e+03    2.37052e+04    1.66883e+04    1.40445e+03   -4.26349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29542e+03    1.40906e+05    4.72333e+05   -2.77090e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96769e+04   -2.86845e+06    5.65059e+05   -2.30339e+06    4.52610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.07857e+02    2.81791e+01    4.27952e-06


DD  step 50169999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       50170000   100340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50221e+03    2.33954e+04    1.67712e+04    1.42737e+03   -4.23403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36716e+03    1.41232e+05    4.70979e+05   -2.76767e+04   -3.52562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.86842e+06    5.66068e+05   -2.30235e+06    4.52675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.07374e+02   -4.51611e+01    4.25426e-06


DD  step 50174999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       50175000   100350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50103e+03    2.38345e+04    1.64543e+04    1.44456e+03   -4.12021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27509e+03    1.40574e+05    4.74871e+05   -2.77258e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94134e+04   -2.87253e+06    5.65893e+05   -2.30663e+06    4.52742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.08109e+02    3.25109e+01    4.26426e-06


DD  step 50179999  vol min/aver 0.709  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       50180000   100360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56722e+03    2.41419e+04    1.66346e+04    1.49896e+03   -4.14699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23781e+03    1.40579e+05    4.74216e+05   -2.77457e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94378e+04   -2.86911e+06    5.65019e+05   -2.30409e+06    4.52811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.08407e+02    6.80357e+01    4.30501e-06


DD  step 50184999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       50185000   100370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41057e+03    2.35131e+04    1.67411e+04    1.47514e+03   -4.29216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29964e+03    1.41038e+05    4.70519e+05   -2.76809e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95501e+04   -2.87305e+06    5.65235e+05   -2.30781e+06    4.52872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.07437e+02   -7.22879e+01    4.24415e-06


DD  step 50189999  vol min/aver 0.739  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       50190000   100380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48175e+03    2.39811e+04    1.64848e+04    1.37612e+03   -4.31062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26207e+03    1.41040e+05    4.75015e+05   -2.77321e+04   -3.53384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93442e+04   -2.87290e+06    5.66200e+05   -2.30670e+06    4.52943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.08203e+02    4.25715e+01    4.20173e-06


DD  step 50194999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       50195000   100390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72860e+03    2.35410e+04    1.64413e+04    1.50874e+03   -4.26668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30291e+03    1.40940e+05    4.73236e+05   -2.76947e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94002e+04   -2.86969e+06    5.65045e+05   -2.30465e+06    4.53008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.07643e+02    1.36597e+01    4.22378e-06


DD  step 50199999  vol min/aver 0.726  load imb.: force  4.3%  pme mesh/force 0.575
           Step           Time
       50200000   100400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41818e+03    2.43575e+04    1.65321e+04    1.46049e+03   -4.12927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19245e+03    1.41051e+05    4.71850e+05   -2.77316e+04   -3.52651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96373e+04   -2.86787e+06    5.67372e+05   -2.30050e+06    4.53076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.08196e+02    1.35638e+01    4.20848e-06


DD  step 50204999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       50205000   100410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52813e+03    2.43687e+04    1.64434e+04    1.36794e+03   -4.15087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13575e+03    1.40816e+05    4.71251e+05   -2.77052e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93389e+04   -2.87414e+06    5.65691e+05   -2.30845e+06    4.53144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.07800e+02   -9.53620e+01    4.33823e-06


DD  step 50209999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       50210000   100420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51019e+03    2.39745e+04    1.65849e+04    1.45584e+03   -4.26823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27790e+03    1.40835e+05    4.70763e+05   -2.76726e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95355e+04   -2.87050e+06    5.65617e+05   -2.30488e+06    4.53205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.07311e+02   -2.64525e+01    4.26482e-06


DD  step 50214999  vol min/aver 0.721  load imb.: force  2.0%  pme mesh/force 0.571
           Step           Time
       50215000   100430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59242e+03    2.36827e+04    1.66233e+04    1.39432e+03   -4.18435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04484e+03    1.41194e+05    4.72149e+05   -2.77019e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94789e+04   -2.87143e+06    5.64943e+05   -2.30649e+06    4.53273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.07750e+02   -3.77547e+01    4.26565e-06


DD  step 50219999  vol min/aver 0.696  load imb.: force  3.7%  pme mesh/force 0.564
           Step           Time
       50220000   100440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48555e+03    2.39525e+04    1.65593e+04    1.44388e+03   -4.26210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31473e+03    1.41344e+05    4.76965e+05   -2.77765e+04   -3.53716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.87376e+06    5.65948e+05   -2.30782e+06    4.53342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.08870e+02    1.43937e+02    4.20795e-06


DD  step 50224999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       50225000   100450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51519e+03    2.41108e+04    1.64588e+04    1.40106e+03   -4.13730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24271e+03    1.40850e+05    4.72763e+05   -2.76923e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97381e+04   -2.87157e+06    5.66136e+05   -2.30544e+06    4.53408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.07607e+02   -8.94080e+00    4.33168e-06


DD  step 50229999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       50230000   100460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44521e+03    2.42578e+04    1.65423e+04    1.42719e+03   -4.18146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29324e+03    1.40961e+05    4.71063e+05   -2.77294e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94736e+04   -2.86928e+06    5.65968e+05   -2.30332e+06    4.53478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.08162e+02    2.85806e+01    4.16174e-06


DD  step 50234999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       50235000   100470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48043e+03    2.37939e+04    1.65497e+04    1.47303e+03   -4.01278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24908e+03    1.41422e+05    4.73415e+05   -2.77350e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93696e+04   -2.86892e+06    5.66392e+05   -2.30253e+06    4.53541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.08247e+02    5.92676e+01    4.05122e-06


DD  step 50239999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       50240000   100480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42716e+03    2.40216e+04    1.64627e+04    1.44650e+03   -4.17852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30053e+03    1.40924e+05    4.73668e+05   -2.76448e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94685e+04   -2.86933e+06    5.64831e+05   -2.30450e+06    4.53604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.06896e+02   -3.63107e+00    4.28087e-06


DD  step 50244999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       50245000   100490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50451e+03    2.42768e+04    1.66750e+04    1.46518e+03   -4.12160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21063e+03    1.40681e+05    4.74492e+05   -2.77591e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93532e+04   -2.87209e+06    5.63875e+05   -2.30822e+06    4.53676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09091e+02   -2.08608e+02    5.29441e+01    4.30523e-06


DD  step 50249999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       50250000   100500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51923e+03    2.39589e+04    1.67547e+04    1.49762e+03   -4.31226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28805e+03    1.41497e+05    4.70500e+05   -2.77074e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97560e+04   -2.86997e+06    5.62496e+05   -2.30747e+06    4.53747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08335e+02   -2.07833e+02   -5.04823e+01    4.20116e-06


DD  step 50254999  vol min/aver 0.699  load imb.: force  3.3%  pme mesh/force 0.553
           Step           Time
       50255000   100510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52071e+03    2.38256e+04    1.65760e+04    1.43922e+03   -4.16627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42568e+03    1.41388e+05    4.74588e+05   -2.77281e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95150e+04   -2.87023e+06    5.65540e+05   -2.30469e+06    4.53812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.08144e+02    7.96817e+01    4.26989e-06


DD  step 50259999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       50260000   100520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30894e+03    2.43725e+04    1.67104e+04    1.45004e+03   -4.33838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16062e+03    1.40991e+05    4.72602e+05   -2.77248e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94960e+04   -2.87160e+06    5.64813e+05   -2.30679e+06    4.53875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.08093e+02    2.89273e+01    4.22737e-06

Writing checkpoint, step 50262050 at Mon Sep 11 12:01:54 2023



DD  step 50264999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       50265000   100530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70385e+03    2.42277e+04    1.66701e+04    1.57724e+03   -4.34063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23908e+03    1.41018e+05    4.71875e+05   -2.77559e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95764e+04   -2.86952e+06    5.67568e+05   -2.30196e+06    4.53937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11115e+02   -2.08561e+02    5.62546e-01    4.35185e-06


DD  step 50269999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       50270000   100540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61468e+03    2.37612e+04    1.65176e+04    1.45297e+03   -4.37216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28068e+03    1.41617e+05    4.73570e+05   -2.77355e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94646e+04   -2.87134e+06    5.66278e+05   -2.30506e+06    4.54003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.08254e+02    4.20849e+01    4.23052e-06


DD  step 50274999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       50275000   100550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57235e+03    2.36676e+04    1.66357e+04    1.48969e+03   -4.24257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22444e+03    1.41226e+05    4.75509e+05   -2.77502e+04   -3.53421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.87242e+06    5.65658e+05   -2.30677e+06    4.54072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.08475e+02    6.30771e+01    4.10307e-06


DD  step 50279999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       50280000   100560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75033e+03    2.40414e+04    1.68189e+04    1.44757e+03   -4.17875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27701e+03    1.40484e+05    4.71379e+05   -2.76970e+04   -3.52481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94793e+04   -2.86701e+06    5.63843e+05   -2.30317e+06    4.54141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.07678e+02   -1.14954e+01    4.27988e-06


DD  step 50284999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       50285000   100570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36109e+03    2.42449e+04    1.66408e+04    1.47271e+03   -4.23649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32391e+03    1.41011e+05    4.71415e+05   -2.76899e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96674e+04   -2.86950e+06    5.68372e+05   -2.30112e+06    4.54202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11556e+02   -2.07570e+02   -1.92863e+00    4.17460e-06


DD  step 50289999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       50290000   100580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57716e+03    2.41774e+04    1.64968e+04    1.38761e+03   -4.25127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34954e+03    1.41420e+05    4.69735e+05   -2.77481e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95873e+04   -2.86883e+06    5.65138e+05   -2.30369e+06    4.54274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.08443e+02   -6.82390e+01    4.19376e-06


DD  step 50294999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       50295000   100590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68174e+03    2.39017e+04    1.65800e+04    1.45161e+03   -4.38726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19566e+03    1.41350e+05    4.71983e+05   -2.77159e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94029e+04   -2.87026e+06    5.65447e+05   -2.30481e+06    4.54337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.07960e+02   -6.17400e+01    4.27231e-06


DD  step 50299999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       50300000   100600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46957e+03    2.40591e+04    1.64408e+04    1.39648e+03   -4.16160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11452e+03    1.41056e+05    4.69564e+05   -2.76508e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93170e+04   -2.87216e+06    5.63765e+05   -2.30840e+06    4.54410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.06986e+02   -1.52913e+02    4.28199e-06


DD  step 50304999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       50305000   100610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49541e+03    2.37837e+04    1.65880e+04    1.43796e+03   -4.15385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13658e+03    1.40956e+05    4.75814e+05   -2.77334e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93632e+04   -2.87213e+06    5.64066e+05   -2.30807e+06    4.54473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.08223e+02    5.57847e+01    4.20726e-06


DD  step 50309999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.570
           Step           Time
       50310000   100620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61615e+03    2.38858e+04    1.64474e+04    1.40982e+03   -4.23585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25192e+03    1.41127e+05    4.74500e+05   -2.77592e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96705e+04   -2.87214e+06    5.64977e+05   -2.30716e+06    4.54545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.08609e+02    5.60601e+01    4.18826e-06


DD  step 50314999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       50315000   100630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68009e+03    2.36842e+04    1.66526e+04    1.35438e+03   -4.31759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35831e+03    1.41105e+05    4.75278e+05   -2.77391e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92961e+04   -2.87147e+06    5.66680e+05   -2.30479e+06    4.54611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.08308e+02    4.72341e+01    4.19497e-06


DD  step 50319999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       50320000   100640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40709e+03    2.37997e+04    1.65236e+04    1.38253e+03   -4.22410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32543e+03    1.41368e+05    4.72146e+05   -2.77353e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92445e+04   -2.87284e+06    5.63342e+05   -2.30950e+06    4.54680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08799e+02   -2.08251e+02   -1.08175e+01    4.26580e-06


DD  step 50324999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       50325000   100650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67772e+03    2.40953e+04    1.63181e+04    1.46940e+03   -4.23859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15234e+03    1.41332e+05    4.73684e+05   -2.77614e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92503e+04   -2.87005e+06    5.63780e+05   -2.30627e+06    4.54746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09039e+02   -2.08642e+02    4.02108e+01    4.22983e-06


DD  step 50329999  vol min/aver 0.706  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       50330000   100660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53558e+03    2.40468e+04    1.64709e+04    1.31661e+03   -4.19572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20194e+03    1.41231e+05    4.71817e+05   -2.77210e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93039e+04   -2.87103e+06    5.64493e+05   -2.30654e+06    4.54810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.08036e+02   -3.77851e+01    4.14282e-06


DD  step 50334999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       50335000   100670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65695e+03    2.42506e+04    1.64890e+04    1.37672e+03   -4.14440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19465e+03    1.40989e+05    4.76682e+05   -2.77114e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95255e+04   -2.86755e+06    5.67455e+05   -2.30009e+06    4.54874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.07894e+02    8.08058e+01    4.27044e-06


DD  step 50339999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       50340000   100680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39491e+03    2.41362e+04    1.64461e+04    1.44119e+03   -4.13723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24148e+03    1.41264e+05    4.75817e+05   -2.76987e+04   -3.53333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94890e+04   -2.87094e+06    5.64762e+05   -2.30618e+06    4.54944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.07703e+02    1.08467e+02    4.36566e-06


DD  step 50344999  vol min/aver 0.735  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       50345000   100690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55250e+03    2.39203e+04    1.64849e+04    1.45528e+03   -4.14593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22632e+03    1.41283e+05    4.70627e+05   -2.76584e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92733e+04   -2.87039e+06    5.66160e+05   -2.30423e+06    4.55011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.07099e+02   -1.20195e+02    4.29394e-06


DD  step 50349999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       50350000   100700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74467e+03    2.39653e+04    1.64277e+04    1.38853e+03   -4.13671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20107e+03    1.41256e+05    4.74636e+05   -2.77338e+04   -3.53453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95244e+04   -2.87326e+06    5.66896e+05   -2.30636e+06    4.55081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.08229e+02   -2.74677e+00    4.24452e-06


DD  step 50354999  vol min/aver 0.726  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       50355000   100710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66830e+03    2.39537e+04    1.64404e+04    1.38137e+03   -4.10362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20287e+03    1.40946e+05    4.72888e+05   -2.77322e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92958e+04   -2.87373e+06    5.65120e+05   -2.30861e+06    4.55138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.08204e+02   -2.55179e+01    4.14519e-06


DD  step 50359999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       50360000   100720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90661e+03    2.38771e+04    1.65587e+04    1.42072e+03   -4.25153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26449e+03    1.41689e+05    4.74022e+05   -2.77157e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95510e+04   -2.87059e+06    5.65722e+05   -2.30486e+06    4.55212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.07958e+02    6.08289e+00    4.14762e-06


DD  step 50364999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       50365000   100730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52269e+03    2.37894e+04    1.67307e+04    1.39612e+03   -4.31749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27977e+03    1.41185e+05    4.73472e+05   -2.76934e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94756e+04   -2.87010e+06    5.64317e+05   -2.30578e+06    4.55275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09333e+02   -2.07623e+02   -3.66783e+00    4.27034e-06


DD  step 50369999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       50370000   100740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71863e+03    2.41219e+04    1.66294e+04    1.42514e+03   -4.20423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28129e+03    1.40612e+05    4.72035e+05   -2.76760e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94890e+04   -2.86854e+06    5.65544e+05   -2.30299e+06    4.55346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.07363e+02   -9.11975e+00    4.30692e-06


DD  step 50374999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       50375000   100750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56764e+03    2.41890e+04    1.66553e+04    1.40467e+03   -4.25692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20228e+03    1.41203e+05    4.70785e+05   -2.77775e+04   -3.52647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95019e+04   -2.86900e+06    5.67754e+05   -2.30124e+06    4.55412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11217e+02   -2.08884e+02    1.50825e+01    4.24224e-06


DD  step 50379999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       50380000   100760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71951e+03    2.37365e+04    1.65629e+04    1.37786e+03   -4.22131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27950e+03    1.41156e+05    4.72010e+05   -2.77109e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92523e+04   -2.86893e+06    5.66192e+05   -2.30274e+06    4.55477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.07886e+02   -1.08669e+01    4.33815e-06


DD  step 50384999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       50385000   100770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31948e+03    2.36553e+04    1.67470e+04    1.45400e+03   -4.21670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30104e+03    1.41404e+05    4.73255e+05   -2.77356e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94416e+04   -2.87329e+06    5.65757e+05   -2.30754e+06    4.55546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.08255e+02    3.17001e+01    4.18510e-06


DD  step 50389999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       50390000   100780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43230e+03    2.43194e+04    1.68010e+04    1.46117e+03   -4.17651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14332e+03    1.40899e+05    4.76945e+05   -2.77331e+04   -3.53786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92931e+04   -2.87448e+06    5.67846e+05   -2.30663e+06    4.55613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11268e+02   -2.08218e+02    9.23725e+01    4.25815e-06

Writing checkpoint, step 50392100 at Mon Sep 11 12:16:54 2023



DD  step 50394999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       50395000   100790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80675e+03    2.43484e+04    1.65788e+04    1.49263e+03   -4.25491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10307e+03    1.40834e+05    4.69221e+05   -2.76992e+04   -3.52382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94765e+04   -2.86792e+06    5.65768e+05   -2.30215e+06    4.55675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.07710e+02   -1.25470e+02    4.17858e-06


DD  step 50399999  vol min/aver 0.663  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       50400000   100800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75275e+03    2.40333e+04    1.67235e+04    1.46657e+03   -4.06337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26514e+03    1.40945e+05    4.70692e+05   -2.77061e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94764e+04   -2.86872e+06    5.65598e+05   -2.30313e+06    4.55746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.07813e+02   -4.43000e+01    4.11525e-06


DD  step 50404999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       50405000   100810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33193e+03    2.38603e+04    1.67304e+04    1.37474e+03   -4.14110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33251e+03    1.41715e+05    4.72626e+05   -2.77218e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93724e+04   -2.87337e+06    5.64823e+05   -2.30854e+06    4.55806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.08049e+02   -2.67933e+01    4.25621e-06


DD  step 50409999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       50410000   100820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59290e+03    2.36528e+04    1.65931e+04    1.42660e+03   -4.36256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26138e+03    1.41855e+05    4.71378e+05   -2.77034e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96331e+04   -2.87108e+06    5.64899e+05   -2.30618e+06    4.55872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.07773e+02   -3.18857e+01    4.28930e-06


DD  step 50414999  vol min/aver 0.671  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       50415000   100830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43421e+03    2.40100e+04    1.64485e+04    1.32824e+03   -4.11423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30472e+03    1.40994e+05    4.69379e+05   -2.76460e+04   -3.52521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95503e+04   -2.86952e+06    5.65494e+05   -2.30402e+06    4.55933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.06915e+02   -9.62458e+01    4.20131e-06


DD  step 50419999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       50420000   100840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26476e+03    2.39340e+04    1.66176e+04    1.38931e+03   -4.17794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26001e+03    1.41694e+05    4.72274e+05   -2.77213e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94164e+04   -2.87061e+06    5.63478e+05   -2.30713e+06    4.56007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08874e+02   -2.08041e+02    1.00337e+01    4.26597e-06


DD  step 50424999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       50425000   100850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38338e+03    2.40901e+04    1.64323e+04    1.37880e+03   -4.20720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31980e+03    1.41593e+05    4.70949e+05   -2.77039e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95087e+04   -2.87050e+06    5.66033e+05   -2.30446e+06    4.56069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.07781e+02   -1.25302e+01    4.20411e-06


DD  step 50429999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       50430000   100860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40458e+03    2.38685e+04    1.64042e+04    1.37187e+03   -4.18721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22628e+03    1.41497e+05    4.70057e+05   -2.76727e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94019e+04   -2.87221e+06    5.64939e+05   -2.30727e+06    4.56136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.07313e+02   -1.15861e+02    4.23612e-06


DD  step 50434999  vol min/aver 0.701  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       50435000   100870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63675e+03    2.37854e+04    1.66526e+04    1.42731e+03   -4.28061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25120e+03    1.40615e+05    4.67718e+05   -2.76680e+04   -3.52525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95921e+04   -2.87152e+06    5.66281e+05   -2.30524e+06    4.56200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.07243e+02   -1.82556e+02    4.24842e-06


DD  step 50439999  vol min/aver 0.680  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       50440000   100880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64778e+03    2.36919e+04    1.65058e+04    1.43402e+03   -4.16323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24937e+03    1.41734e+05    4.71604e+05   -2.77270e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94506e+04   -2.86836e+06    5.63538e+05   -2.30483e+06    4.56267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08906e+02   -2.08127e+02   -4.73385e+01    4.24837e-06


DD  step 50444999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       50445000   100890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61618e+03    2.38420e+04    1.64010e+04    1.41373e+03   -4.23883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21860e+03    1.41250e+05    4.70880e+05   -2.77021e+04   -3.52625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95624e+04   -2.86900e+06    5.66021e+05   -2.30298e+06    4.56338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.07753e+02   -7.58658e+01    4.32360e-06


DD  step 50449999  vol min/aver 0.685  load imb.: force  3.8%  pme mesh/force 0.564
           Step           Time
       50450000   100900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53309e+03    2.41823e+04    1.66774e+04    1.38649e+03   -4.22676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28754e+03    1.40939e+05    4.72868e+05   -2.77298e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94141e+04   -2.86744e+06    5.64836e+05   -2.30261e+06    4.56405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.08169e+02    3.22536e+01    4.11402e-06


DD  step 50454999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       50455000   100910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57528e+03    2.34752e+04    1.65997e+04    1.47449e+03   -4.35686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20873e+03    1.41146e+05    4.70999e+05   -2.76854e+04   -3.52706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92845e+04   -2.87034e+06    5.61918e+05   -2.30842e+06    4.56468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08018e+02   -2.07504e+02   -5.34348e+01    4.22705e-06


DD  step 50459999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       50460000   100920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49777e+03    2.38330e+04    1.66539e+04    1.38555e+03   -4.26399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32864e+03    1.41448e+05    4.71784e+05   -2.76814e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95344e+04   -2.87012e+06    5.65317e+05   -2.30480e+06    4.56536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07444e+02   -4.50673e+00    4.24499e-06


DD  step 50464999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       50465000   100930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45107e+03    2.39364e+04    1.66833e+04    1.40736e+03   -4.18511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24172e+03    1.41027e+05    4.72690e+05   -2.77457e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93564e+04   -2.87240e+06    5.64391e+05   -2.30801e+06    4.56602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.08407e+02    3.07421e+01    4.26512e-06


DD  step 50469999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       50470000   100940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52768e+03    2.40864e+04    1.64851e+04    1.43544e+03   -4.23813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35060e+03    1.41309e+05    4.74939e+05   -2.76739e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95675e+04   -2.86964e+06    5.65284e+05   -2.30435e+06    4.56668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.07332e+02    7.62379e+01    4.32753e-06


DD  step 50474999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       50475000   100950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36043e+03    2.38774e+04    1.64698e+04    1.39734e+03   -4.21698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21261e+03    1.41734e+05    4.72436e+05   -2.77023e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92698e+04   -2.87282e+06    5.66057e+05   -2.30676e+06    4.56733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.07757e+02   -2.12360e+01    4.36724e-06


DD  step 50479999  vol min/aver 0.651  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       50480000   100960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71370e+03    2.43119e+04    1.66352e+04    1.39643e+03   -4.19014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14648e+03    1.40504e+05    4.72997e+05   -2.76491e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93561e+04   -2.86857e+06    5.66566e+05   -2.30201e+06    4.56796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.06960e+02   -3.91740e+01    4.19793e-06


DD  step 50484999  vol min/aver 0.650  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       50485000   100970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49088e+03    2.43485e+04    1.65694e+04    1.43754e+03   -4.40476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16697e+03    1.40933e+05    4.74209e+05   -2.76669e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.87323e+06    5.65062e+05   -2.30817e+06    4.56867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.07227e+02   -2.27681e+00    4.15372e-06


DD  step 50489999  vol min/aver 0.647  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       50490000   100980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47100e+03    2.39061e+04    1.66439e+04    1.36568e+03   -4.28428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41928e+03    1.41084e+05    4.71530e+05   -2.77417e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96410e+04   -2.87238e+06    5.65561e+05   -2.30682e+06    4.56931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.08348e+02    1.15906e+01    4.18518e-06


DD  step 50494999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       50495000   100990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39647e+03    2.36782e+04    1.65782e+04    1.57333e+03   -4.25394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28243e+03    1.41268e+05    4.73042e+05   -2.77380e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96279e+04   -2.87032e+06    5.66144e+05   -2.30418e+06    4.56995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.08292e+02    1.65989e+01    4.19090e-06


DD  step 50499999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       50500000   101000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50944e+03    2.42242e+04    1.66213e+04    1.43487e+03   -4.25790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22791e+03    1.41403e+05    4.70244e+05   -2.77532e+04   -3.52567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95324e+04   -2.86848e+06    5.67472e+05   -2.30101e+06    4.57065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.08520e+02   -1.28862e+01    4.25662e-06


DD  step 50504999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       50505000   101010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33120e+03    2.40546e+04    1.65267e+04    1.40215e+03   -4.15671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40425e+03    1.41440e+05    4.72368e+05   -2.77380e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95837e+04   -2.87119e+06    5.65401e+05   -2.30579e+06    4.57133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.08291e+02    6.22757e+00    4.24983e-06


DD  step 50509999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       50510000   101020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44711e+03    2.36930e+04    1.66907e+04    1.43951e+03   -4.22385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34366e+03    1.41583e+05    4.72203e+05   -2.77175e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93804e+04   -2.87171e+06    5.65010e+05   -2.30670e+06    4.57198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.07984e+02   -8.72693e+00    4.33820e-06


DD  step 50514999  vol min/aver 0.647  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       50515000   101030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61320e+03    2.42432e+04    1.66999e+04    1.44806e+03   -4.12757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19253e+03    1.41131e+05    4.67996e+05   -2.76909e+04   -3.52170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95122e+04   -2.86668e+06    5.66582e+05   -2.30010e+06    4.57264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.07586e+02   -9.65724e+01    4.18883e-06


DD  step 50519999  vol min/aver 0.637  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       50520000   101040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47633e+03    2.35280e+04    1.67831e+04    1.36965e+03   -4.16614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14830e+03    1.41447e+05    4.69191e+05   -2.76405e+04   -3.52508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94945e+04   -2.86945e+06    5.65538e+05   -2.30391e+06    4.57328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.06831e+02   -1.44618e+02    4.34234e-06

Writing checkpoint, step 50522050 at Mon Sep 11 12:31:54 2023



DD  step 50524999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       50525000   101050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45482e+03    2.36113e+04    1.64880e+04    1.31745e+03   -4.16186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20528e+03    1.41690e+05    4.73600e+05   -2.77046e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93759e+04   -2.87249e+06    5.65104e+05   -2.30738e+06    4.57398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.07791e+02   -8.76068e+00    4.21304e-06


DD  step 50529999  vol min/aver 0.631  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       50530000   101060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42655e+03    2.40325e+04    1.65528e+04    1.45822e+03   -4.20319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22983e+03    1.41899e+05    4.74423e+05   -2.77414e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92394e+04   -2.87083e+06    5.65741e+05   -2.30509e+06    4.57465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.08343e+02    9.19627e+01    4.27769e-06


DD  step 50534999  vol min/aver 0.677  load imb.: force  1.8%  pme mesh/force 0.567
           Step           Time
       50535000   101070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76992e+03    2.39891e+04    1.66303e+04    1.41574e+03   -4.17456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30422e+03    1.40576e+05    4.68034e+05   -2.76926e+04   -3.52424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93245e+04   -2.87006e+06    5.68772e+05   -2.30129e+06    4.57526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11775e+02   -2.07611e+02   -1.16843e+02    4.23459e-06


DD  step 50539999  vol min/aver 0.663  load imb.: force  1.7%  pme mesh/force 0.564
           Step           Time
       50540000   101080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50230e+03    2.38603e+04    1.64223e+04    1.50429e+03   -4.22443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32197e+03    1.41261e+05    4.70710e+05   -2.77405e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93922e+04   -2.87127e+06    5.65797e+05   -2.30547e+06    4.57596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.08329e+02    1.58462e+01    4.18988e-06


DD  step 50544999  vol min/aver 0.623  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       50545000   101090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68574e+03    2.36418e+04    1.64924e+04    1.43609e+03   -4.20154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27420e+03    1.41472e+05    4.72968e+05   -2.77426e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94328e+04   -2.87157e+06    5.65462e+05   -2.30610e+06    4.57665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.08360e+02    4.36638e+01    4.24888e-06


DD  step 50549999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       50550000   101100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32575e+03    2.41562e+04    1.66247e+04    1.39496e+03   -4.22715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32895e+03    1.41320e+05    4.70582e+05   -2.76756e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90953e+04   -2.87178e+06    5.63947e+05   -2.30783e+06    4.57728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09130e+02   -2.07357e+02   -2.03150e+01    4.22959e-06


DD  step 50554999  vol min/aver 0.652  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       50555000   101110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56111e+03    2.34807e+04    1.64478e+04    1.35521e+03   -4.18699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27502e+03    1.41626e+05    4.71555e+05   -2.77211e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94603e+04   -2.87195e+06    5.64794e+05   -2.30716e+06    4.57795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.08038e+02   -4.48459e+01    4.20765e-06


DD  step 50559999  vol min/aver 0.642  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       50560000   101120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51037e+03    2.42109e+04    1.66053e+04    1.40809e+03   -4.33425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25657e+03    1.41317e+05    4.69930e+05   -2.77191e+04   -3.52526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94625e+04   -2.86861e+06    5.65478e+05   -2.30313e+06    4.57859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.08009e+02   -5.26516e+01    4.14356e-06


DD  step 50564999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       50565000   101130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55086e+03    2.40806e+04    1.63866e+04    1.43982e+03   -4.19738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35742e+03    1.41049e+05    4.70420e+05   -2.77421e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94278e+04   -2.87183e+06    5.66122e+05   -2.30570e+06    4.57925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.08353e+02   -8.68881e-01    4.18845e-06


DD  step 50569999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       50570000   101140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51880e+03    2.37290e+04    1.64574e+04    1.54751e+03   -4.24958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20807e+03    1.41364e+05    4.72219e+05   -2.77242e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95344e+04   -2.87051e+06    5.68021e+05   -2.30249e+06    4.57987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11364e+02   -2.08085e+02   -3.66488e+01    4.31578e-06


DD  step 50574999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       50575000   101150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47522e+03    2.37756e+04    1.63647e+04    1.42105e+03   -4.30234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25544e+03    1.41559e+05    4.73180e+05   -2.77311e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.87297e+06    5.65736e+05   -2.30723e+06    4.58057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.08188e+02   -4.93906e+00    4.23754e-06


DD  step 50579999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       50580000   101160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64072e+03    2.35682e+04    1.66336e+04    1.51383e+03   -4.21715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30394e+03    1.41502e+05    4.74502e+05   -2.77118e+04   -3.53495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92773e+04   -2.87394e+06    5.66957e+05   -2.30698e+06    4.58123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.07899e+02   -1.33267e+00    4.14327e-06


DD  step 50584999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       50585000   101170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64291e+03    2.39238e+04    1.65121e+04    1.47493e+03   -4.29354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23408e+03    1.41340e+05    4.72938e+05   -2.76778e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91399e+04   -2.87144e+06    5.65713e+05   -2.30572e+06    4.58190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07390e+02   -3.16672e+01    4.31967e-06


DD  step 50589999  vol min/aver 0.712  load imb.: force  4.6%  pme mesh/force 0.584
           Step           Time
       50590000   101180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61392e+03    2.35512e+04    1.64706e+04    1.39827e+03   -4.26961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06978e+03    1.41291e+05    4.74505e+05   -2.77544e+04   -3.53652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95173e+04   -2.87612e+06    5.64172e+05   -2.31195e+06    4.58254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09254e+02   -2.08538e+02    1.26773e+01    4.27593e-06


DD  step 50594999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       50595000   101190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56361e+03    2.38583e+04    1.64932e+04    1.42244e+03   -4.14259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04312e+03    1.40999e+05    4.72454e+05   -2.76929e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92613e+04   -2.87446e+06    5.63765e+05   -2.31070e+06    4.58322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09031e+02   -2.07615e+02   -6.00750e+01    4.26791e-06


DD  step 50599999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       50600000   101200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51273e+03    2.37131e+04    1.66454e+04    1.39178e+03   -4.15898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25528e+03    1.41099e+05    4.71504e+05   -2.77307e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95490e+04   -2.87105e+06    5.65018e+05   -2.30604e+06    4.58391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.08183e+02   -4.09904e+01    4.24102e-06


DD  step 50604999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       50605000   101210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40219e+03    2.39100e+04    1.64760e+04    1.38537e+03   -4.16274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26894e+03    1.41165e+05    4.74305e+05   -2.76170e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95349e+04   -2.86855e+06    5.64855e+05   -2.30370e+06    4.58454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.06481e+02    6.40574e+01    4.19366e-06


DD  step 50609999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       50610000   101220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71213e+03    2.38835e+04    1.68186e+04    1.41611e+03   -4.15597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28960e+03    1.40667e+05    4.69565e+05   -2.77339e+04   -3.52498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95663e+04   -2.86896e+06    5.65855e+05   -2.30310e+06    4.58521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.08230e+02   -3.53311e+01    4.38294e-06


DD  step 50614999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       50615000   101230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46826e+03    2.36702e+04    1.66732e+04    1.52783e+03   -4.21629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40337e+03    1.41492e+05    4.73749e+05   -2.76868e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94267e+04   -2.86876e+06    5.63568e+05   -2.30519e+06    4.58591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08923e+02   -2.07524e+02   -1.38997e+01    4.27976e-06


DD  step 50619999  vol min/aver 0.660  load imb.: force  1.7%  pme mesh/force 0.558
           Step           Time
       50620000   101240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17964e+03    2.37512e+04    1.65333e+04    1.37109e+03   -4.18447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25243e+03    1.40587e+05    4.72404e+05   -2.76985e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93643e+04   -2.87153e+06    5.65481e+05   -2.30605e+06    4.58654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.07700e+02   -2.83092e+01    4.22784e-06


DD  step 50624999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       50625000   101250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49347e+03    2.36566e+04    1.63266e+04    1.35292e+03   -4.19579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25948e+03    1.41266e+05    4.73374e+05   -2.77361e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93691e+04   -2.87090e+06    5.65058e+05   -2.30584e+06    4.58723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.08263e+02    7.35564e+01    4.17398e-06


DD  step 50629999  vol min/aver 0.653  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       50630000   101260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62062e+03    2.37962e+04    1.65788e+04    1.42569e+03   -4.27693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17960e+03    1.41374e+05    4.70763e+05   -2.77068e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93567e+04   -2.87057e+06    5.65452e+05   -2.30512e+06    4.58794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.07824e+02   -4.77914e+01    4.12553e-06


DD  step 50634999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       50635000   101270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72688e+03    2.39568e+04    1.65341e+04    1.42423e+03   -4.23743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18348e+03    1.41146e+05    4.73263e+05   -2.76781e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95693e+04   -2.86715e+06    5.65999e+05   -2.30116e+06    4.58856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.07394e+02   -1.52497e+01    4.20414e-06


DD  step 50639999  vol min/aver 0.648  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       50640000   101280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25245e+03    2.41133e+04    1.64366e+04    1.40547e+03   -4.23319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35388e+03    1.41090e+05    4.70339e+05   -2.77139e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92681e+04   -2.87221e+06    5.66248e+05   -2.30596e+06    4.58925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.07930e+02   -5.62901e+01    4.28110e-06


DD  step 50644999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       50645000   101290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46459e+03    2.39109e+04    1.65563e+04    1.42374e+03   -4.16609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21414e+03    1.41340e+05    4.73908e+05   -2.77129e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95508e+04   -2.86908e+06    5.63686e+05   -2.30539e+06    4.58998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08988e+02   -2.07915e+02    2.66206e+01    4.09763e-06


DD  step 50649999  vol min/aver 0.645  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       50650000   101300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62224e+03    2.42465e+04    1.65835e+04    1.41810e+03   -4.20823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28930e+03    1.41185e+05    4.72756e+05   -2.77299e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94001e+04   -2.87146e+06    5.67147e+05   -2.30431e+06    4.59063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.08170e+02   -8.66473e+00    4.19074e-06

Writing checkpoint, step 50651950 at Mon Sep 11 12:46:54 2023



DD  step 50654999  vol min/aver 0.658  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       50655000   101310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43495e+03    2.38080e+04    1.65860e+04    1.41263e+03   -4.11747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16145e+03    1.41087e+05    4.73605e+05   -2.77316e+04   -3.53263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93797e+04   -2.87301e+06    5.65184e+05   -2.30782e+06    4.59130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.08196e+02   -1.87842e+01    4.24399e-06


DD  step 50659999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.549
           Step           Time
       50660000   101320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37122e+03    2.34530e+04    1.64464e+04    1.41027e+03   -4.13081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33263e+03    1.41419e+05    4.73873e+05   -2.76902e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92988e+04   -2.87176e+06    5.64556e+05   -2.30721e+06    4.59195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.07575e+02    9.91341e+00    4.22950e-06


DD  step 50664999  vol min/aver 0.640  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       50665000   101330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56271e+03    2.40005e+04    1.66182e+04    1.44921e+03   -4.09498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16202e+03    1.40813e+05    4.72737e+05   -2.77455e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95919e+04   -2.87078e+06    5.67483e+05   -2.30330e+06    4.59260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11069e+02   -2.08405e+02    2.39636e+01    4.31255e-06


DD  step 50669999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       50670000   101340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47643e+03    2.37562e+04    1.66233e+04    1.38523e+03   -4.28284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40022e+03    1.41182e+05    4.71887e+05   -2.77131e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94381e+04   -2.87137e+06    5.62805e+05   -2.30857e+06    4.59334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08505e+02   -2.07918e+02    1.54828e+01    4.18773e-06


DD  step 50674999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       50675000   101350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53694e+03    2.40920e+04    1.66330e+04    1.40226e+03   -4.19653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22592e+03    1.40960e+05    4.72362e+05   -2.77262e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93778e+04   -2.87118e+06    5.66057e+05   -2.30512e+06    4.59395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.08115e+02    1.90035e+01    4.19072e-06


DD  step 50679999  vol min/aver 0.652  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       50680000   101360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58834e+03    2.38809e+04    1.67271e+04    1.58381e+03   -4.13451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27050e+03    1.41504e+05    4.74730e+05   -2.76671e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95290e+04   -2.86829e+06    5.66653e+05   -2.30164e+06    4.59465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.07229e+02    3.82832e+01    4.35334e-06


DD  step 50684999  vol min/aver 0.647  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       50685000   101370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44213e+03    2.37157e+04    1.64501e+04    1.51512e+03   -4.22167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34917e+03    1.42178e+05    4.72490e+05   -2.77090e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93813e+04   -2.87004e+06    5.63968e+05   -2.30607e+06    4.59531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09142e+02   -2.07857e+02    3.10561e+01    4.21244e-06


DD  step 50689999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       50690000   101380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45777e+03    2.34216e+04    1.64444e+04    1.37578e+03   -4.19316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32339e+03    1.42055e+05    4.72183e+05   -2.77638e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87449e+06    5.64959e+05   -2.30953e+06    4.59596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.08680e+02   -1.43376e+01    4.24017e-06


DD  step 50694999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       50695000   101390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53968e+03    2.41088e+04    1.64428e+04    1.45629e+03   -4.31349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30016e+03    1.41697e+05    4.71912e+05   -2.76881e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93166e+04   -2.86773e+06    5.65916e+05   -2.30181e+06    4.59662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.07544e+02    1.24300e+01    4.18263e-06


DD  step 50699999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       50700000   101400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81546e+03    2.46323e+04    1.66168e+04    1.49634e+03   -4.35066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11355e+03    1.41102e+05    4.75248e+05   -2.77102e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94841e+04   -2.87000e+06    5.67728e+05   -2.30227e+06    4.59728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11203e+02   -2.07875e+02    2.57481e+01    4.28091e-06


DD  step 50704999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       50705000   101410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40675e+03    2.38786e+04    1.63078e+04    1.38258e+03   -4.08832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42672e+03    1.41196e+05    4.72120e+05   -2.77191e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94485e+04   -2.87068e+06    5.62908e+05   -2.30777e+06    4.59792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08561e+02   -2.08008e+02    2.43711e+01    4.23735e-06


DD  step 50709999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       50710000   101420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37519e+03    2.37861e+04    1.62281e+04    1.43475e+03   -4.16000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34256e+03    1.41404e+05    4.70411e+05   -2.77547e+04   -3.52677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94075e+04   -2.87029e+06    5.64091e+05   -2.30620e+06    4.59855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09209e+02   -2.08542e+02   -1.84308e+01    4.12460e-06


DD  step 50714999  vol min/aver 0.643  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       50715000   101430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39018e+03    2.40411e+04    1.64796e+04    1.41648e+03   -4.11327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22993e+03    1.41502e+05    4.73413e+05   -2.77006e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96719e+04   -2.87081e+06    5.65281e+05   -2.30553e+06    4.59926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.07731e+02    1.88273e+01    4.39251e-06


DD  step 50719999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       50720000   101440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66464e+03    2.37818e+04    1.64966e+04    1.44888e+03   -4.15423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16029e+03    1.41605e+05    4.69012e+05   -2.77079e+04   -3.52551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92561e+04   -2.86995e+06    5.64028e+05   -2.30592e+06    4.59991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09175e+02   -2.07841e+02   -1.10291e+02    4.35861e-06


DD  step 50724999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       50725000   101450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44977e+03    2.42466e+04    1.63555e+04    1.51358e+03   -4.08548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25023e+03    1.41420e+05    4.73355e+05   -2.76880e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95443e+04   -2.86891e+06    5.65818e+05   -2.30309e+06    4.60058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.07543e+02    2.73989e+01    4.32796e-06


DD  step 50729999  vol min/aver 0.651  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       50730000   101460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26675e+03    2.39262e+04    1.64492e+04    1.40819e+03   -4.16201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36094e+03    1.41505e+05    4.71663e+05   -2.76871e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93132e+04   -2.87130e+06    5.65195e+05   -2.30611e+06    4.60129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.07529e+02   -6.43951e+01    4.14272e-06


DD  step 50734999  vol min/aver 0.664  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       50735000   101470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68562e+03    2.37525e+04    1.64639e+04    1.37150e+03   -4.22037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22744e+03    1.40972e+05    4.70982e+05   -2.77174e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96701e+04   -2.86944e+06    5.66372e+05   -2.30307e+06    4.60189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.07983e+02   -5.84502e+01    4.24886e-06


DD  step 50739999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       50740000   101480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32679e+03    2.37774e+04    1.65285e+04    1.39820e+03   -4.25268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27746e+03    1.41299e+05    4.75281e+05   -2.77404e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92914e+04   -2.87321e+06    5.64296e+05   -2.30891e+06    4.60258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.08327e+02    6.72435e+01    4.26172e-06


DD  step 50744999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       50745000   101490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46921e+03    2.40916e+04    1.65574e+04    1.50290e+03   -4.23216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21275e+03    1.41588e+05    4.73888e+05   -2.76821e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96454e+04   -2.86834e+06    5.66122e+05   -2.30221e+06    4.60324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.07455e+02    6.52239e+01    4.24810e-06


DD  step 50749999  vol min/aver 0.619  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       50750000   101500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43749e+03    2.42748e+04    1.65417e+04    1.59529e+03   -4.28490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23930e+03    1.41774e+05    4.73172e+05   -2.77090e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93842e+04   -2.86875e+06    5.66545e+05   -2.30220e+06    4.60392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.07857e+02    4.00197e+01    4.14921e-06


DD  step 50754999  vol min/aver 0.613  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       50755000   101510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27319e+03    2.39922e+04    1.64714e+04    1.48545e+03   -4.07539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26916e+03    1.41703e+05    4.72383e+05   -2.76856e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94146e+04   -2.87063e+06    5.65987e+05   -2.30464e+06    4.60454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.07507e+02    3.61912e+01    4.21325e-06


DD  step 50759999  vol min/aver 0.642  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       50760000   101520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71967e+03    2.37841e+04    1.64847e+04    1.38228e+03   -4.30074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27423e+03    1.41362e+05    4.72635e+05   -2.77279e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87066e+06    5.64966e+05   -2.30569e+06    4.60524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.08141e+02    2.18821e+01    4.34684e-06


DD  step 50764999  vol min/aver 0.633  load imb.: force  3.0%  pme mesh/force 0.547
           Step           Time
       50765000   101530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68809e+03    2.38262e+04    1.63492e+04    1.34599e+03   -4.20319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07380e+03    1.41943e+05    4.74522e+05   -2.77362e+04   -3.53447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95503e+04   -2.87311e+06    5.63704e+05   -2.30941e+06    4.60588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08997e+02   -2.08264e+02    4.19474e+01    4.25140e-06


DD  step 50769999  vol min/aver 0.624  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       50770000   101540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80889e+03    2.37973e+04    1.65298e+04    1.49339e+03   -4.29433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27040e+03    1.41212e+05    4.73047e+05   -2.77421e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96079e+04   -2.86954e+06    5.67472e+05   -2.30207e+06    4.60654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.08353e+02    3.45508e+01    4.23388e-06


DD  step 50774999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       50775000   101550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51677e+03    2.40887e+04    1.63944e+04    1.38612e+03   -4.16622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16671e+03    1.41004e+05    4.75450e+05   -2.76777e+04   -3.53257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97096e+04   -2.87070e+06    5.66345e+05   -2.30435e+06    4.60722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.07389e+02    6.94969e+01    4.29450e-06


DD  step 50779999  vol min/aver 0.649  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       50780000   101560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30563e+03    2.39042e+04    1.64654e+04    1.53339e+03   -4.30655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22721e+03    1.41966e+05    4.71908e+05   -2.77573e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94431e+04   -2.87103e+06    5.65357e+05   -2.30567e+06    4.60784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.08582e+02    3.74025e+01    4.23166e-06

Writing checkpoint, step 50781700 at Mon Sep 11 13:01:54 2023



DD  step 50784999  vol min/aver 0.631  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       50785000   101570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66551e+03    2.38316e+04    1.66377e+04    1.47146e+03   -4.22691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27099e+03    1.41503e+05    4.73501e+05   -2.77456e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93244e+04   -2.87015e+06    5.66638e+05   -2.30351e+06    4.60851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.08406e+02    2.01563e+01    4.21851e-06


DD  step 50789999  vol min/aver 0.633  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       50790000   101580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57524e+03    2.37379e+04    1.63930e+04    1.48255e+03   -4.12736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20539e+03    1.41463e+05    4.73312e+05   -2.77288e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95309e+04   -2.87371e+06    5.65562e+05   -2.30815e+06    4.60926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.08154e+02   -1.20024e+01    4.27314e-06


DD  step 50794999  vol min/aver 0.659  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       50795000   101590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36308e+03    2.37505e+04    1.65568e+04    1.37858e+03   -4.19325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37852e+03    1.40966e+05    4.74548e+05   -2.77005e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93650e+04   -2.86975e+06    5.64247e+05   -2.30550e+06    4.60986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.07730e+02    3.69598e+01    4.15996e-06


DD  step 50799999  vol min/aver 0.643  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       50800000   101600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79858e+03    2.35415e+04    1.65399e+04    1.37660e+03   -4.16787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24789e+03    1.41276e+05    4.71884e+05   -2.76965e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96842e+04   -2.87260e+06    5.65406e+05   -2.30719e+06    4.61052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.07670e+02   -7.34825e+01    4.26000e-06


DD  step 50804999  vol min/aver 0.637  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       50805000   101610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45157e+03    2.42842e+04    1.64796e+04    1.41969e+03   -4.11811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30694e+03    1.41595e+05    4.70548e+05   -2.77169e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93822e+04   -2.86894e+06    5.67933e+05   -2.30101e+06    4.61122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11315e+02   -2.07975e+02    1.11961e+01    4.17809e-06


DD  step 50809999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       50810000   101620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50717e+03    2.40799e+04    1.64714e+04    1.43850e+03   -4.19051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38561e+03    1.41677e+05    4.74215e+05   -2.76943e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91531e+04   -2.87362e+06    5.66927e+05   -2.30669e+06    4.61190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.07636e+02    3.20538e+01    4.24350e-06


DD  step 50814999  vol min/aver 0.618  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       50815000   101630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33727e+03    2.40609e+04    1.65022e+04    1.45991e+03   -4.20192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34094e+03    1.41118e+05    4.74803e+05   -2.76979e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94327e+04   -2.87168e+06    5.65231e+05   -2.30645e+06    4.61254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.07691e+02    6.22411e+01    4.24345e-06


DD  step 50819999  vol min/aver 0.630  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       50820000   101640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48543e+03    2.41596e+04    1.65718e+04    1.47846e+03   -4.10664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25686e+03    1.41006e+05    4.71981e+05   -2.77003e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96806e+04   -2.86838e+06    5.63412e+05   -2.30496e+06    4.61324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08837e+02   -2.07727e+02   -2.44004e+01    4.13692e-06


DD  step 50824999  vol min/aver 0.632  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       50825000   101650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24832e+03    2.37055e+04    1.65237e+04    1.44154e+03   -4.30120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31436e+03    1.41783e+05    4.73550e+05   -2.77019e+04   -3.53422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94617e+04   -2.87420e+06    5.64210e+05   -2.30999e+06    4.61390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09275e+02   -2.07751e+02   -2.22985e+01    4.22094e-06


DD  step 50829999  vol min/aver 0.622  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       50830000   101660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63988e+03    2.40166e+04    1.67192e+04    1.43347e+03   -4.21601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34342e+03    1.41318e+05    4.71791e+05   -2.76844e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.86838e+06    5.66201e+05   -2.30218e+06    4.61457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.07488e+02   -1.08615e+01    4.17392e-06


DD  step 50834999  vol min/aver 0.622  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       50835000   101670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35952e+03    2.36747e+04    1.64050e+04    1.48159e+03   -4.08199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22349e+03    1.41332e+05    4.74712e+05   -2.77168e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94403e+04   -2.87113e+06    5.64782e+05   -2.30635e+06    4.61525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.07975e+02    1.68616e+01    4.28608e-06


DD  step 50839999  vol min/aver 0.655  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       50840000   101680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40020e+03    2.37283e+04    1.64547e+04    1.40908e+03   -4.25175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37571e+03    1.41799e+05    4.75528e+05   -2.77524e+04   -3.53459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93682e+04   -2.87253e+06    5.64400e+05   -2.30813e+06    4.61588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.08508e+02    1.20871e+02    4.16740e-06


DD  step 50844999  vol min/aver 0.644  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       50845000   101690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79738e+03    2.38064e+04    1.64396e+04    1.43472e+03   -4.12877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14187e+03    1.41412e+05    4.70372e+05   -2.77136e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95928e+04   -2.87076e+06    5.64575e+05   -2.30619e+06    4.61659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.07926e+02   -8.33896e+01    4.27951e-06


DD  step 50849999  vol min/aver 0.609  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       50850000   101700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58644e+03    2.34603e+04    1.65591e+04    1.50635e+03   -4.27174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25525e+03    1.42279e+05    4.75188e+05   -2.77571e+04   -3.53657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95096e+04   -2.87426e+06    5.63463e+05   -2.31079e+06    4.61723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08865e+02   -2.08578e+02    6.73110e+01    4.22144e-06


DD  step 50854999  vol min/aver 0.625  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       50855000   101710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60160e+03    2.38772e+04    1.65483e+04    1.42969e+03   -4.07239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23050e+03    1.41211e+05    4.74384e+05   -2.77606e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94872e+04   -2.87143e+06    5.65187e+05   -2.30624e+06    4.61790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.08631e+02    7.83429e+01    4.14719e-06


DD  step 50859999  vol min/aver 0.616  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       50860000   101720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47686e+03    2.39804e+04    1.65526e+04    1.40766e+03   -4.20525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19179e+03    1.41639e+05    4.69380e+05   -2.76996e+04   -3.52406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94553e+04   -2.86788e+06    5.64705e+05   -2.30318e+06    4.61855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.07716e+02   -9.02658e+01    4.22479e-06


DD  step 50864999  vol min/aver 0.637  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       50865000   101730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76230e+03    2.35890e+04    1.63954e+04    1.42918e+03   -4.20618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18761e+03    1.41255e+05    4.70541e+05   -2.76900e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94526e+04   -2.87026e+06    5.62959e+05   -2.30730e+06    4.61922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08589e+02   -2.07572e+02   -8.25418e+01    4.21382e-06


DD  step 50869999  vol min/aver 0.653  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       50870000   101740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31544e+03    2.37298e+04    1.67484e+04    1.43526e+03   -4.29842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20803e+03    1.41388e+05    4.70084e+05   -2.76257e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93826e+04   -2.86962e+06    5.65026e+05   -2.30459e+06    4.61988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.06611e+02   -1.01448e+02    4.40151e-06


DD  step 50874999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       50875000   101750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81249e+03    2.35849e+04    1.65908e+04    1.41107e+03   -4.29779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07952e+03    1.42147e+05    4.71791e+05   -2.77000e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94337e+04   -2.87022e+06    5.63894e+05   -2.30632e+06    4.62059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09102e+02   -2.07723e+02   -6.96278e+01    4.27873e-06


DD  step 50879999  vol min/aver 0.642  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       50880000   101760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62700e+03    2.37922e+04    1.65429e+04    1.36104e+03   -4.13464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28492e+03    1.41407e+05    4.71749e+05   -2.76902e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95193e+04   -2.86930e+06    5.64807e+05   -2.30449e+06    4.62124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.07575e+02   -4.24749e+01    4.29673e-06


DD  step 50884999  vol min/aver 0.636  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       50885000   101770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45095e+03    2.39571e+04    1.66883e+04    1.34306e+03   -4.20779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12297e+03    1.41968e+05    4.74670e+05   -2.77275e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95081e+04   -2.87078e+06    5.65686e+05   -2.30509e+06    4.62189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.08135e+02    6.54700e+00    4.31244e-06


DD  step 50889999  vol min/aver 0.628  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       50890000   101780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58345e+03    2.36082e+04    1.66920e+04    1.43008e+03   -4.13839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23571e+03    1.41528e+05    4.72232e+05   -2.76995e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94533e+04   -2.87384e+06    5.65232e+05   -2.30861e+06    4.62257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.07715e+02   -5.74239e+01    4.30996e-06


DD  step 50894999  vol min/aver 0.637  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       50895000   101790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47229e+03    2.36047e+04    1.66703e+04    1.43161e+03   -4.15323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29338e+03    1.42220e+05    4.73156e+05   -2.77531e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95906e+04   -2.86743e+06    5.66186e+05   -2.30125e+06    4.62323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.08519e+02    1.02448e+02    4.33467e-06


DD  step 50899999  vol min/aver 0.647  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       50900000   101800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32276e+03    2.38641e+04    1.67645e+04    1.50543e+03   -4.17291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24853e+03    1.41508e+05    4.72857e+05   -2.76836e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96530e+04   -2.87016e+06    5.68342e+05   -2.30181e+06    4.62388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11540e+02   -2.07477e+02   -5.88684e-02    4.35469e-06


DD  step 50904999  vol min/aver 0.650  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       50905000   101810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38965e+03    2.39509e+04    1.64384e+04    1.44349e+03   -4.17345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31856e+03    1.41575e+05    4.71534e+05   -2.76855e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94385e+04   -2.87106e+06    5.65441e+05   -2.30562e+06    4.62455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.07505e+02   -5.42118e+01    4.22258e-06


DD  step 50909999  vol min/aver 0.620  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       50910000   101820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42620e+03    2.36635e+04    1.67134e+04    1.37483e+03   -4.19804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31289e+03    1.41541e+05    4.71273e+05   -2.77422e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93709e+04   -2.87022e+06    5.65903e+05   -2.30432e+06    4.62520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.08355e+02   -2.93742e+01    4.23442e-06

Writing checkpoint, step 50911650 at Mon Sep 11 13:16:54 2023



DD  step 50914999  vol min/aver 0.617  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       50915000   101830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39993e+03    2.44040e+04    1.66247e+04    1.39596e+03   -4.14306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35817e+03    1.41496e+05    4.72407e+05   -2.77908e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92096e+04   -2.87063e+06    5.64827e+05   -2.30580e+06    4.62587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.09085e+02    8.77002e+01    4.32467e-06


DD  step 50919999  vol min/aver 0.585  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       50920000   101840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82483e+03    2.33500e+04    1.65690e+04    1.42357e+03   -4.07248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21132e+03    1.41361e+05    4.75106e+05   -2.77215e+04   -3.53726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94873e+04   -2.87572e+06    5.63791e+05   -2.31193e+06    4.62652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.08044e+02    2.66939e+00    4.37320e-06


DD  step 50924999  vol min/aver 0.645  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       50925000   101850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66858e+03    2.41010e+04    1.64084e+04    1.40393e+03   -4.14040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28882e+03    1.41687e+05    4.72749e+05   -2.76798e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95491e+04   -2.87097e+06    5.67761e+05   -2.30321e+06    4.62720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11221e+02   -2.07420e+02   -1.72945e+01    4.29868e-06


DD  step 50929999  vol min/aver 0.644  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       50930000   101860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58576e+03    2.41336e+04    1.63728e+04    1.40209e+03   -4.15537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35506e+03    1.41629e+05    4.71964e+05   -2.77237e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93662e+04   -2.86944e+06    5.67694e+05   -2.30174e+06    4.62789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11184e+02   -2.08077e+02    3.03829e+01    4.21243e-06


DD  step 50934999  vol min/aver 0.635  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       50935000   101870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69154e+03    2.38458e+04    1.65080e+04    1.36956e+03   -4.11085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30391e+03    1.41859e+05    4.79068e+05   -2.77471e+04   -3.53907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93442e+04   -2.87294e+06    5.66101e+05   -2.30684e+06    4.62855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.08428e+02    1.22737e+02    4.22432e-06


DD  step 50939999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       50940000   101880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64891e+03    2.37813e+04    1.63869e+04    1.45931e+03   -4.21211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19030e+03    1.41027e+05    4.74004e+05   -2.76647e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95207e+04   -2.87233e+06    5.64157e+05   -2.30817e+06    4.62928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.07194e+02   -5.27921e+01    4.29663e-06


DD  step 50944999  vol min/aver 0.636  load imb.: force  2.5%  pme mesh/force 0.591
           Step           Time
       50945000   101890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54044e+03    2.37555e+04    1.67516e+04    1.44289e+03   -4.21504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37997e+03    1.42025e+05    4.70897e+05   -2.77352e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94417e+04   -2.87019e+06    5.66172e+05   -2.30402e+06    4.62994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.08250e+02   -3.13724e+01    4.27323e-06


DD  step 50949999  vol min/aver 0.622  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       50950000   101900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28405e+03    2.38956e+04    1.63398e+04    1.44462e+03   -4.21939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27152e+03    1.41624e+05    4.74411e+05   -2.77103e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94633e+04   -2.87119e+06    5.64498e+05   -2.30669e+06    4.63060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.07876e+02    4.02226e+01    4.25745e-06


DD  step 50954999  vol min/aver 0.624  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       50955000   101910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16887e+03    2.37994e+04    1.64898e+04    1.40447e+03   -4.14052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26983e+03    1.41433e+05    4.73068e+05   -2.77718e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92764e+04   -2.87355e+06    5.64461e+05   -2.30909e+06    4.63130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.08800e+02    3.71159e+01    4.23660e-06


DD  step 50959999  vol min/aver 0.637  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       50960000   101920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60870e+03    2.36893e+04    1.64169e+04    1.42971e+03   -4.16503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34755e+03    1.41573e+05    4.73878e+05   -2.77099e+04   -3.53349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91975e+04   -2.87322e+06    5.66019e+05   -2.30720e+06    4.63191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.07871e+02    2.78122e+01    4.22732e-06


DD  step 50964999  vol min/aver 0.622  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       50965000   101930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93626e+03    2.37286e+04    1.64892e+04    1.40743e+03   -4.19173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21210e+03    1.41741e+05    4.69923e+05   -2.77278e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93687e+04   -2.86930e+06    5.67734e+05   -2.30157e+06    4.63263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11206e+02   -2.08138e+02   -7.02164e+01    4.31225e-06


DD  step 50969999  vol min/aver 0.627  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       50970000   101940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55297e+03    2.31562e+04    1.65148e+04    1.46991e+03   -4.26645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22845e+03    1.41601e+05    4.74034e+05   -2.77236e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94043e+04   -2.87400e+06    5.66118e+05   -2.30788e+06    4.63324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.08076e+02    4.57426e+01    4.28542e-06


DD  step 50974999  vol min/aver 0.630  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       50975000   101950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44614e+03    2.41262e+04    1.63615e+04    1.37272e+03   -4.20443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29192e+03    1.41535e+05    4.74112e+05   -2.76950e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94975e+04   -2.86955e+06    5.65539e+05   -2.30401e+06    4.63395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.07648e+02    4.64604e+01    4.29532e-06


DD  step 50979999  vol min/aver 0.635  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       50980000   101960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40174e+03    2.37836e+04    1.63224e+04    1.43521e+03   -4.06649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21426e+03    1.41514e+05    4.73600e+05   -2.77281e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.87326e+06    5.66147e+05   -2.30711e+06    4.63460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.08143e+02   -3.84949e+01    4.25117e-06


DD  step 50984999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       50985000   101970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67281e+03    2.38356e+04    1.64769e+04    1.32899e+03   -4.11900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22371e+03    1.41104e+05    4.74238e+05   -2.77262e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94158e+04   -2.86999e+06    5.65820e+05   -2.30417e+06    4.63527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.08115e+02    3.48238e+01    4.24447e-06


DD  step 50989999  vol min/aver 0.601  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       50990000   101980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20596e+03    2.34209e+04    1.64975e+04    1.41813e+03   -4.16218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26823e+03    1.41200e+05    4.71465e+05   -2.77035e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92941e+04   -2.87357e+06    5.62121e+05   -2.31145e+06    4.63594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08130e+02   -2.07774e+02   -3.68932e+01    4.17405e-06


DD  step 50994999  vol min/aver 0.649  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       50995000   101990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23608e+03    2.40444e+04    1.65341e+04    1.45977e+03   -4.15199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32264e+03    1.41409e+05    4.70021e+05   -2.77180e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94006e+04   -2.87114e+06    5.64919e+05   -2.30622e+06    4.63665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.07992e+02   -2.72439e+01    4.27669e-06


DD  step 50999999  vol min/aver 0.644  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       51000000   102000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40616e+03    2.32869e+04    1.64844e+04    1.40860e+03   -4.08765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34339e+03    1.41148e+05    4.74673e+05   -2.77409e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94056e+04   -2.87310e+06    5.65628e+05   -2.30747e+06    4.63722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.08336e+02    5.90471e+01    4.28729e-06


DD  step 51004999  vol min/aver 0.638  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       51005000   102010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91491e+03    2.37925e+04    1.65887e+04    1.48138e+03   -4.16980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07894e+03    1.41342e+05    4.72953e+05   -2.77041e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95151e+04   -2.86840e+06    5.65184e+05   -2.30322e+06    4.63794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.07783e+02   -2.91816e+01    4.37025e-06


DD  step 51009999  vol min/aver 0.615  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       51010000   102020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61409e+03    2.39151e+04    1.64320e+04    1.47357e+03   -4.09808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24906e+03    1.41326e+05    4.77684e+05   -2.77261e+04   -3.53553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95765e+04   -2.87108e+06    5.66955e+05   -2.30413e+06    4.63859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10779e+02   -2.08114e+02    1.31526e+02    4.36710e-06


DD  step 51014999  vol min/aver 0.627  load imb.: force  3.8%  pme mesh/force 0.564
           Step           Time
       51015000   102030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54412e+03    2.37267e+04    1.65963e+04    1.41016e+03   -4.24663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25522e+03    1.41942e+05    4.73400e+05   -2.77333e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95719e+04   -2.86917e+06    5.66740e+05   -2.30243e+06    4.63923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.08221e+02    6.30788e+01    4.39009e-06


DD  step 51019999  vol min/aver 0.630  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       51020000   102040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69355e+03    2.42958e+04    1.65209e+04    1.31863e+03   -4.21098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16149e+03    1.41223e+05    4.71809e+05   -2.77425e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93679e+04   -2.87108e+06    5.68820e+05   -2.30226e+06    4.63991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11802e+02   -2.08359e+02   -6.85240e+00    4.29864e-06


DD  step 51024999  vol min/aver 0.612  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       51025000   102050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34552e+03    2.34456e+04    1.65403e+04    1.40479e+03   -4.18398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10595e+03    1.41716e+05    4.71954e+05   -2.76740e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94036e+04   -2.87348e+06    5.64146e+05   -2.30934e+06    4.64056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.07332e+02   -1.10581e+02    4.26326e-06


DD  step 51029999  vol min/aver 0.636  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       51030000   102060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75313e+03    2.36259e+04    1.65431e+04    1.35301e+03   -4.11650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24391e+03    1.41725e+05    4.71187e+05   -2.77182e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93098e+04   -2.87118e+06    5.66976e+05   -2.30421e+06    4.64128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.07995e+02   -6.18550e+01    4.31676e-06


DD  step 51034999  vol min/aver 0.635  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       51035000   102070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54918e+03    2.38726e+04    1.66775e+04    1.38673e+03   -4.13322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25559e+03    1.41842e+05    4.74189e+05   -2.77238e+04   -3.53240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94485e+04   -2.87103e+06    5.66174e+05   -2.30486e+06    4.64198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.08079e+02    2.65952e+01    4.33483e-06


DD  step 51039999  vol min/aver 0.641  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       51040000   102080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72918e+03    2.39343e+04    1.64528e+04    1.44528e+03   -4.12137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26954e+03    1.41079e+05    4.70105e+05   -2.76500e+04   -3.52424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96719e+04   -2.86732e+06    5.66338e+05   -2.30099e+06    4.64260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.06974e+02   -6.42662e+01    4.19829e-06

Writing checkpoint, step 51041500 at Mon Sep 11 13:31:54 2023



DD  step 51044999  vol min/aver 0.644  load imb.: force  1.7%  pme mesh/force 0.559
           Step           Time
       51045000   102090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43250e+03    2.39933e+04    1.65788e+04    1.44724e+03   -4.19361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12184e+03    1.41286e+05    4.70452e+05   -2.77065e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92826e+04   -2.87000e+06    5.65362e+05   -2.30464e+06    4.64329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.07820e+02   -5.90181e+01    4.39448e-06


DD  step 51049999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       51050000   102100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68777e+03    2.38274e+04    1.63694e+04    1.39182e+03   -4.17861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29869e+03    1.41352e+05    4.69565e+05   -2.77014e+04   -3.52545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97400e+04   -2.86910e+06    5.65773e+05   -2.30333e+06    4.64396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.07743e+02   -7.78032e+01    4.35039e-06


DD  step 51054999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       51055000   102110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71085e+03    2.41018e+04    1.65092e+04    1.32228e+03   -4.05450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29633e+03    1.40980e+05    4.73037e+05   -2.77633e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92750e+04   -2.86979e+06    5.67837e+05   -2.30195e+06    4.64462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11263e+02   -2.08672e+02    2.84366e+00    4.31826e-06


DD  step 51059999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       51060000   102120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55397e+03    2.37142e+04    1.65200e+04    1.39274e+03   -4.17150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27200e+03    1.41482e+05    4.68959e+05   -2.77254e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95689e+04   -2.87027e+06    5.67547e+05   -2.30272e+06    4.64522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.08103e+02   -6.94786e+01    4.19132e-06


DD  step 51064999  vol min/aver 0.655  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       51065000   102130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38738e+03    2.39670e+04    1.65609e+04    1.49856e+03   -4.17149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33208e+03    1.41224e+05    4.72193e+05   -2.76951e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95696e+04   -2.87100e+06    5.64730e+05   -2.30627e+06    4.64591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.07648e+02    1.97313e+01    4.27085e-06


DD  step 51069999  vol min/aver 0.665  load imb.: force  1.8%  pme mesh/force 0.554
           Step           Time
       51070000   102140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41333e+03    2.41020e+04    1.63460e+04    1.41959e+03   -4.04166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36532e+03    1.41371e+05    4.71616e+05   -2.77447e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96008e+04   -2.86835e+06    5.66453e+05   -2.30190e+06    4.64660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.08393e+02    2.31507e+01    4.30646e-06


DD  step 51074999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       51075000   102150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15167e+03    2.40433e+04    1.64124e+04    1.43962e+03   -4.10544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33560e+03    1.41273e+05    4.71903e+05   -2.77176e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93754e+04   -2.87513e+06    5.65811e+05   -2.30932e+06    4.64723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.07987e+02   -3.56872e+01    4.28356e-06


DD  step 51079999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       51080000   102160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58182e+03    2.37778e+04    1.62667e+04    1.41478e+03   -4.04086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26663e+03    1.41433e+05    4.70634e+05   -2.77087e+04   -3.52333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95541e+04   -2.86615e+06    5.65523e+05   -2.30063e+06    4.64790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.07852e+02    3.65979e+00    4.31241e-06


DD  step 51084999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       51085000   102170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44291e+03    2.40020e+04    1.65609e+04    1.43903e+03   -4.15907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26243e+03    1.41622e+05    4.75846e+05   -2.77353e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96456e+04   -2.87051e+06    5.64038e+05   -2.30647e+06    4.64863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09180e+02   -2.08251e+02    9.22685e+01    4.32064e-06


DD  step 51089999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       51090000   102180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37848e+03    2.39109e+04    1.64358e+04    1.58153e+03   -4.02358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19551e+03    1.40999e+05    4.72992e+05   -2.77245e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92933e+04   -2.87158e+06    5.66380e+05   -2.30520e+06    4.64926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.08089e+02    3.27589e+01    4.20459e-06


DD  step 51094999  vol min/aver 0.649  load imb.: force  1.7%  pme mesh/force 0.556
           Step           Time
       51095000   102190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59887e+03    2.35925e+04    1.65676e+04    1.58709e+03   -4.21560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25232e+03    1.41239e+05    4.70628e+05   -2.77487e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92996e+04   -2.87096e+06    5.67256e+05   -2.30370e+06    4.64990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10944e+02   -2.08452e+02   -4.10252e+01    4.22394e-06


DD  step 51099999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       51100000   102200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36728e+03    2.36769e+04    1.64078e+04    1.53402e+03   -4.10281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19134e+03    1.41305e+05    4.73681e+05   -2.77337e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95666e+04   -2.87159e+06    5.65610e+05   -2.30598e+06    4.65059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.08228e+02    4.52328e+01    4.32954e-06


DD  step 51104999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       51105000   102210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71578e+03    2.38621e+04    1.64045e+04    1.41005e+03   -4.21500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19151e+03    1.40528e+05    4.71233e+05   -2.76770e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95767e+04   -2.86898e+06    5.66213e+05   -2.30277e+06    4.65129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.07378e+02   -3.03038e+01    4.31959e-06


DD  step 51109999  vol min/aver 0.642  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       51110000   102220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62828e+03    2.35543e+04    1.62665e+04    1.47434e+03   -4.09386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18236e+03    1.40681e+05    4.72599e+05   -2.77528e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87019e+06    5.65416e+05   -2.30477e+06    4.65192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.08513e+02    4.21912e+01    4.29357e-06


DD  step 51114999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       51115000   102230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57210e+03    2.39004e+04    1.66188e+04    1.35056e+03   -4.21614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34570e+03    1.40741e+05    4.72999e+05   -2.76894e+04   -3.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95326e+04   -2.86668e+06    5.65811e+05   -2.30087e+06    4.65259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.07563e+02    4.58140e+01    4.29880e-06


DD  step 51119999  vol min/aver 0.632  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       51120000   102240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63856e+03    2.33467e+04    1.64468e+04    1.44071e+03   -4.16501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20307e+03    1.41387e+05    4.73919e+05   -2.77506e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94109e+04   -2.87479e+06    5.66395e+05   -2.30839e+06    4.65327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.08481e+02    5.52861e+00    4.31245e-06


DD  step 51124999  vol min/aver 0.645  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       51125000   102250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53455e+03    2.40080e+04    1.66821e+04    1.43438e+03   -4.09751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35167e+03    1.41076e+05    4.70000e+05   -2.76971e+04   -3.52616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95963e+04   -2.86927e+06    5.66866e+05   -2.30240e+06    4.65393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.07678e+02   -3.09890e+01    4.22882e-06


DD  step 51129999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       51130000   102260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84882e+03    2.38235e+04    1.62681e+04    1.33385e+03   -4.12009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23871e+03    1.40846e+05    4.73090e+05   -2.76843e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94190e+04   -2.87038e+06    5.66754e+05   -2.30362e+06    4.65461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.07487e+02   -5.18593e+01    4.34278e-06


DD  step 51134999  vol min/aver 0.642  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       51135000   102270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47240e+03    2.36350e+04    1.64797e+04    1.48229e+03   -3.98449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32948e+03    1.41738e+05    4.72249e+05   -2.76809e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96480e+04   -2.86970e+06    5.64281e+05   -2.30542e+06    4.65531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.07437e+02   -3.70221e+00    4.17446e-06


DD  step 51139999  vol min/aver 0.651  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       51140000   102280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58069e+03    2.38168e+04    1.65534e+04    1.47788e+03   -4.24728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39065e+03    1.41607e+05    4.68331e+05   -2.77367e+04   -3.52380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95160e+04   -2.86851e+06    5.68329e+05   -2.30018e+06    4.65593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11532e+02   -2.08273e+02   -5.78118e+01    4.42844e-06


DD  step 51144999  vol min/aver 0.637  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       51145000   102290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40412e+03    2.41975e+04    1.66782e+04    1.29618e+03   -4.30350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25700e+03    1.41449e+05    4.72409e+05   -2.76675e+04   -3.52628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92672e+04   -2.86729e+06    5.64477e+05   -2.30281e+06    4.65665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.07236e+02    8.01335e+00    4.26240e-06


DD  step 51149999  vol min/aver 0.655  load imb.: force  4.5%  pme mesh/force 0.572
           Step           Time
       51150000   102300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56900e+03    2.36127e+04    1.64679e+04    1.42711e+03   -4.08848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20630e+03    1.41387e+05    4.74782e+05   -2.77280e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96429e+04   -2.86958e+06    5.66857e+05   -2.30273e+06    4.65728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10726e+02   -2.08141e+02    7.34362e+01    4.36652e-06


DD  step 51154999  vol min/aver 0.660  load imb.: force  4.1%  pme mesh/force 0.568
           Step           Time
       51155000   102310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89246e+03    2.35814e+04    1.65666e+04    1.39148e+03   -4.10240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26362e+03    1.40746e+05    4.71530e+05   -2.77634e+04   -3.52819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94402e+04   -2.87064e+06    5.65776e+05   -2.30486e+06    4.65800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.08672e+02    3.47324e+00    4.32623e-06


DD  step 51159999  vol min/aver 0.669  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       51160000   102320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31065e+03    2.38319e+04    1.65915e+04    1.51989e+03   -4.29774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20724e+03    1.41248e+05    4.70925e+05   -2.77372e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93973e+04   -2.87203e+06    5.63376e+05   -2.30865e+06    4.65866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08818e+02   -2.08279e+02   -5.08843e+01    4.26432e-06


DD  step 51164999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       51165000   102330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23907e+03    2.37720e+04    1.64607e+04    1.39453e+03   -4.22885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12704e+03    1.41545e+05    4.75043e+05   -2.77330e+04   -3.53619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93049e+04   -2.87527e+06    5.65118e+05   -2.31015e+06    4.65931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.08217e+02    2.59453e+01    4.26638e-06


DD  step 51169999  vol min/aver 0.670  load imb.: force 13.6%  pme mesh/force 0.657
           Step           Time
       51170000   102340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46749e+03    2.37388e+04    1.65109e+04    1.37991e+03   -4.08305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30879e+03    1.41434e+05    4.73574e+05   -2.76758e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96235e+04   -2.86928e+06    5.63773e+05   -2.30550e+06    4.66001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09035e+02   -2.07360e+02    1.83346e+01    4.18132e-06

Writing checkpoint, step 51171450 at Mon Sep 11 13:46:54 2023



DD  step 51174999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       51175000   102350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48126e+03    2.39247e+04    1.65849e+04    1.43746e+03   -4.20435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29719e+03    1.41245e+05    4.73792e+05   -2.77801e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93359e+04   -2.86986e+06    5.65392e+05   -2.30447e+06    4.66073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.08923e+02    8.92996e+01    4.24196e-06


DD  step 51179999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       51180000   102360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65640e+03    2.38248e+04    1.66455e+04    1.41668e+03   -4.21773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25015e+03    1.41772e+05    4.70376e+05   -2.76814e+04   -3.52290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94494e+04   -2.86541e+06    5.65240e+05   -2.30017e+06    4.66135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.07444e+02    1.50211e+01    4.30258e-06


DD  step 51184999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       51185000   102370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53856e+03    2.42070e+04    1.64017e+04    1.50196e+03   -4.22307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17476e+03    1.41258e+05    4.71727e+05   -2.76785e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95909e+04   -2.87029e+06    5.65343e+05   -2.30495e+06    4.66209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.07401e+02   -5.75239e+01    4.14515e-06


DD  step 51189999  vol min/aver 0.642  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       51190000   102380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47114e+03    2.38908e+04    1.64652e+04    1.42832e+03   -4.16266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17535e+03    1.40888e+05    4.74325e+05   -2.76903e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95591e+04   -2.86932e+06    5.64605e+05   -2.30472e+06    4.66270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.07578e+02    4.50494e+01    4.26965e-06


DD  step 51194999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       51195000   102390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41987e+03    2.37080e+04    1.64767e+04    1.41341e+03   -4.30131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23401e+03    1.41523e+05    4.70456e+05   -2.77336e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94790e+04   -2.87008e+06    5.65638e+05   -2.30444e+06    4.66333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.08227e+02   -3.39658e+01    4.32481e-06


DD  step 51199999  vol min/aver 0.648  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       51200000   102400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33856e+03    2.36141e+04    1.64135e+04    1.40093e+03   -4.28707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21056e+03    1.41516e+05    4.76729e+05   -2.77144e+04   -3.53783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94850e+04   -2.87512e+06    5.64251e+05   -2.31087e+06    4.66398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09297e+02   -2.07937e+02    6.01014e+01    4.26155e-06


DD  step 51204999  vol min/aver 0.642  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       51205000   102410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53576e+03    2.41779e+04    1.66126e+04    1.38853e+03   -4.16013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15550e+03    1.40961e+05    4.73176e+05   -2.77596e+04   -3.53440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95780e+04   -2.87474e+06    5.66572e+05   -2.30817e+06    4.66466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10569e+02   -2.08616e+02    4.71999e+00    4.24264e-06


DD  step 51209999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       51210000   102420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34945e+03    2.41687e+04    1.64747e+04    1.42428e+03   -4.16629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33131e+03    1.41254e+05    4.72144e+05   -2.76941e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94469e+04   -2.87231e+06    5.67166e+05   -2.30514e+06    4.66529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.07634e+02    1.34703e+01    4.31735e-06


DD  step 51214999  vol min/aver 0.644  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       51215000   102430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36021e+03    2.39160e+04    1.66058e+04    1.40851e+03   -4.11364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34789e+03    1.41131e+05    4.71844e+05   -2.76821e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96156e+04   -2.86998e+06    5.65709e+05   -2.30428e+06    4.66598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.07455e+02   -1.84343e+01    4.48874e-06


DD  step 51219999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       51220000   102440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54009e+03    2.30883e+04    1.65634e+04    1.34698e+03   -4.23531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35023e+03    1.41363e+05    4.75674e+05   -2.77158e+04   -3.53847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92518e+04   -2.87724e+06    5.64860e+05   -2.31238e+06    4.66662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.07959e+02    4.94551e+01    4.29279e-06


DD  step 51224999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       51225000   102450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32764e+03    2.37586e+04    1.67267e+04    1.51419e+03   -4.18532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25273e+03    1.41025e+05    4.71060e+05   -2.76749e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95740e+04   -2.87012e+06    5.66511e+05   -2.30361e+06    4.66722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.07346e+02   -3.97399e+01    4.31026e-06


DD  step 51229999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       51230000   102460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59750e+03    2.38725e+04    1.64290e+04    1.41182e+03   -4.24960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32069e+03    1.41158e+05    4.73281e+05   -2.76856e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95191e+04   -2.86979e+06    5.64877e+05   -2.30492e+06    4.66797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.07507e+02    1.92498e+01    4.32165e-06


DD  step 51234999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       51235000   102470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54533e+03    2.37117e+04    1.67400e+04    1.47886e+03   -4.14712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32138e+03    1.41187e+05    4.72294e+05   -2.77032e+04   -3.52609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93478e+04   -2.86732e+06    5.67310e+05   -2.30001e+06    4.66862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.07769e+02    1.62573e+01    4.33962e-06


DD  step 51239999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       51240000   102480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82069e+03    2.39391e+04    1.66406e+04    1.37547e+03   -4.29862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21815e+03    1.41673e+05    4.71752e+05   -2.77139e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93488e+04   -2.86839e+06    5.67976e+05   -2.30042e+06    4.66926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11339e+02   -2.07931e+02    1.61799e+01    4.37017e-06


DD  step 51244999  vol min/aver 0.652  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       51245000   102490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46397e+03    2.40353e+04    1.66186e+04    1.34899e+03   -4.23502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33590e+03    1.40874e+05    4.70620e+05   -2.77055e+04   -3.52526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95499e+04   -2.86835e+06    5.64253e+05   -2.30410e+06    4.66995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.07805e+02   -1.16315e+01    4.21218e-06


DD  step 51249999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       51250000   102500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37296e+03    2.38964e+04    1.66296e+04    1.44586e+03   -4.24048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27322e+03    1.41427e+05    4.72307e+05   -2.76983e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93454e+04   -2.87176e+06    5.64370e+05   -2.30739e+06    4.67058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09362e+02   -2.07696e+02   -2.20022e+01    4.41326e-06


DD  step 51254999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       51255000   102510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51770e+03    2.38539e+04    1.66010e+04    1.44620e+03   -4.33952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17799e+03    1.41352e+05    4.74104e+05   -2.77671e+04   -3.53424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95731e+04   -2.87372e+06    5.65474e+05   -2.30825e+06    4.67123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.08729e+02    1.18483e+01    4.15830e-06


DD  step 51259999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       51260000   102520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54207e+03    2.35530e+04    1.64617e+04    1.43421e+03   -4.21833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37839e+03    1.41364e+05    4.72503e+05   -2.76671e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.86879e+06    5.67774e+05   -2.30101e+06    4.67186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11228e+02   -2.07229e+02   -1.19322e+01    4.36311e-06


DD  step 51264999  vol min/aver 0.674  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       51265000   102530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52156e+03    2.43511e+04    1.65825e+04    1.62600e+03   -4.20616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17243e+03    1.41651e+05    4.69539e+05   -2.77278e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96679e+04   -2.86878e+06    5.67224e+05   -2.30155e+06    4.67256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10927e+02   -2.08139e+02   -6.33030e+01    4.30622e-06


DD  step 51269999  vol min/aver 0.694  load imb.: force  1.8%  pme mesh/force 0.572
           Step           Time
       51270000   102540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63072e+03    2.43590e+04    1.65356e+04    1.38189e+03   -4.21383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29588e+03    1.41104e+05    4.72492e+05   -2.77492e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93073e+04   -2.87210e+06    5.65372e+05   -2.30673e+06    4.67325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.08460e+02   -1.37159e+01    4.37122e-06


DD  step 51274999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       51275000   102550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28118e+03    2.39852e+04    1.67974e+04    1.46305e+03   -4.18273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34683e+03    1.41374e+05    4.71357e+05   -2.77352e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96538e+04   -2.86870e+06    5.65046e+05   -2.30366e+06    4.67389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.08249e+02    1.08834e+01    4.43818e-06


DD  step 51279999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       51280000   102560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47171e+03    2.40820e+04    1.66707e+04    1.45545e+03   -4.21562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25402e+03    1.40821e+05    4.72004e+05   -2.77120e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97056e+04   -2.86964e+06    5.65457e+05   -2.30418e+06    4.67453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.07903e+02    1.02698e+01    4.42631e-06


DD  step 51284999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       51285000   102570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40170e+03    2.39320e+04    1.66907e+04    1.45065e+03   -4.32049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05482e+03    1.41655e+05    4.72444e+05   -2.76962e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94707e+04   -2.87263e+06    5.65095e+05   -2.30754e+06    4.67518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.07666e+02   -5.80252e+01    4.41715e-06


DD  step 51289999  vol min/aver 0.661  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       51290000   102580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56589e+03    2.39708e+04    1.63140e+04    1.48045e+03   -4.15667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22046e+03    1.41117e+05    4.70361e+05   -2.77029e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93691e+04   -2.86979e+06    5.64302e+05   -2.30549e+06    4.67588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.07765e+02   -3.12547e+01    4.30156e-06


DD  step 51294999  vol min/aver 0.670  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       51295000   102590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60565e+03    2.41382e+04    1.65417e+04    1.47052e+03   -4.26859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08603e+03    1.41655e+05    4.74895e+05   -2.76925e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95284e+04   -2.86984e+06    5.65621e+05   -2.30422e+06    4.67660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.07609e+02    8.77034e+01    4.27767e-06


DD  step 51299999  vol min/aver 0.681  load imb.: force  3.9%  pme mesh/force 0.571
           Step           Time
       51300000   102600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48045e+03    2.39808e+04    1.65872e+04    1.43711e+03   -4.19667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33097e+03    1.41740e+05    4.73420e+05   -2.77439e+04   -3.53503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96593e+04   -2.87433e+06    5.66546e+05   -2.30779e+06    4.67725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.08380e+02   -1.39461e+01    4.38680e-06

Writing checkpoint, step 51301300 at Mon Sep 11 14:01:54 2023



DD  step 51304999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       51305000   102610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35073e+03    2.36164e+04    1.66117e+04    1.55099e+03   -4.07331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16425e+03    1.41166e+05    4.72547e+05   -2.77246e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95851e+04   -2.87202e+06    5.63634e+05   -2.30839e+06    4.67790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08959e+02   -2.08091e+02   -4.27453e+01    4.37385e-06


DD  step 51309999  vol min/aver 0.648  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       51310000   102620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58141e+03    2.37448e+04    1.68714e+04    1.40399e+03   -4.35075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30449e+03    1.41704e+05    4.72286e+05   -2.76983e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95415e+04   -2.86911e+06    5.65996e+05   -2.30311e+06    4.67859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.07696e+02    7.82462e+00    4.33681e-06


DD  step 51314999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       51315000   102630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77500e+03    2.35179e+04    1.64723e+04    1.28156e+03   -4.10737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16480e+03    1.41430e+05    4.71979e+05   -2.77179e+04   -3.53192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93892e+04   -2.87374e+06    5.65645e+05   -2.30810e+06    4.67926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.07991e+02   -1.00782e+02    4.32254e-06


DD  step 51319999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       51320000   102640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49350e+03    2.41968e+04    1.63004e+04    1.37525e+03   -4.22409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19736e+03    1.41038e+05    4.72273e+05   -2.77544e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95673e+04   -2.87256e+06    5.66777e+05   -2.30578e+06    4.67989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.08538e+02    1.98437e+01    4.46722e-06


DD  step 51324999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       51325000   102650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57955e+03    2.42998e+04    1.65642e+04    1.42703e+03   -4.23939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13847e+03    1.41134e+05    4.73441e+05   -2.76890e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93792e+04   -2.86828e+06    5.65137e+05   -2.30314e+06    4.68062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.07557e+02    2.31230e+01    4.31311e-06


DD  step 51329999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       51330000   102660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37221e+03    2.37938e+04    1.63641e+04    1.43637e+03   -4.23247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32140e+03    1.42077e+05    4.73190e+05   -2.77345e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93408e+04   -2.87243e+06    5.63295e+05   -2.30914e+06    4.68130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08773e+02   -2.08240e+02   -3.81470e-04    4.38393e-06


DD  step 51334999  vol min/aver 0.663  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       51335000   102670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41995e+03    2.42011e+04    1.65067e+04    1.47699e+03   -4.25612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34000e+03    1.41280e+05    4.73647e+05   -2.77102e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94250e+04   -2.87130e+06    5.67317e+05   -2.30398e+06    4.68192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10978e+02   -2.07875e+02    5.94599e+01    4.27511e-06


DD  step 51339999  vol min/aver 0.633  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       51340000   102680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08193e+03    2.40312e+04    1.66412e+04    1.41255e+03   -4.10205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33759e+03    1.41721e+05    4.72309e+05   -2.76847e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94589e+04   -2.87049e+06    5.67327e+05   -2.30316e+06    4.68260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10983e+02   -2.07493e+02    6.75276e+01    4.28138e-06


DD  step 51344999  vol min/aver 0.639  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       51345000   102690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36961e+03    2.36770e+04    1.63833e+04    1.45509e+03   -4.27959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35574e+03    1.41319e+05    4.74177e+05   -2.77474e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97200e+04   -2.87333e+06    5.64577e+05   -2.30875e+06    4.68327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.08432e+02    3.99992e+01    4.31407e-06


DD  step 51349999  vol min/aver 0.629  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       51350000   102700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35676e+03    2.44028e+04    1.66907e+04    1.35616e+03   -4.24211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41576e+03    1.41174e+05    4.73671e+05   -2.77249e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92058e+04   -2.86940e+06    5.65887e+05   -2.30352e+06    4.68396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.08096e+02    1.05456e+02    4.29866e-06


DD  step 51354999  vol min/aver 0.645  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       51355000   102710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52705e+03    2.38046e+04    1.64112e+04    1.34489e+03   -4.19529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28095e+03    1.41071e+05    4.74703e+05   -2.76795e+04   -3.53440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93630e+04   -2.87377e+06    5.65467e+05   -2.30831e+06    4.68461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.07415e+02    2.12538e+01    4.34175e-06


DD  step 51359999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       51360000   102720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70215e+03    2.37735e+04    1.66077e+04    1.37515e+03   -4.18369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13455e+03    1.40760e+05    4.76684e+05   -2.77905e+04   -3.53549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93786e+04   -2.87305e+06    5.65292e+05   -2.30776e+06    4.68526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.09081e+02    9.09944e+01    4.37100e-06


DD  step 51364999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       51365000   102730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47504e+03    2.41807e+04    1.66323e+04    1.38975e+03   -4.16489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18843e+03    1.41118e+05    4.73687e+05   -2.77154e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95492e+04   -2.87151e+06    5.67312e+05   -2.30420e+06    4.68597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10975e+02   -2.07952e+02    3.87525e+01    4.43335e-06


DD  step 51369999  vol min/aver 0.653  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       51370000   102740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42411e+03    2.39893e+04    1.64764e+04    1.47602e+03   -4.38431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21333e+03    1.41210e+05    4.78979e+05   -2.76673e+04   -3.54008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93586e+04   -2.87501e+06    5.65865e+05   -2.30914e+06    4.68664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.07232e+02    1.16781e+02    4.25800e-06


DD  step 51374999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       51375000   102750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42813e+03    2.39193e+04    1.65575e+04    1.49523e+03   -4.11983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25349e+03    1.41202e+05    4.72507e+05   -2.77027e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.87016e+06    5.62626e+05   -2.30753e+06    4.68735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08406e+02   -2.07763e+02   -2.77462e+01    4.27525e-06


DD  step 51379999  vol min/aver 0.658  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       51380000   102760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47728e+03    2.41196e+04    1.66977e+04    1.34562e+03   -4.28393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19738e+03    1.41369e+05    4.76872e+05   -2.77002e+04   -3.53618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95459e+04   -2.87254e+06    5.65937e+05   -2.30660e+06    4.68802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.07726e+02    5.22455e+01    4.38132e-06


DD  step 51384999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       51385000   102770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39085e+03    2.41104e+04    1.66465e+04    1.38353e+03   -4.31407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26716e+03    1.41062e+05    4.71007e+05   -2.77161e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93846e+04   -2.87075e+06    5.68706e+05   -2.30205e+06    4.68864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11739e+02   -2.07964e+02   -2.16427e+01    4.39148e-06


DD  step 51389999  vol min/aver 0.638  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       51390000   102780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38700e+03    2.33777e+04    1.66603e+04    1.57268e+03   -4.27043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26497e+03    1.41507e+05    4.71336e+05   -2.76954e+04   -3.52746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.86986e+06    5.67527e+05   -2.30234e+06    4.68933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.07653e+02    1.38244e+01    4.42380e-06


DD  step 51394999  vol min/aver 0.670  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       51395000   102790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43911e+03    2.37580e+04    1.64838e+04    1.45910e+03   -4.43901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38547e+03    1.41652e+05    4.73371e+05   -2.77423e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94612e+04   -2.87190e+06    5.69061e+05   -2.30284e+06    4.69002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11934e+02   -2.08356e+02   -7.48740e+00    4.38988e-06


DD  step 51399999  vol min/aver 0.648  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       51400000   102800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50789e+03    2.42040e+04    1.63693e+04    1.36701e+03   -4.31746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21459e+03    1.41376e+05    4.72945e+05   -2.76781e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96536e+04   -2.87087e+06    5.66434e+05   -2.30444e+06    4.69067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.07394e+02   -4.32522e+01    4.43209e-06


DD  step 51404999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       51405000   102810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65034e+03    2.39935e+04    1.66733e+04    1.47841e+03   -4.26520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32897e+03    1.41815e+05    4.72977e+05   -2.77277e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93273e+04   -2.87024e+06    5.66603e+05   -2.30363e+06    4.69139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.08137e+02    3.63305e+01    4.22656e-06


DD  step 51409999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       51410000   102820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81514e+03    2.36751e+04    1.65698e+04    1.43740e+03   -4.20091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01182e+03    1.41633e+05    4.75150e+05   -2.76999e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92637e+04   -2.87073e+06    5.63903e+05   -2.30682e+06    4.69206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.07720e+02    6.64891e+00    4.44864e-06


DD  step 51414999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       51415000   102830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45188e+03    2.35751e+04    1.63298e+04    1.38553e+03   -4.13407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36658e+03    1.41563e+05    4.72138e+05   -2.76708e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91716e+04   -2.87119e+06    5.66324e+05   -2.30487e+06    4.69269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.07285e+02   -2.82526e+00    4.35658e-06


DD  step 51419999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       51420000   102840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43310e+03    2.33322e+04    1.63505e+04    1.39974e+03   -4.13504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23849e+03    1.41195e+05    4.74536e+05   -2.77647e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94686e+04   -2.87331e+06    5.64732e+05   -2.30858e+06    4.69332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.08692e+02    6.40329e+01    4.40082e-06


DD  step 51424999  vol min/aver 0.623  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       51425000   102850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61149e+03    2.37561e+04    1.64675e+04    1.38877e+03   -4.13375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15760e+03    1.40859e+05    4.74106e+05   -2.76936e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92716e+04   -2.87155e+06    5.65112e+05   -2.30644e+06    4.69402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.07627e+02   -3.37565e+01    4.31586e-06


DD  step 51429999  vol min/aver 0.649  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       51430000   102860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30422e+03    2.37343e+04    1.67682e+04    1.36118e+03   -4.22494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15423e+03    1.40830e+05    4.75308e+05   -2.77562e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94925e+04   -2.87185e+06    5.65966e+05   -2.30589e+06    4.69467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.08565e+02    8.80558e+01    4.39769e-06

Writing checkpoint, step 51431150 at Mon Sep 11 14:16:54 2023



DD  step 51434999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       51435000   102870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47549e+03    2.38955e+04    1.64777e+04    1.47585e+03   -4.23533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22259e+03    1.40940e+05    4.74451e+05   -2.77419e+04   -3.53291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93879e+04   -2.87256e+06    5.65728e+05   -2.30683e+06    4.69537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.08350e+02    4.49864e+01    4.29414e-06


DD  step 51439999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       51440000   102880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68075e+03    2.41651e+04    1.64989e+04    1.44000e+03   -4.07535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21861e+03    1.40523e+05    4.74009e+05   -2.77488e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94417e+04   -2.87230e+06    5.65796e+05   -2.30651e+06    4.69606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.08454e+02    4.17086e+01    4.25371e-06


DD  step 51444999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       51445000   102890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74987e+03    2.39400e+04    1.63948e+04    1.38030e+03   -4.14360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28446e+03    1.41081e+05    4.74792e+05   -2.77249e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95229e+04   -2.87025e+06    5.67239e+05   -2.30301e+06    4.69672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.08095e+02    9.38311e+01    4.54642e-06


DD  step 51449999  vol min/aver 0.654  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       51450000   102900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42702e+03    2.38838e+04    1.63739e+04    1.32677e+03   -4.27077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23011e+03    1.41004e+05    4.74229e+05   -2.77150e+04   -3.53476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92618e+04   -2.87501e+06    5.64799e+05   -2.31021e+06    4.69734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.07947e+02   -4.74095e+00    4.42997e-06


DD  step 51454999  vol min/aver 0.661  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       51455000   102910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26387e+03    2.39487e+04    1.64151e+04    1.44831e+03   -4.13284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27433e+03    1.41321e+05    4.74089e+05   -2.77171e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94522e+04   -2.87383e+06    5.64826e+05   -2.30900e+06    4.69798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.07978e+02   -3.93301e+00    4.35438e-06


DD  step 51459999  vol min/aver 0.652  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       51460000   102920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80703e+03    2.35989e+04    1.64945e+04    1.43561e+03   -3.95306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18917e+03    1.40417e+05    4.73740e+05   -2.77149e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93278e+04   -2.87209e+06    5.65207e+05   -2.30689e+06    4.69861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.07945e+02    1.57410e-01    4.40881e-06


DD  step 51464999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       51465000   102930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42677e+03    2.40580e+04    1.63487e+04    1.40565e+03   -4.15167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34511e+03    1.41532e+05    4.73360e+05   -2.77221e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96926e+04   -2.86782e+06    5.64781e+05   -2.30304e+06    4.69936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.08053e+02    3.08503e+01    4.42546e-06


DD  step 51469999  vol min/aver 0.648  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       51470000   102940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44947e+03    2.38370e+04    1.65119e+04    1.46223e+03   -4.21816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34762e+03    1.41214e+05    4.74010e+05   -2.77301e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95647e+04   -2.87047e+06    5.62978e+05   -2.30749e+06    4.70002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08599e+02   -2.08174e+02    7.85735e+01    4.34350e-06


DD  step 51474999  vol min/aver 0.622  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       51475000   102950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68564e+03    2.37387e+04    1.65842e+04    1.39649e+03   -4.21620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27336e+03    1.41249e+05    4.73545e+05   -2.77352e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96842e+04   -2.87146e+06    5.67674e+05   -2.30379e+06    4.70062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11173e+02   -2.08249e+02    3.06651e+01    4.49649e-06


DD  step 51479999  vol min/aver 0.654  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       51480000   102960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46786e+03    2.42340e+04    1.65792e+04    1.40732e+03   -4.25639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29369e+03    1.41609e+05    4.75394e+05   -2.77074e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87027e+06    5.65816e+05   -2.30445e+06    4.70140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.07834e+02    5.66599e+01    4.38015e-06


DD  step 51484999  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       51485000   102970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57648e+03    2.38366e+04    1.64894e+04    1.36221e+03   -4.04041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12787e+03    1.41436e+05    4.71566e+05   -2.76884e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95864e+04   -2.86953e+06    5.65471e+05   -2.30406e+06    4.70201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.07548e+02   -2.07413e+01    4.46030e-06


DD  step 51489999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       51490000   102980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62998e+03    2.41502e+04    1.65498e+04    1.39457e+03   -4.12417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21617e+03    1.41483e+05    4.71686e+05   -2.77908e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91960e+04   -2.87386e+06    5.65988e+05   -2.30787e+06    4.70270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.09084e+02   -3.11487e+01    4.40659e-06


DD  step 51494999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       51495000   102990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38522e+03    2.35279e+04    1.65354e+04    1.36513e+03   -4.11959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29234e+03    1.41357e+05    4.69883e+05   -2.76947e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95592e+04   -2.87198e+06    5.64759e+05   -2.30722e+06    4.70334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.07643e+02   -7.63925e+01    4.25168e-06


DD  step 51499999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       51500000   103000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55280e+03    2.36344e+04    1.66603e+04    1.39659e+03   -4.20261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34531e+03    1.41445e+05    4.71410e+05   -2.77031e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94886e+04   -2.86905e+06    5.63689e+05   -2.30536e+06    4.70401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08989e+02   -2.07769e+02    2.72267e+01    4.49491e-06


DD  step 51504999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       51505000   103010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51295e+03    2.37887e+04    1.65589e+04    1.39866e+03   -4.16446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32487e+03    1.41007e+05    4.74512e+05   -2.76360e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94184e+04   -2.87092e+06    5.65624e+05   -2.30529e+06    4.70466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.06764e+02    1.13452e+01    4.38742e-06


DD  step 51509999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       51510000   103020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51568e+03    2.42481e+04    1.63380e+04    1.49674e+03   -4.11682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10060e+03    1.41560e+05    4.72587e+05   -2.77203e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95025e+04   -2.87194e+06    5.67595e+05   -2.30434e+06    4.70536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11130e+02   -2.08027e+02   -2.35103e+00    4.26746e-06


DD  step 51514999  vol min/aver 0.665  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       51515000   103030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46602e+03    2.38882e+04    1.65847e+04    1.41640e+03   -4.23031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18825e+03    1.41091e+05    4.72629e+05   -2.76554e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95435e+04   -2.87327e+06    5.68320e+05   -2.30495e+06    4.70596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11528e+02   -2.07054e+02   -5.88851e+01    4.24439e-06


DD  step 51519999  vol min/aver 0.660  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       51520000   103040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44817e+03    2.35973e+04    1.65124e+04    1.41028e+03   -4.16830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22424e+03    1.41352e+05    4.70628e+05   -2.77171e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94343e+04   -2.87229e+06    5.66249e+05   -2.30604e+06    4.70666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.07979e+02   -4.21124e+01    4.31235e-06


DD  step 51524999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       51525000   103050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54304e+03    2.38749e+04    1.63465e+04    1.50097e+03   -4.10179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45851e+03    1.41560e+05    4.73772e+05   -2.77126e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.87173e+06    5.66632e+05   -2.30510e+06    4.70731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.07911e+02    5.03591e+01    4.32830e-06


DD  step 51529999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       51530000   103060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73740e+03    2.39536e+04    1.63926e+04    1.46950e+03   -4.26889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30529e+03    1.41420e+05    4.69428e+05   -2.77082e+04   -3.52562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94258e+04   -2.86947e+06    5.66203e+05   -2.30326e+06    4.70802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.07845e+02   -6.28825e+01    4.35698e-06


DD  step 51534999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       51535000   103070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33658e+03    2.41070e+04    1.65013e+04    1.32760e+03   -4.12671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24455e+03    1.41562e+05    4.72738e+05   -2.77122e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95255e+04   -2.87251e+06    5.66515e+05   -2.30600e+06    4.70866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.07905e+02    1.10181e+01    4.35130e-06


DD  step 51539999  vol min/aver 0.672  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       51540000   103080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45081e+03    2.39307e+04    1.64084e+04    1.44408e+03   -4.25165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20547e+03    1.41800e+05    4.71948e+05   -2.77533e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93582e+04   -2.87082e+06    5.63608e+05   -2.30721e+06    4.70932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08945e+02   -2.08522e+02   -2.16151e+01    4.45902e-06


DD  step 51544999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       51545000   103090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41592e+03    2.37364e+04    1.63650e+04    1.40137e+03   -4.16236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41488e+03    1.41619e+05    4.71160e+05   -2.76881e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94979e+04   -2.87184e+06    5.65910e+05   -2.30593e+06    4.70993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.07544e+02   -3.39851e+01    4.31937e-06


DD  step 51549999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       51550000   103100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69693e+03    2.41794e+04    1.64983e+04    1.52099e+03   -4.22998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24581e+03    1.40950e+05    4.73634e+05   -2.77007e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94989e+04   -2.87096e+06    5.66105e+05   -2.30485e+06    4.71065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.07733e+02   -2.59565e+01    4.41325e-06


DD  step 51554999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       51555000   103110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63667e+03    2.38829e+04    1.63937e+04    1.41512e+03   -4.18639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22275e+03    1.41804e+05    4.72683e+05   -2.77263e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.87282e+06    5.65254e+05   -2.30757e+06    4.71130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08116e+02   -4.10201e+01    4.33011e-06


DD  step 51559999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       51560000   103120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26714e+03    2.40411e+04    1.64545e+04    1.42890e+03   -4.06464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21938e+03    1.41358e+05    4.73499e+05   -2.77108e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92854e+04   -2.87347e+06    5.66188e+05   -2.30728e+06    4.71193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.07885e+02    8.19244e-02    4.42918e-06

Writing checkpoint, step 51561050 at Mon Sep 11 14:31:54 2023



DD  step 51564999  vol min/aver 0.658  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       51565000   103130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77921e+03    2.37366e+04    1.64795e+04    1.39326e+03   -4.26334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34513e+03    1.41377e+05    4.71697e+05   -2.76945e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94246e+04   -2.87147e+06    5.67896e+05   -2.30357e+06    4.71260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.07639e+02   -2.92031e+01    4.41989e-06


DD  step 51569999  vol min/aver 0.643  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       51570000   103140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51270e+03    2.41414e+04    1.66981e+04    1.48447e+03   -4.24247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10745e+03    1.41168e+05    4.70775e+05   -2.76713e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95370e+04   -2.87057e+06    5.64532e+05   -2.30604e+06    4.71325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07292e+02   -1.07842e+02    4.51728e-06


DD  step 51574999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       51575000   103150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71846e+03    2.39660e+04    1.64149e+04    1.37489e+03   -4.26225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26068e+03    1.41618e+05    4.71144e+05   -2.77116e+04   -3.52531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94103e+04   -2.86738e+06    5.65376e+05   -2.30200e+06    4.71389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.07897e+02   -1.08557e+01    4.38112e-06


DD  step 51579999  vol min/aver 0.657  load imb.: force  3.6%  pme mesh/force 0.581
           Step           Time
       51580000   103160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49113e+03    2.37618e+04    1.66092e+04    1.46393e+03   -4.20451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31563e+03    1.41734e+05    4.72446e+05   -2.76913e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94737e+04   -2.87055e+06    5.65002e+05   -2.30555e+06    4.71453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.07592e+02    2.29944e+00    4.23799e-06


DD  step 51584999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       51585000   103170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68828e+03    2.34632e+04    1.66214e+04    1.42086e+03   -4.08035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18722e+03    1.41191e+05    4.74991e+05   -2.77290e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94505e+04   -2.87198e+06    5.66596e+05   -2.30538e+06    4.71519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.08157e+02    3.90174e+01    4.43273e-06


DD  step 51589999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       51590000   103180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40588e+03    2.40685e+04    1.65599e+04    1.40280e+03   -4.22362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23403e+03    1.41072e+05    4.73285e+05   -2.77449e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93595e+04   -2.87190e+06    5.65365e+05   -2.30654e+06    4.71588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.08396e+02    2.19339e+01    4.38407e-06


DD  step 51594999  vol min/aver 0.640  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       51595000   103190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58754e+03    2.38016e+04    1.62790e+04    1.49244e+03   -4.10146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33771e+03    1.40624e+05    4.74241e+05   -2.77136e+04   -3.53291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94236e+04   -2.87293e+06    5.66502e+05   -2.30643e+06    4.71654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.07926e+02    5.90106e+01    4.47680e-06


DD  step 51599999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       51600000   103200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37760e+03    2.40848e+04    1.65776e+04    1.43839e+03   -4.22774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23991e+03    1.40571e+05    4.74009e+05   -2.77631e+04   -3.53405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92937e+04   -2.87444e+06    5.64049e+05   -2.31040e+06    4.71724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09186e+02   -2.08668e+02    1.70016e+01    4.37756e-06


DD  step 51604999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       51605000   103210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62572e+03    2.37755e+04    1.66381e+04    1.42870e+03   -4.19712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20045e+03    1.41033e+05    4.70079e+05   -2.76839e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94595e+04   -2.87365e+06    5.65111e+05   -2.30854e+06    4.71787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.07480e+02   -1.15103e+02    4.29283e-06


DD  step 51609999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       51610000   103220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47643e+03    2.42261e+04    1.63380e+04    1.41019e+03   -4.19610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23376e+03    1.41317e+05    4.73200e+05   -2.77121e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94648e+04   -2.86772e+06    5.66406e+05   -2.30132e+06    4.71859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.07904e+02    2.73958e+01    4.52874e-06


DD  step 51614999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       51615000   103230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27196e+03    2.39273e+04    1.63952e+04    1.39045e+03   -4.17681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17143e+03    1.41358e+05    4.74941e+05   -2.78063e+04   -3.53537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92902e+04   -2.87461e+06    5.64518e+05   -2.31009e+06    4.71924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.09317e+02    3.92877e+01    4.34384e-06


DD  step 51619999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       51620000   103240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45276e+03    2.40607e+04    1.65285e+04    1.32462e+03   -4.22819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21553e+03    1.40641e+05    4.75149e+05   -2.77032e+04   -3.53552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93571e+04   -2.87473e+06    5.66734e+05   -2.30799e+06    4.71993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.07770e+02    7.96689e+01    4.38099e-06


DD  step 51624999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       51625000   103250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63280e+03    2.38374e+04    1.62663e+04    1.37609e+03   -4.16870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24610e+03    1.41195e+05    4.71773e+05   -2.77174e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87262e+06    5.65350e+05   -2.30727e+06    4.72058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.07983e+02   -2.90498e+01    4.19934e-06


DD  step 51629999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       51630000   103260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41199e+03    2.40088e+04    1.65830e+04    1.36601e+03   -4.28040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35578e+03    1.42168e+05    4.70224e+05   -2.77508e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94363e+04   -2.86937e+06    5.65037e+05   -2.30433e+06    4.72129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.08484e+02   -1.14334e+01    4.37140e-06


DD  step 51634999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       51635000   103270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46586e+03    2.34201e+04    1.65126e+04    1.44841e+03   -4.09390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33012e+03    1.41522e+05    4.70865e+05   -2.76991e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94757e+04   -2.86993e+06    5.64630e+05   -2.30530e+06    4.72191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.07708e+02   -8.46751e+01    4.25228e-06


DD  step 51639999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       51640000   103280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58923e+03    2.38972e+04    1.65208e+04    1.48168e+03   -4.21419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10867e+03    1.41430e+05    4.72288e+05   -2.77205e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93938e+04   -2.87289e+06    5.63555e+05   -2.30933e+06    4.72263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08916e+02   -2.08030e+02   -6.88771e+01    4.41242e-06


DD  step 51644999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       51645000   103290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69837e+03    2.35625e+04    1.65529e+04    1.35793e+03   -4.20341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22898e+03    1.41238e+05    4.74415e+05   -2.77372e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95146e+04   -2.87326e+06    5.63238e+05   -2.31002e+06    4.72326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08742e+02   -2.08279e+02    1.18744e+01    4.42371e-06


DD  step 51649999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       51650000   103300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42965e+03    2.41320e+04    1.64251e+04    1.40260e+03   -4.20500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35744e+03    1.41166e+05    4.73039e+05   -2.77363e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93224e+04   -2.87055e+06    5.64002e+05   -2.30655e+06    4.72392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09161e+02   -2.08267e+02    2.69647e+01    4.45047e-06


DD  step 51654999  vol min/aver 0.663  load imb.: force  3.4%  pme mesh/force 0.554
           Step           Time
       51655000   103310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73485e+03    2.40616e+04    1.64348e+04    1.48433e+03   -4.31591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27429e+03    1.41089e+05    4.71916e+05   -2.76776e+04   -3.52711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97289e+04   -2.86838e+06    5.66231e+05   -2.30215e+06    4.72455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.07387e+02   -3.63795e+01    4.43557e-06


DD  step 51659999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       51660000   103320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67397e+03    2.36375e+04    1.62997e+04    1.41543e+03   -4.26096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24167e+03    1.41246e+05    4.70937e+05   -2.77093e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94950e+04   -2.87143e+06    5.65388e+05   -2.30604e+06    4.72524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.07861e+02   -3.96537e+01    4.35054e-06


DD  step 51664999  vol min/aver 0.643  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       51665000   103330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53234e+03    2.37739e+04    1.65921e+04    1.40877e+03   -4.20881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34631e+03    1.41411e+05    4.75534e+05   -2.77056e+04   -3.53596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92370e+04   -2.87404e+06    5.62882e+05   -2.31116e+06    4.72592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08547e+02   -2.07805e+02    1.56391e+01    4.40929e-06


DD  step 51669999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       51670000   103340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31871e+03    2.39211e+04    1.63804e+04    1.34917e+03   -4.17061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30550e+03    1.40999e+05    4.75159e+05   -2.77042e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95939e+04   -2.87130e+06    5.66644e+05   -2.30465e+06    4.72657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.07785e+02    3.80358e+01    4.39809e-06


DD  step 51674999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       51675000   103350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34101e+03    2.42735e+04    1.65770e+04    1.40937e+03   -4.21005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37228e+03    1.41326e+05    4.76027e+05   -2.77597e+04   -3.53464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93767e+04   -2.87191e+06    5.67129e+05   -2.30478e+06    4.72725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10875e+02   -2.08617e+02    1.48096e+02    4.44241e-06


DD  step 51679999  vol min/aver 0.648  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       51680000   103360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46344e+03    2.43902e+04    1.66672e+04    1.41761e+03   -4.12753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14013e+03    1.41366e+05    4.71925e+05   -2.77084e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96330e+04   -2.86736e+06    5.65716e+05   -2.30164e+06    4.72794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.07848e+02    1.50091e+01    4.28842e-06


DD  step 51684999  vol min/aver 0.642  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       51685000   103370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55778e+03    2.35923e+04    1.65079e+04    1.35598e+03   -4.07763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38782e+03    1.41732e+05    4.74142e+05   -2.77177e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93600e+04   -2.87226e+06    5.68062e+05   -2.30420e+06    4.72853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11386e+02   -2.07988e+02    2.05359e+01    4.40322e-06


DD  step 51689999  vol min/aver 0.633  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       51690000   103380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24081e+03    2.38882e+04    1.65387e+04    1.32016e+03   -4.11279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31517e+03    1.41957e+05    4.67666e+05   -2.76808e+04   -3.52294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96285e+04   -2.86818e+06    5.64835e+05   -2.30335e+06    4.72927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.07434e+02   -1.38797e+02    4.40241e-06

Writing checkpoint, step 51690850 at Mon Sep 11 14:46:54 2023



DD  step 51694999  vol min/aver 0.648  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       51695000   103390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44934e+03    2.38463e+04    1.65256e+04    1.37797e+03   -4.02954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29519e+03    1.41156e+05    4.71012e+05   -2.76970e+04   -3.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93126e+04   -2.87039e+06    5.64225e+05   -2.30617e+06    4.72990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07677e+02   -5.28967e+01    4.30557e-06


DD  step 51699999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       51700000   103400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70212e+03    2.35218e+04    1.64120e+04    1.37011e+03   -4.01956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28285e+03    1.41139e+05    4.70473e+05   -2.76977e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94327e+04   -2.87102e+06    5.65105e+05   -2.30591e+06    4.73058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.07688e+02   -5.12132e+01    4.40358e-06


DD  step 51704999  vol min/aver 0.626  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       51705000   103410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57411e+03    2.38248e+04    1.66526e+04    1.44618e+03   -4.24135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25253e+03    1.40939e+05    4.71470e+05   -2.76566e+04   -3.52543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94972e+04   -2.86767e+06    5.64812e+05   -2.30286e+06    4.73129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.07073e+02   -5.67249e+01    4.52532e-06


DD  step 51709999  vol min/aver 0.638  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       51710000   103420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39378e+03    2.41462e+04    1.66160e+04    1.48672e+03   -4.22922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30437e+03    1.41459e+05    4.71558e+05   -2.76808e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92853e+04   -2.86730e+06    5.65617e+05   -2.30168e+06    4.73191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.07435e+02    1.83942e+01    4.43266e-06


DD  step 51714999  vol min/aver 0.630  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       51715000   103430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73705e+03    2.44060e+04    1.63639e+04    1.39828e+03   -4.13800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07985e+03    1.41065e+05    4.70988e+05   -2.77535e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92685e+04   -2.86963e+06    5.66626e+05   -2.30301e+06    4.73260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.08525e+02   -1.93747e+01    4.52988e-06


DD  step 51719999  vol min/aver 0.633  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       51720000   103440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43663e+03    2.40206e+04    1.64545e+04    1.44677e+03   -4.19937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25636e+03    1.41135e+05    4.73929e+05   -2.76675e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93174e+04   -2.86983e+06    5.65271e+05   -2.30456e+06    4.73320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.07235e+02    2.71535e+01    4.34451e-06


DD  step 51724999  vol min/aver 0.644  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       51725000   103450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46595e+03    2.44257e+04    1.65403e+04    1.39431e+03   -4.22958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30512e+03    1.40909e+05    4.69318e+05   -2.77333e+04   -3.52521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93723e+04   -2.86944e+06    5.64240e+05   -2.30520e+06    4.73389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09291e+02   -2.08221e+02   -3.35163e+01    4.35129e-06


DD  step 51729999  vol min/aver 0.646  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       51730000   103460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49662e+03    2.36512e+04    1.66110e+04    1.35856e+03   -4.21929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27378e+03    1.41562e+05    4.73056e+05   -2.77101e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93648e+04   -2.87163e+06    5.62582e+05   -2.30904e+06    4.73457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08382e+02   -2.07873e+02   -1.89195e+01    4.40405e-06


DD  step 51734999  vol min/aver 0.657  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       51735000   103470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43510e+03    2.41070e+04    1.65717e+04    1.38016e+03   -4.12231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18936e+03    1.41587e+05    4.74402e+05   -2.76768e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94415e+04   -2.86963e+06    5.63635e+05   -2.30600e+06    4.73526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08959e+02   -2.07374e+02    1.40744e+01    4.26423e-06


DD  step 51739999  vol min/aver 0.628  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       51740000   103480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62645e+03    2.40202e+04    1.67221e+04    1.38506e+03   -4.21973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24626e+03    1.41388e+05    4.70855e+05   -2.76687e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92845e+04   -2.87058e+06    5.65467e+05   -2.30511e+06    4.73591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.07253e+02   -1.04284e+02    4.31968e-06


DD  step 51744999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       51745000   103490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11908e+03    2.41459e+04    1.66486e+04    1.42399e+03   -4.28920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29753e+03    1.41766e+05    4.70619e+05   -2.76583e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.86917e+06    5.67383e+05   -2.30178e+06    4.73660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11014e+02   -2.07098e+02   -2.68788e+01    4.32643e-06


DD  step 51749999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       51750000   103500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85117e+03    2.36623e+04    1.65438e+04    1.44056e+03   -4.24510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10169e+03    1.41900e+05    4.71036e+05   -2.77770e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95226e+04   -2.87008e+06    5.65942e+05   -2.30413e+06    4.73728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.08877e+02   -4.15344e+01    4.28283e-06


DD  step 51754999  vol min/aver 0.658  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       51755000   103510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37992e+03    2.42046e+04    1.65982e+04    1.35117e+03   -4.10110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32537e+03    1.41304e+05    4.75962e+05   -2.76817e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96647e+04   -2.86845e+06    5.66178e+05   -2.30227e+06    4.73793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.07448e+02    1.34233e+02    4.37653e-06


DD  step 51759999  vol min/aver 0.628  load imb.: force  3.9%  pme mesh/force 0.567
           Step           Time
       51760000   103520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59524e+03    2.39476e+04    1.64469e+04    1.45905e+03   -4.18684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20896e+03    1.41600e+05    4.72495e+05   -2.77097e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96854e+04   -2.87148e+06    5.67374e+05   -2.30411e+06    4.73858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11009e+02   -2.07867e+02   -1.55934e+01    4.37740e-06


DD  step 51764999  vol min/aver 0.648  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
       51765000   103530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67825e+03    2.34962e+04    1.66444e+04    1.44735e+03   -4.26704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24557e+03    1.41962e+05    4.74323e+05   -2.77710e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95692e+04   -2.87090e+06    5.64975e+05   -2.30592e+06    4.73927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09694e+02   -2.08787e+02    8.59700e+01    4.24974e-06


DD  step 51769999  vol min/aver 0.654  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       51770000   103540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58798e+03    2.40378e+04    1.63883e+04    1.36104e+03   -4.14492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13839e+03    1.41688e+05    4.74957e+05   -2.76940e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95513e+04   -2.86925e+06    5.65329e+05   -2.30392e+06    4.73993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.07632e+02    7.75388e+01    4.47223e-06


DD  step 51774999  vol min/aver 0.677  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       51775000   103550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58398e+03    2.39349e+04    1.64483e+04    1.29300e+03   -4.11560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25288e+03    1.41525e+05    4.68855e+05   -2.76819e+04   -3.52165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94170e+04   -2.86614e+06    5.64061e+05   -2.30208e+06    4.74060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09193e+02   -2.07451e+02   -9.31545e+01    4.39596e-06


DD  step 51779999  vol min/aver 0.672  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       51780000   103560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61023e+03    2.38512e+04    1.65314e+04    1.52425e+03   -4.13729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39761e+03    1.41577e+05    4.71464e+05   -2.77059e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91720e+04   -2.86962e+06    5.66011e+05   -2.30361e+06    4.74131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.07810e+02    1.57039e+01    4.42954e-06


DD  step 51784999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       51785000   103570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36493e+03    2.39328e+04    1.65584e+04    1.43674e+03   -4.14177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29525e+03    1.41406e+05    4.73644e+05   -2.76945e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94652e+04   -2.87015e+06    5.65730e+05   -2.30442e+06    4.74196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.07640e+02    1.10512e+01    4.36203e-06


DD  step 51789999  vol min/aver 0.650  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       51790000   103580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71819e+03    2.40481e+04    1.64907e+04    1.41696e+03   -4.23179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12698e+03    1.41446e+05    4.74836e+05   -2.76986e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92889e+04   -2.86965e+06    5.66276e+05   -2.30338e+06    4.74265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.07701e+02    3.01795e+01    4.20015e-06


DD  step 51794999  vol min/aver 0.677  load imb.: force  4.1%  pme mesh/force 0.564
           Step           Time
       51795000   103590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47478e+03    2.40847e+04    1.66407e+04    1.42008e+03   -4.18940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32972e+03    1.40889e+05    4.72052e+05   -2.77271e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94271e+04   -2.87041e+06    5.67219e+05   -2.30319e+06    4.74327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.08128e+02    1.79704e+01    4.34022e-06


DD  step 51799999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       51800000   103600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35230e+03    2.37775e+04    1.64030e+04    1.42644e+03   -4.26837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31355e+03    1.41824e+05    4.73729e+05   -2.77475e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94648e+04   -2.87170e+06    5.64119e+05   -2.30758e+06    4.74393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.08434e+02    3.71464e+01    4.30508e-06


DD  step 51804999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       51805000   103610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66717e+03    2.39957e+04    1.65267e+04    1.49691e+03   -4.26577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17839e+03    1.41104e+05    4.75990e+05   -2.77308e+04   -3.53477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95166e+04   -2.87229e+06    5.66594e+05   -2.30570e+06    4.74457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.08184e+02    6.61177e+01    4.33825e-06


DD  step 51809999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       51810000   103620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43355e+03    2.36186e+04    1.66766e+04    1.41446e+03   -4.10073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27912e+03    1.41606e+05    4.73404e+05   -2.77044e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95750e+04   -2.86932e+06    5.65943e+05   -2.30338e+06    4.74523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.07788e+02    1.72986e+01    4.52131e-06


DD  step 51814999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       51815000   103630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34841e+03    2.41135e+04    1.65408e+04    1.50219e+03   -4.21643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16835e+03    1.41395e+05    4.73244e+05   -2.76859e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96259e+04   -2.86933e+06    5.66590e+05   -2.30274e+06    4.74592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.07511e+02    1.95361e+01    4.47076e-06


DD  step 51819999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       51820000   103640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36863e+03    2.39164e+04    1.63904e+04    1.42490e+03   -4.08094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21687e+03    1.41958e+05    4.71834e+05   -2.77109e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93250e+04   -2.87115e+06    5.66879e+05   -2.30427e+06    4.74655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.07886e+02   -2.05383e-01    4.27809e-06

Writing checkpoint, step 51820250 at Mon Sep 11 15:01:54 2023



DD  step 51824999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       51825000   103650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46781e+03    2.40566e+04    1.65094e+04    1.44350e+03   -4.23580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29275e+03    1.41704e+05    4.69301e+05   -2.77164e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93754e+04   -2.87173e+06    5.66949e+05   -2.30478e+06    4.74722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.07968e+02   -8.46937e+01    4.39798e-06


DD  step 51829999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       51830000   103660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20055e+03    2.42231e+04    1.64531e+04    1.40645e+03   -4.25040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29282e+03    1.40837e+05    4.73660e+05   -2.77185e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93237e+04   -2.87026e+06    5.65032e+05   -2.30523e+06    4.74789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.08000e+02    6.53286e+01    4.36532e-06


DD  step 51834999  vol min/aver 0.679  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       51835000   103670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46566e+03    2.37902e+04    1.64340e+04    1.45999e+03   -4.26245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23461e+03    1.41649e+05    4.69978e+05   -2.76886e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93815e+04   -2.87084e+06    5.66708e+05   -2.30413e+06    4.74854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.07551e+02   -3.91115e+01    4.41587e-06


DD  step 51839999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       51840000   103680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67914e+03    2.38819e+04    1.65473e+04    1.38310e+03   -4.21897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12884e+03    1.40533e+05    4.73240e+05   -2.77097e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95337e+04   -2.87250e+06    5.66014e+05   -2.30649e+06    4.74915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.07868e+02   -5.69562e+01    4.26469e-06


DD  step 51844999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       51845000   103690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76226e+03    2.39400e+04    1.63366e+04    1.34677e+03   -4.13170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23194e+03    1.40830e+05    4.71661e+05   -2.77254e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93922e+04   -2.86997e+06    5.64568e+05   -2.30540e+06    4.74987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.08103e+02   -4.04327e+01    4.37223e-06


DD  step 51849999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       51850000   103700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40382e+03    2.41306e+04    1.66104e+04    1.37296e+03   -4.22267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26645e+03    1.41281e+05    4.74429e+05   -2.77078e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95209e+04   -2.86817e+06    5.66298e+05   -2.30187e+06    4.75053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.07840e+02    8.59058e+01    4.34641e-06


DD  step 51854999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       51855000   103710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34390e+03    2.40504e+04    1.66394e+04    1.50563e+03   -4.30018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21784e+03    1.40779e+05    4.70227e+05   -2.76768e+04   -3.52474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95141e+04   -2.86844e+06    5.66273e+05   -2.30216e+06    4.75119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10405e+02   -2.07375e+02   -7.47196e+01    4.42609e-06


DD  step 51859999  vol min/aver 0.646  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       51860000   103720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58476e+03    2.39122e+04    1.65441e+04    1.37953e+03   -4.11261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20903e+03    1.41234e+05    4.71612e+05   -2.77052e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94328e+04   -2.86953e+06    5.66646e+05   -2.30289e+06    4.75178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.07800e+02   -4.34583e+01    4.41742e-06


DD  step 51864999  vol min/aver 0.667  load imb.: force  4.8%  pme mesh/force 0.577
           Step           Time
       51865000   103730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26220e+03    2.37241e+04    1.63360e+04    1.40869e+03   -4.26467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24035e+03    1.41620e+05    4.72559e+05   -2.77218e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94630e+04   -2.87353e+06    5.67271e+05   -2.30626e+06    4.75249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10953e+02   -2.08049e+02    5.49316e-01    4.42146e-06


DD  step 51869999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       51870000   103740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47405e+03    2.40099e+04    1.65092e+04    1.44837e+03   -4.19804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32612e+03    1.41508e+05    4.72716e+05   -2.77362e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93990e+04   -2.86946e+06    5.65445e+05   -2.30401e+06    4.75319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.08264e+02    5.50143e+01    4.43689e-06


DD  step 51874999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       51875000   103750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31935e+03    2.35495e+04    1.65095e+04    1.40885e+03   -4.11583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34886e+03    1.42087e+05    4.73642e+05   -2.77580e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94242e+04   -2.87001e+06    5.64618e+05   -2.30539e+06    4.75388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.08592e+02    1.20280e+02    4.29993e-06


DD  step 51879999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       51880000   103760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25018e+03    2.42788e+04    1.65455e+04    1.42684e+03   -4.22332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33709e+03    1.41034e+05    4.72998e+05   -2.77405e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90528e+04   -2.87297e+06    5.63937e+05   -2.30904e+06    4.75454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09125e+02   -2.08329e+02    5.83237e+00    4.43621e-06


DD  step 51884999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       51885000   103770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62942e+03    2.39788e+04    1.64291e+04    1.43035e+03   -4.24984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16254e+03    1.40864e+05    4.72623e+05   -2.76967e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93533e+04   -2.87285e+06    5.67961e+05   -2.30489e+06    4.75519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11331e+02   -2.07673e+02   -5.23093e+01    4.31483e-06


DD  step 51889999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       51890000   103780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41113e+03    2.40909e+04    1.63891e+04    1.47069e+03   -4.19213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21781e+03    1.41347e+05    4.77107e+05   -2.77156e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96704e+04   -2.86927e+06    5.63269e+05   -2.30600e+06    4.75593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08759e+02   -2.07956e+02    1.02087e+02    4.37442e-06


DD  step 51894999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       51895000   103790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22114e+03    2.37264e+04    1.65794e+04    1.37770e+03   -4.18102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40370e+03    1.41461e+05    4.73139e+05   -2.76681e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96423e+04   -2.86911e+06    5.64998e+05   -2.30411e+06    4.75653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.07245e+02    2.73281e+01    4.27991e-06


DD  step 51899999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       51900000   103800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71027e+03    2.36546e+04    1.66114e+04    1.43480e+03   -4.16490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33295e+03    1.41663e+05    4.74577e+05   -2.77720e+04   -3.53428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95187e+04   -2.87271e+06    5.67208e+05   -2.30550e+06    4.75720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10918e+02   -2.08802e+02    5.14062e+01    4.27981e-06


DD  step 51904999  vol min/aver 0.648  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       51905000   103810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29296e+03    2.35451e+04    1.66633e+04    1.40180e+03   -4.28562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18397e+03    1.41822e+05    4.71676e+05   -2.76913e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91139e+04   -2.87490e+06    5.65773e+05   -2.30912e+06    4.75785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.07592e+02   -2.20691e+01    4.49110e-06


DD  step 51909999  vol min/aver 0.647  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       51910000   103820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47344e+03    2.41299e+04    1.65740e+04    1.43854e+03   -4.22333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20462e+03    1.41567e+05    4.72003e+05   -2.76702e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95455e+04   -2.87021e+06    5.66774e+05   -2.30344e+06    4.75852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.07277e+02   -3.07243e+01    4.50889e-06


DD  step 51914999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.548
           Step           Time
       51915000   103830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56143e+03    2.36454e+04    1.66528e+04    1.43470e+03   -4.20638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15951e+03    1.41463e+05    4.74397e+05   -2.77370e+04   -3.53366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95373e+04   -2.87275e+06    5.65235e+05   -2.30752e+06    4.75918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.08277e+02   -1.11932e+01    4.24293e-06


DD  step 51919999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       51920000   103840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57263e+03    2.41242e+04    1.65430e+04    1.47976e+03   -4.30104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33222e+03    1.40749e+05    4.74327e+05   -2.77324e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95347e+04   -2.87000e+06    5.67953e+05   -2.30205e+06    4.75982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11326e+02   -2.08207e+02    8.43998e+01    4.36374e-06


DD  step 51924999  vol min/aver 0.651  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       51925000   103850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50466e+03    2.37522e+04    1.67188e+04    1.38583e+03   -4.27231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08846e+03    1.41289e+05    4.71629e+05   -2.77064e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95055e+04   -2.86891e+06    5.64201e+05   -2.30471e+06    4.76047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09270e+02   -2.07818e+02   -5.46928e+01    4.43399e-06


DD  step 51929999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       51930000   103860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64038e+03    2.36762e+04    1.66749e+04    1.46998e+03   -4.28002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38869e+03    1.41247e+05    4.70436e+05   -2.77400e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92683e+04   -2.87369e+06    5.64662e+05   -2.30903e+06    4.76119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.08322e+02   -5.94601e+01    4.28935e-06


DD  step 51934999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       51935000   103870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43471e+03    2.37490e+04    1.66600e+04    1.45935e+03   -4.28006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24349e+03    1.41590e+05    4.70934e+05   -2.77139e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93381e+04   -2.87144e+06    5.64854e+05   -2.30659e+06    4.76183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.07930e+02   -8.69256e+01    4.26316e-06


DD  step 51939999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       51940000   103880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51470e+03    2.42117e+04    1.66383e+04    1.42635e+03   -4.27249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25608e+03    1.41586e+05    4.70652e+05   -2.77367e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93214e+04   -2.87097e+06    5.65140e+05   -2.30583e+06    4.76254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.08273e+02   -2.14980e+01    4.45333e-06


DD  step 51944999  vol min/aver 0.638  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       51945000   103890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68572e+03    2.42226e+04    1.66363e+04    1.47454e+03   -4.28505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12047e+03    1.40848e+05    4.71217e+05   -2.77283e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96109e+04   -2.87097e+06    5.66376e+05   -2.30459e+06    4.76318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.08146e+02   -2.47360e+01    4.33565e-06

Writing checkpoint, step 51949700 at Mon Sep 11 15:16:54 2023



DD  step 51949999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       51950000   103900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45383e+03    2.39392e+04    1.63604e+04    1.50285e+03   -4.18504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29662e+03    1.41090e+05    4.74109e+05   -2.77312e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93550e+04   -2.86972e+06    5.66246e+05   -2.30347e+06    4.76383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.08190e+02    5.22832e+01    4.22049e-06


DD  step 51954999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       51955000   103910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63680e+03    2.40877e+04    1.68411e+04    1.37523e+03   -4.18292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19383e+03    1.41045e+05    4.70219e+05   -2.77132e+04   -3.52520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92898e+04   -2.86841e+06    5.67249e+05   -2.30116e+06    4.76445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10941e+02   -2.07920e+02   -4.35415e+01    4.36351e-06


DD  step 51959999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       51960000   103920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37519e+03    2.42843e+04    1.66164e+04    1.44101e+03   -4.20303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17430e+03    1.41413e+05    4.74160e+05   -2.77569e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94090e+04   -2.87080e+06    5.66787e+05   -2.30401e+06    4.76516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10687e+02   -2.08575e+02    4.82662e+01    4.42201e-06


DD  step 51964999  vol min/aver 0.659  load imb.: force  3.4%  pme mesh/force 0.556
           Step           Time
       51965000   103930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45698e+03    2.38720e+04    1.67223e+04    1.46636e+03   -4.29615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32395e+03    1.41531e+05    4.73579e+05   -2.77717e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95672e+04   -2.87213e+06    5.65512e+05   -2.30662e+06    4.76585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.08798e+02    1.82051e+01    4.25782e-06


DD  step 51969999  vol min/aver 0.659  load imb.: force  4.4%  pme mesh/force 0.573
           Step           Time
       51970000   103940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62413e+03    2.40453e+04    1.67345e+04    1.42417e+03   -4.30625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27198e+03    1.41327e+05    4.73970e+05   -2.77313e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93881e+04   -2.87203e+06    5.64978e+05   -2.30705e+06    4.76653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.08192e+02    1.51904e+01    4.22616e-06


DD  step 51974999  vol min/aver 0.638  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       51975000   103950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46481e+03    2.41900e+04    1.66140e+04    1.40421e+03   -4.24297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24481e+03    1.41335e+05    4.72745e+05   -2.76637e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95346e+04   -2.87061e+06    5.65652e+05   -2.30496e+06    4.76719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.07179e+02   -1.46814e+01    4.21457e-06


DD  step 51979999  vol min/aver 0.622  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       51980000   103960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20468e+03    2.42143e+04    1.65799e+04    1.45767e+03   -4.23889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16364e+03    1.41058e+05    4.71804e+05   -2.77518e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92250e+04   -2.87334e+06    5.64018e+05   -2.30932e+06    4.76783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.08498e+02   -3.91338e+01    4.25669e-06


DD  step 51984999  vol min/aver 0.640  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       51985000   103970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51903e+03    2.36954e+04    1.66228e+04    1.38387e+03   -4.20977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20605e+03    1.41348e+05    4.77996e+05   -2.77251e+04   -3.53715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94265e+04   -2.87289e+06    5.64869e+05   -2.30802e+06    4.76849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.08098e+02    1.11141e+02    4.34469e-06


DD  step 51989999  vol min/aver 0.639  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       51990000   103980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21524e+03    2.33629e+04    1.65772e+04    1.41121e+03   -4.23838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37619e+03    1.41603e+05    4.71571e+05   -2.76954e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93868e+04   -2.87030e+06    5.65148e+05   -2.30515e+06    4.76911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.07654e+02   -1.41463e+01    4.45620e-06


DD  step 51994999  vol min/aver 0.632  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       51995000   103990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40716e+03    2.34448e+04    1.65024e+04    1.44399e+03   -4.03603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35243e+03    1.41274e+05    4.73300e+05   -2.77317e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94673e+04   -2.87101e+06    5.65856e+05   -2.30515e+06    4.76977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.08197e+02    6.64444e+01    4.44131e-06


DD  step 51999999  vol min/aver 0.653  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       52000000   104000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44936e+03    2.42636e+04    1.66283e+04    1.46466e+03   -4.23267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21520e+03    1.40834e+05    4.71402e+05   -2.77571e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95544e+04   -2.87055e+06    5.67614e+05   -2.30293e+06    4.77043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.08579e+02    9.35313e+00    4.44333e-06


DD  step 52004999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       52005000   104010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38843e+03    2.43513e+04    1.65821e+04    1.42628e+03   -4.17007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44191e+03    1.41313e+05    4.70126e+05   -2.77372e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94593e+04   -2.86926e+06    5.66492e+05   -2.30277e+06    4.77114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.08279e+02   -1.00293e+00    4.41752e-06


DD  step 52009999  vol min/aver 0.645  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       52010000   104020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49559e+03    2.38329e+04    1.67680e+04    1.43647e+03   -4.39597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07731e+03    1.41534e+05    4.72716e+05   -2.76882e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93884e+04   -2.87043e+06    5.66029e+05   -2.30440e+06    4.77180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.07545e+02   -8.71521e+01    4.41258e-06


DD  step 52014999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       52015000   104030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66150e+03    2.40697e+04    1.66296e+04    1.42650e+03   -4.22536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13260e+03    1.41293e+05    4.72466e+05   -2.76609e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94993e+04   -2.86787e+06    5.66326e+05   -2.30154e+06    4.77251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.07137e+02   -5.65280e+00    4.39067e-06


DD  step 52019999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       52020000   104040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52848e+03    2.36915e+04    1.66030e+04    1.38435e+03   -4.36087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21559e+03    1.40940e+05    4.71969e+05   -2.76609e+04   -3.52788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95570e+04   -2.87001e+06    5.67669e+05   -2.30234e+06    4.77308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11171e+02   -2.07137e+02   -1.89382e+01    4.41073e-06


DD  step 52024999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       52025000   104050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62846e+03    2.42165e+04    1.65732e+04    1.29351e+03   -4.16821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25762e+03    1.40853e+05    4.76648e+05   -2.77402e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96256e+04   -2.86909e+06    5.65274e+05   -2.30381e+06    4.77389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.08325e+02    1.37464e+02    4.22064e-06


DD  step 52029999  vol min/aver 0.636  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       52030000   104060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88679e+03    2.38609e+04    1.64879e+04    1.52213e+03   -4.18097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18665e+03    1.40549e+05    4.69415e+05   -2.77202e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94364e+04   -2.87243e+06    5.65921e+05   -2.30651e+06    4.77444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.08025e+02   -1.24238e+02    4.22255e-06


DD  step 52034999  vol min/aver 0.627  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       52035000   104070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63244e+03    2.38852e+04    1.66592e+04    1.48071e+03   -4.39438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27622e+03    1.41176e+05    4.73377e+05   -2.77620e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87129e+06    5.65795e+05   -2.30549e+06    4.77510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.08651e+02    1.73789e+01    4.21633e-06


DD  step 52039999  vol min/aver 0.649  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       52040000   104080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76741e+03    2.36852e+04    1.66195e+04    1.42297e+03   -4.38677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14072e+03    1.40356e+05    4.72824e+05   -2.77543e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93625e+04   -2.87252e+06    5.64315e+05   -2.30821e+06    4.77578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09332e+02   -2.08536e+02   -2.83608e+01    4.29440e-06


DD  step 52044999  vol min/aver 0.620  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       52045000   104090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76080e+03    2.40981e+04    1.66730e+04    1.46537e+03   -4.29175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21069e+03    1.40697e+05    4.71180e+05   -2.77150e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.87025e+06    5.67577e+05   -2.30267e+06    4.77640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11120e+02   -2.07947e+02   -4.75769e+01    4.34894e-06


DD  step 52049999  vol min/aver 0.624  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       52050000   104100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46546e+03    2.39564e+04    1.65207e+04    1.42633e+03   -4.36641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26632e+03    1.41114e+05    4.73050e+05   -2.77232e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93701e+04   -2.87059e+06    5.64520e+05   -2.30607e+06    4.77710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.08070e+02    3.71313e+01    4.43194e-06


DD  step 52054999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       52055000   104110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30306e+03    2.41420e+04    1.64876e+04    1.32227e+03   -4.26688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30641e+03    1.41321e+05    4.70174e+05   -2.77412e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95344e+04   -2.87423e+06    5.64155e+05   -2.31008e+06    4.77777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.08339e+02   -5.21845e+01    4.22599e-06


DD  step 52059999  vol min/aver 0.624  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       52060000   104120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60604e+03    2.37269e+04    1.65218e+04    1.37755e+03   -4.17683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24924e+03    1.41183e+05    4.72560e+05   -2.77693e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93813e+04   -2.87328e+06    5.64082e+05   -2.30920e+06    4.77843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09204e+02   -2.08761e+02    2.74426e+01    4.31719e-06


DD  step 52064999  vol min/aver 0.646  load imb.: force  3.7%  pme mesh/force 0.586
           Step           Time
       52065000   104130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32264e+03    2.35438e+04    1.67572e+04    1.37478e+03   -4.29990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33021e+03    1.41429e+05    4.73754e+05   -2.76913e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95928e+04   -2.87308e+06    5.66717e+05   -2.30637e+06    4.77904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.07593e+02    3.82629e+00    4.40312e-06


DD  step 52069999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       52070000   104140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49879e+03    2.35098e+04    1.62542e+04    1.37418e+03   -4.30267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22623e+03    1.41060e+05    4.73140e+05   -2.76734e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93581e+04   -2.87148e+06    5.62833e+05   -2.30865e+06    4.77971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08520e+02   -2.07324e+02   -2.36402e+01    4.32160e-06


DD  step 52074999  vol min/aver 0.664  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       52075000   104150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57858e+03    2.42191e+04    1.62941e+04    1.38315e+03   -4.31569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07054e+03    1.40845e+05    4.73025e+05   -2.76933e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96513e+04   -2.87202e+06    5.65458e+05   -2.30656e+06    4.78040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.07623e+02   -2.90727e+01    4.41942e-06

Writing checkpoint, step 52079200 at Mon Sep 11 15:31:54 2023



DD  step 52079999  vol min/aver 0.643  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       52080000   104160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45820e+03    2.38098e+04    1.65288e+04    1.48347e+03   -4.29210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29624e+03    1.41131e+05    4.74672e+05   -2.76614e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95520e+04   -2.86931e+06    5.63366e+05   -2.30594e+06    4.78115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08812e+02   -2.07145e+02    2.92781e+01    4.32787e-06


DD  step 52084999  vol min/aver 0.651  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       52085000   104170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46684e+03    2.37504e+04    1.66856e+04    1.46870e+03   -4.43684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18255e+03    1.40725e+05    4.73557e+05   -2.77051e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95313e+04   -2.87113e+06    5.63078e+05   -2.30806e+06    4.78172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08654e+02   -2.07799e+02    1.89908e+00    4.17843e-06


DD  step 52089999  vol min/aver 0.626  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       52090000   104180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71123e+03    2.35207e+04    1.67388e+04    1.41864e+03   -4.21937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30475e+03    1.41124e+05    4.72170e+05   -2.77371e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93853e+04   -2.87080e+06    5.64683e+05   -2.30612e+06    4.78237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.08279e+02   -1.10455e+01    4.45849e-06


DD  step 52094999  vol min/aver 0.636  load imb.: force  4.7%  pme mesh/force 0.587
           Step           Time
       52095000   104190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37255e+03    2.40913e+04    1.65021e+04    1.32642e+03   -4.35857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16679e+03    1.40676e+05    4.76230e+05   -2.77419e+04   -3.53540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92869e+04   -2.87385e+06    5.65670e+05   -2.30818e+06    4.78306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.08350e+02    9.93715e+01    4.39401e-06


DD  step 52099999  vol min/aver 0.639  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       52100000   104200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43553e+03    2.35578e+04    1.67396e+04    1.25828e+03   -4.38170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31471e+03    1.41200e+05    4.71423e+05   -2.76864e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95948e+04   -2.87218e+06    5.64996e+05   -2.30718e+06    4.78371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.07519e+02   -4.36871e+01    4.26062e-06


DD  step 52104999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       52105000   104210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62626e+03    2.36163e+04    1.68364e+04    1.48284e+03   -4.25441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24120e+03    1.41470e+05    4.76676e+05   -2.77408e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93674e+04   -2.87071e+06    5.66235e+05   -2.30448e+06    4.78443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.08333e+02    1.06972e+02    4.38609e-06


DD  step 52109999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       52110000   104220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58247e+03    2.38816e+04    1.63350e+04    1.40057e+03   -4.24907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22836e+03    1.40941e+05    4.71363e+05   -2.77357e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92941e+04   -2.87090e+06    5.63396e+05   -2.30750e+06    4.78506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08828e+02   -2.08258e+02   -3.73297e+01    4.36289e-06


DD  step 52114999  vol min/aver 0.641  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       52115000   104230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44598e+03    2.38301e+04    1.64115e+04    1.34942e+03   -4.15971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23657e+03    1.40946e+05    4.73214e+05   -2.76996e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93706e+04   -2.87371e+06    5.64790e+05   -2.30892e+06    4.78569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.07716e+02   -3.89079e+01    4.26635e-06


DD  step 52119999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       52120000   104240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45470e+03    2.40736e+04    1.66001e+04    1.41634e+03   -4.27456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22963e+03    1.41367e+05    4.72120e+05   -2.77161e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93876e+04   -2.87014e+06    5.66534e+05   -2.30360e+06    4.78635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.07963e+02    3.08051e+00    4.30802e-06


DD  step 52124999  vol min/aver 0.655  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       52125000   104250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53638e+03    2.41845e+04    1.65089e+04    1.39774e+03   -4.52086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19277e+03    1.41149e+05    4.71966e+05   -2.77278e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95504e+04   -2.86955e+06    5.64858e+05   -2.30469e+06    4.78704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.08139e+02    2.42393e+01    4.40582e-06


DD  step 52129999  vol min/aver 0.646  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       52130000   104260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65536e+03    2.42950e+04    1.69390e+04    1.49045e+03   -4.35424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35893e+03    1.40943e+05    4.71884e+05   -2.77091e+04   -3.52504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95201e+04   -2.86602e+06    5.64054e+05   -2.30197e+06    4.78771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.07859e+02    8.25718e+01    4.34685e-06


DD  step 52134999  vol min/aver 0.638  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       52135000   104270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52357e+03    2.39766e+04    1.65489e+04    1.42802e+03   -4.21247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23982e+03    1.41058e+05    4.70662e+05   -2.77121e+04   -3.52641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91345e+04   -2.86976e+06    5.65407e+05   -2.30436e+06    4.78832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.07903e+02   -4.37296e+01    4.30823e-06


DD  step 52139999  vol min/aver 0.647  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       52140000   104280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64743e+03    2.40463e+04    1.70262e+04    1.49528e+03   -4.18502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34606e+03    1.40982e+05    4.72774e+05   -2.77223e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95396e+04   -2.86806e+06    5.66808e+05   -2.30125e+06    4.78903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.08057e+02    4.66786e+01    4.35361e-06


DD  step 52144999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       52145000   104290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29229e+03    2.40299e+04    1.66760e+04    1.48824e+03   -4.22776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11781e+03    1.41113e+05    4.71466e+05   -2.77330e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94004e+04   -2.87047e+06    5.67921e+05   -2.30255e+06    4.78962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11309e+02   -2.08216e+02   -1.11935e+01    4.46477e-06


DD  step 52149999  vol min/aver 0.673  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       52150000   104300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64474e+03    2.42160e+04    1.66336e+04    1.45670e+03   -4.26040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10663e+03    1.40630e+05    4.73474e+05   -2.77615e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93191e+04   -2.86844e+06    5.67062e+05   -2.30138e+06    4.79030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.08645e+02    3.41041e+01    4.40452e-06


DD  step 52154999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       52155000   104310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44017e+03    2.37064e+04    1.63292e+04    1.44077e+03   -4.32387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36728e+03    1.41636e+05    4.76838e+05   -2.77281e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93162e+04   -2.86846e+06    5.65439e+05   -2.30302e+06    4.79102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.08144e+02    1.42644e+02    4.47202e-06


DD  step 52159999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       52160000   104320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34128e+03    2.38972e+04    1.66337e+04    1.47378e+03   -4.28568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30175e+03    1.40726e+05    4.71924e+05   -2.77177e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94505e+04   -2.87226e+06    5.64593e+05   -2.30767e+06    4.79161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.07988e+02   -1.86157e+01    4.40125e-06


DD  step 52164999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       52165000   104330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30958e+03    2.41360e+04    1.66245e+04    1.37906e+03   -4.19504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22422e+03    1.41183e+05    4.73772e+05   -2.77290e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97021e+04   -2.87153e+06    5.64759e+05   -2.30677e+06    4.79233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.08157e+02    3.28558e+01    4.29840e-06


DD  step 52169999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       52170000   104340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27779e+03    2.41604e+04    1.64165e+04    1.42002e+03   -4.24391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34125e+03    1.40921e+05    4.70595e+05   -2.76646e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94392e+04   -2.87059e+06    5.65539e+05   -2.30505e+06    4.79293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.07192e+02   -3.81315e+01    4.25188e-06


DD  step 52174999  vol min/aver 0.637  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       52175000   104350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57168e+03    2.39408e+04    1.66478e+04    1.47001e+03   -4.27458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20185e+03    1.41035e+05    4.72690e+05   -2.77361e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92818e+04   -2.87245e+06    5.66564e+05   -2.30589e+06    4.79362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.08263e+02   -8.92395e-01    4.28576e-06


DD  step 52179999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       52180000   104360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85464e+03    2.41163e+04    1.65312e+04    1.48544e+03   -4.30832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05417e+03    1.41086e+05    4.72266e+05   -2.77567e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92849e+04   -2.86970e+06    5.65685e+05   -2.30401e+06    4.79426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.08572e+02    1.92620e+01    4.45486e-06


DD  step 52184999  vol min/aver 0.655  load imb.: force  4.3%  pme mesh/force 0.580
           Step           Time
       52185000   104370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57037e+03    2.40945e+04    1.65555e+04    1.50067e+03   -4.24281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20854e+03    1.40902e+05    4.68142e+05   -2.76462e+04   -3.52132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98129e+04   -2.86643e+06    5.66160e+05   -2.30027e+06    4.79497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.06918e+02   -9.19157e+01    4.32355e-06


DD  step 52189999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       52190000   104380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49037e+03    2.40888e+04    1.65096e+04    1.44940e+03   -4.20511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23558e+03    1.41113e+05    4.74531e+05   -2.76947e+04   -3.53409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95356e+04   -2.87304e+06    5.65582e+05   -2.30746e+06    4.79562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.07643e+02    2.46890e+01    4.36261e-06


DD  step 52194999  vol min/aver 0.672  load imb.: force  4.4%  pme mesh/force 0.585
           Step           Time
       52195000   104390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64409e+03    2.38892e+04    1.65263e+04    1.47460e+03   -4.24728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16819e+03    1.41215e+05    4.74834e+05   -2.77965e+04   -3.53378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94492e+04   -2.87262e+06    5.64351e+05   -2.30827e+06    4.79632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.09170e+02    4.62255e+01    4.39012e-06


DD  step 52199999  vol min/aver 0.634  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       52200000   104400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67386e+03    2.41144e+04    1.65769e+04    1.38344e+03   -4.28457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15358e+03    1.40975e+05    4.72614e+05   -2.77082e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95804e+04   -2.86876e+06    5.63636e+05   -2.30512e+06    4.79699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08960e+02   -2.07844e+02   -1.60596e+01    4.30572e-06


DD  step 52204999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       52205000   104410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48618e+03    2.42922e+04    1.66032e+04    1.42501e+03   -4.26479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18203e+03    1.41128e+05    4.73612e+05   -2.77133e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92745e+04   -2.86996e+06    5.67200e+05   -2.30276e+06    4.79766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10914e+02   -2.07921e+02    2.10146e+01    4.34407e-06

Writing checkpoint, step 52208600 at Mon Sep 11 15:46:54 2023



DD  step 52209999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       52210000   104420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62808e+03    2.38717e+04    1.66267e+04    1.45657e+03   -4.33460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29985e+03    1.41390e+05    4.73412e+05   -2.77494e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96764e+04   -2.87135e+06    5.63112e+05   -2.30824e+06    4.79835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08673e+02   -2.08462e+02    8.13510e+00    4.38830e-06


DD  step 52214999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       52215000   104430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72083e+03    2.35977e+04    1.64129e+04    1.40750e+03   -4.25174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11635e+03    1.40890e+05    4.75221e+05   -2.77928e+04   -3.53452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95555e+04   -2.87364e+06    5.65825e+05   -2.30782e+06    4.79898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.09115e+02    2.61695e+01    4.31661e-06


DD  step 52219999  vol min/aver 0.627  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       52220000   104440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56367e+03    2.43547e+04    1.64243e+04    1.43723e+03   -4.35677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27025e+03    1.41312e+05    4.72059e+05   -2.77499e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95940e+04   -2.86931e+06    5.65944e+05   -2.30337e+06    4.79967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.08471e+02    1.63130e+01    4.47295e-06


DD  step 52224999  vol min/aver 0.642  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       52225000   104450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64701e+03    2.37689e+04    1.64365e+04    1.29137e+03   -4.27782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29870e+03    1.40959e+05    4.77069e+05   -2.76901e+04   -3.53714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92940e+04   -2.87434e+06    5.64558e+05   -2.30979e+06    4.80031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.07574e+02    5.07567e+01    4.35798e-06


DD  step 52229999  vol min/aver 0.622  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       52230000   104460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66234e+03    2.38209e+04    1.68433e+04    1.51277e+03   -4.32632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20745e+03    1.40973e+05    4.69501e+05   -2.76936e+04   -3.52359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97691e+04   -2.86732e+06    5.63793e+05   -2.30353e+06    4.80102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.07627e+02   -3.80969e+01    4.30029e-06


DD  step 52234999  vol min/aver 0.621  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       52235000   104470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42065e+03    2.43596e+04    1.67871e+04    1.42884e+03   -4.28751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18462e+03    1.41071e+05    4.74102e+05   -2.77305e+04   -3.53474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93630e+04   -2.87404e+06    5.65267e+05   -2.30877e+06    4.80166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.08180e+02    1.53238e+01    4.30814e-06


DD  step 52239999  vol min/aver 0.623  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       52240000   104480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39428e+03    2.38446e+04    1.64215e+04    1.41166e+03   -4.20335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17616e+03    1.40659e+05    4.72192e+05   -2.77380e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94212e+04   -2.87296e+06    5.64702e+05   -2.30826e+06    4.80228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.08292e+02    7.58734e+00    4.33504e-06


DD  step 52244999  vol min/aver 0.648  load imb.: force  4.1%  pme mesh/force 0.602
           Step           Time
       52245000   104490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25029e+03    2.38509e+04    1.65910e+04    1.47732e+03   -4.26885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19316e+03    1.41149e+05    4.73182e+05   -2.76891e+04   -3.53157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95482e+04   -2.87228e+06    5.66055e+05   -2.30623e+06    4.80294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.07560e+02   -2.22719e+01    4.29235e-06


DD  step 52249999  vol min/aver 0.638  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       52250000   104500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32680e+03    2.38734e+04    1.65368e+04    1.37689e+03   -4.24081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30208e+03    1.41614e+05    4.74479e+05   -2.77256e+04   -3.53204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94574e+04   -2.87104e+06    5.65612e+05   -2.30543e+06    4.80365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.08105e+02    6.51547e+01    4.31621e-06


DD  step 52254999  vol min/aver 0.648  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       52255000   104510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52876e+03    2.41901e+04    1.65427e+04    1.50854e+03   -4.16420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09268e+03    1.40716e+05    4.73118e+05   -2.77414e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94256e+04   -2.87284e+06    5.63948e+05   -2.30890e+06    4.80432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09131e+02   -2.08343e+02    4.52797e+00    4.24975e-06


DD  step 52259999  vol min/aver 0.628  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       52260000   104520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50946e+03    2.37621e+04    1.66394e+04    1.45589e+03   -4.22888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37534e+03    1.41472e+05    4.70693e+05   -2.77200e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93016e+04   -2.87052e+06    5.66683e+05   -2.30384e+06    4.80498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.08021e+02   -3.77469e+01    4.34640e-06


DD  step 52264999  vol min/aver 0.624  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       52265000   104530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74939e+03    2.37561e+04    1.66637e+04    1.39293e+03   -4.19732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23397e+03    1.41599e+05    4.76232e+05   -2.76472e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96776e+04   -2.86856e+06    5.65010e+05   -2.30355e+06    4.80565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.06932e+02    7.73227e+01    4.37978e-06


DD  step 52269999  vol min/aver 0.632  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       52270000   104540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54506e+03    2.43752e+04    1.64772e+04    1.43069e+03   -4.18041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12923e+03    1.41522e+05    4.74159e+05   -2.77405e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95400e+04   -2.86901e+06    5.65864e+05   -2.30315e+06    4.80628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.08329e+02    6.50014e+01    4.40495e-06


DD  step 52274999  vol min/aver 0.620  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       52275000   104550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47618e+03    2.40249e+04    1.65735e+04    1.49394e+03   -4.34721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20485e+03    1.41728e+05    4.69803e+05   -2.76510e+04   -3.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93890e+04   -2.86891e+06    5.67731e+05   -2.30118e+06    4.80696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11205e+02   -2.06989e+02   -5.40972e+01    4.36770e-06


DD  step 52279999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.585
           Step           Time
       52280000   104560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41569e+03    2.41548e+04    1.65879e+04    1.49242e+03   -4.22069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10495e+03    1.41330e+05    4.70376e+05   -2.76459e+04   -3.52577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95385e+04   -2.86864e+06    5.65886e+05   -2.30275e+06    4.80763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.06912e+02   -1.01860e+02    4.21328e-06


DD  step 52284999  vol min/aver 0.648  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       52285000   104570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44994e+03    2.39979e+04    1.67258e+04    1.36298e+03   -4.38858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30803e+03    1.41472e+05    4.71303e+05   -2.76682e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94924e+04   -2.87065e+06    5.66221e+05   -2.30443e+06    4.80830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.07245e+02   -4.00290e+01    4.25165e-06


DD  step 52289999  vol min/aver 0.636  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       52290000   104580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56772e+03    2.38361e+04    1.63742e+04    1.30449e+03   -4.19711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15901e+03    1.41282e+05    4.74434e+05   -2.76846e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92965e+04   -2.87321e+06    5.64103e+05   -2.30911e+06    4.80896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.07492e+02    2.20983e+01    4.36358e-06


DD  step 52294999  vol min/aver 0.642  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       52295000   104590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47829e+03    2.42333e+04    1.65986e+04    1.42319e+03   -4.22560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23045e+03    1.40694e+05    4.73726e+05   -2.76855e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95515e+04   -2.86748e+06    5.66252e+05   -2.30122e+06    4.80966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.07505e+02    8.02082e+01    4.42174e-06


DD  step 52299999  vol min/aver 0.638  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       52300000   104600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92275e+03    2.36485e+04    1.65967e+04    1.56658e+03   -4.25454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20167e+03    1.41185e+05    4.72588e+05   -2.77172e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94913e+04   -2.86789e+06    5.66457e+05   -2.30144e+06    4.81033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.07979e+02    3.79784e+01    4.38153e-06


DD  step 52304999  vol min/aver 0.646  load imb.: force  4.1%  pme mesh/force 0.569
           Step           Time
       52305000   104610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40465e+03    2.39407e+04    1.67467e+04    1.44101e+03   -4.20507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26415e+03    1.41370e+05    4.74016e+05   -2.77110e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97222e+04   -2.86943e+06    5.65282e+05   -2.30415e+06    4.81095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.07887e+02    3.68511e+01    4.36999e-06


DD  step 52309999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       52310000   104620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43699e+03    2.37717e+04    1.66378e+04    1.36826e+03   -4.21166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18211e+03    1.41349e+05    4.76817e+05   -2.77064e+04   -3.53530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92896e+04   -2.87236e+06    5.65126e+05   -2.30724e+06    4.81160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.07819e+02    7.89833e+01    4.25105e-06


DD  step 52314999  vol min/aver 0.610  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       52315000   104630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42043e+03    2.38874e+04    1.65831e+04    1.53900e+03   -4.22866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14177e+03    1.41470e+05    4.75343e+05   -2.77194e+04   -3.53352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96249e+04   -2.87146e+06    5.66492e+05   -2.30497e+06    4.81225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.08013e+02    8.29362e+01    4.34753e-06


DD  step 52319999  vol min/aver 0.625  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       52320000   104640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32516e+03    2.47124e+04    1.62756e+04    1.36388e+03   -4.29357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17383e+03    1.41186e+05    4.72020e+05   -2.77165e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93151e+04   -2.86922e+06    5.66212e+05   -2.30301e+06    4.81292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.07970e+02    5.35852e+00    4.31140e-06


DD  step 52324999  vol min/aver 0.641  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       52325000   104650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51829e+03    2.35963e+04    1.65874e+04    1.37133e+03   -4.19381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20383e+03    1.41162e+05    4.72834e+05   -2.76917e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94339e+04   -2.87254e+06    5.63315e+05   -2.30923e+06    4.81358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08784e+02   -2.07597e+02    1.98258e+01    4.31473e-06


DD  step 52329999  vol min/aver 0.599  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       52330000   104660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60231e+03    2.37296e+04    1.65611e+04    1.50763e+03   -4.18130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18291e+03    1.41282e+05    4.75133e+05   -2.77289e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93885e+04   -2.86982e+06    5.65864e+05   -2.30396e+06    4.81424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.08155e+02    4.70878e+01    4.33299e-06


DD  step 52334999  vol min/aver 0.647  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       52335000   104670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61137e+03    2.37958e+04    1.65474e+04    1.50960e+03   -4.16726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22965e+03    1.41575e+05    4.73751e+05   -2.76684e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94084e+04   -2.86857e+06    5.66917e+05   -2.30165e+06    4.81487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.07249e+02    2.59000e+01    4.29487e-06

Writing checkpoint, step 52337850 at Mon Sep 11 16:01:54 2023



DD  step 52339999  vol min/aver 0.608  load imb.: force  3.9%  pme mesh/force 0.588
           Step           Time
       52340000   104680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56414e+03    2.39689e+04    1.66660e+04    1.52758e+03   -4.16597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33590e+03    1.41316e+05    4.73110e+05   -2.76884e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95510e+04   -2.86888e+06    5.63916e+05   -2.30497e+06    4.81554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.07548e+02    3.24096e+01    4.20115e-06


DD  step 52344999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.607
           Step           Time
       52345000   104690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56099e+03    2.41318e+04    1.64600e+04    1.33018e+03   -4.22867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16533e+03    1.41175e+05    4.75530e+05   -2.77132e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93403e+04   -2.87276e+06    5.67326e+05   -2.30543e+06    4.81629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10983e+02   -2.07920e+02    1.89887e+01    4.27415e-06


DD  step 52349999  vol min/aver 0.624  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       52350000   104700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70385e+03    2.42071e+04    1.65300e+04    1.43066e+03   -4.21550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27123e+03    1.41521e+05    4.72854e+05   -2.77159e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95522e+04   -2.86914e+06    5.65997e+05   -2.30314e+06    4.81691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.07960e+02    1.39780e+01    4.23736e-06


DD  step 52354999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       52355000   104710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67724e+03    2.40248e+04    1.66075e+04    1.34296e+03   -4.31884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14258e+03    1.40694e+05    4.73617e+05   -2.77349e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92542e+04   -2.87291e+06    5.65517e+05   -2.30739e+06    4.81757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.08245e+02   -2.52554e+01    4.33802e-06


DD  step 52359999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       52360000   104720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55344e+03    2.38882e+04    1.63995e+04    1.33299e+03   -4.22983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33564e+03    1.41389e+05    4.72536e+05   -2.77344e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95126e+04   -2.86966e+06    5.66382e+05   -2.30327e+06    4.81820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.08237e+02    6.15378e+01    4.23666e-06


DD  step 52364999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       52365000   104730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53078e+03    2.33945e+04    1.67294e+04    1.34073e+03   -4.23208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31332e+03    1.41457e+05    4.73527e+05   -2.77005e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94611e+04   -2.87311e+06    5.64874e+05   -2.30823e+06    4.81882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.07729e+02    1.73062e+01    4.20792e-06


DD  step 52369999  vol min/aver 0.635  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       52370000   104740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54136e+03    2.37139e+04    1.66318e+04    1.41100e+03   -4.24097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30421e+03    1.41548e+05    4.72406e+05   -2.77082e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96001e+04   -2.86945e+06    5.68469e+05   -2.30098e+06    4.81950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11609e+02   -2.07845e+02    3.07896e+01    4.28044e-06


DD  step 52374999  vol min/aver 0.620  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       52375000   104750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51077e+03    2.37323e+04    1.65547e+04    1.52313e+03   -4.21447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18766e+03    1.40966e+05    4.70823e+05   -2.77414e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93843e+04   -2.87195e+06    5.65768e+05   -2.30618e+06    4.82015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.08343e+02   -7.41318e+01    4.21716e-06


DD  step 52379999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       52380000   104760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61400e+03    2.37584e+04    1.66113e+04    1.35155e+03   -4.21166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35376e+03    1.40186e+05    4.69994e+05   -2.77118e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94896e+04   -2.87114e+06    5.64312e+05   -2.30682e+06    4.82085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09331e+02   -2.07898e+02   -6.61964e+01    4.29055e-06


DD  step 52384999  vol min/aver 0.589  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       52385000   104770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64052e+03    2.43341e+04    1.64744e+04    1.43196e+03   -4.27740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12484e+03    1.41026e+05    4.70800e+05   -2.77384e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94407e+04   -2.87138e+06    5.66952e+05   -2.30442e+06    4.82153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.08298e+02   -7.60236e+01    4.33215e-06


DD  step 52389999  vol min/aver 0.628  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       52390000   104780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42760e+03    2.38029e+04    1.67266e+04    1.41628e+03   -4.42782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25117e+03    1.41511e+05    4.73265e+05   -2.76566e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94587e+04   -2.87098e+06    5.65288e+05   -2.30569e+06    4.82219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.07073e+02   -3.66008e+01    4.30666e-06


DD  step 52394999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       52395000   104790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43257e+03    2.38572e+04    1.63264e+04    1.40194e+03   -4.20298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25295e+03    1.40579e+05    4.76248e+05   -2.77234e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87248e+06    5.65115e+05   -2.30736e+06    4.82289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.08073e+02    9.34139e+01    4.31897e-06


DD  step 52399999  vol min/aver 0.610  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       52400000   104800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34028e+03    2.44598e+04    1.67527e+04    1.42191e+03   -4.27993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23829e+03    1.41259e+05    4.71560e+05   -2.77150e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94008e+04   -2.86967e+06    5.66279e+05   -2.30339e+06    4.82353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10409e+02   -2.07947e+02   -2.20215e+01    4.48480e-06


DD  step 52404999  vol min/aver 0.644  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       52405000   104810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37681e+03    2.34731e+04    1.66524e+04    1.40831e+03   -4.17213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32271e+03    1.40895e+05    4.70566e+05   -2.76818e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96013e+04   -2.87138e+06    5.64800e+05   -2.30658e+06    4.82414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.07449e+02   -8.58527e+01    4.36600e-06


DD  step 52409999  vol min/aver 0.657  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       52410000   104820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41544e+03    2.39863e+04    1.65464e+04    1.37493e+03   -4.09471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19205e+03    1.41214e+05    4.72423e+05   -2.77723e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95077e+04   -2.87301e+06    5.66445e+05   -2.30657e+06    4.82482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10500e+02   -2.08807e+02   -3.23482e+01    4.31928e-06


DD  step 52414999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       52415000   104830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63187e+03    2.39384e+04    1.66736e+04    1.40313e+03   -4.18240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27331e+03    1.40933e+05    4.77077e+05   -2.77164e+04   -3.53566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93548e+04   -2.87228e+06    5.66462e+05   -2.30581e+06    4.82554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.07968e+02    1.02816e+02    4.21154e-06


DD  step 52419999  vol min/aver 0.650  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       52420000   104840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65742e+03    2.41509e+04    1.64421e+04    1.38271e+03   -4.19036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33453e+03    1.41141e+05    4.72384e+05   -2.76420e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93784e+04   -2.87030e+06    5.67622e+05   -2.30268e+06    4.82620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11145e+02   -2.06854e+02   -1.79499e+01    4.44269e-06


DD  step 52424999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       52425000   104850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25009e+03    2.39786e+04    1.66247e+04    1.47457e+03   -4.18288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22753e+03    1.40793e+05    4.70828e+05   -2.77248e+04   -3.52671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95591e+04   -2.86988e+06    5.64711e+05   -2.30517e+06    4.82681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.08094e+02   -2.56975e+01    4.28161e-06


DD  step 52429999  vol min/aver 0.659  load imb.: force  4.2%  pme mesh/force 0.579
           Step           Time
       52430000   104860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29073e+03    2.42411e+04    1.66254e+04    1.49940e+03   -4.12978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09836e+03    1.40986e+05    4.75620e+05   -2.76890e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95322e+04   -2.87069e+06    5.64522e+05   -2.30617e+06    4.82753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.07557e+02    5.68354e+01    4.35486e-06


DD  step 52434999  vol min/aver 0.648  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       52435000   104870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41041e+03    2.44497e+04    1.66455e+04    1.43190e+03   -4.14053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19880e+03    1.40658e+05    4.71919e+05   -2.76317e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95806e+04   -2.87035e+06    5.67690e+05   -2.30266e+06    4.82812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11182e+02   -2.06700e+02   -6.94377e+01    4.24493e-06


DD  step 52439999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       52440000   104880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45474e+03    2.38941e+04    1.63684e+04    1.29039e+03   -4.13154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24430e+03    1.41027e+05    4.71726e+05   -2.77044e+04   -3.52819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96755e+04   -2.87034e+06    5.66962e+05   -2.30338e+06    4.82876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.07788e+02   -7.50368e+00    4.23952e-06


DD  step 52444999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       52445000   104890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56865e+03    2.36823e+04    1.64552e+04    1.46094e+03   -4.26324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27321e+03    1.40980e+05    4.71311e+05   -2.77051e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95957e+04   -2.87026e+06    5.67512e+05   -2.30275e+06    4.82945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11085e+02   -2.07798e+02   -4.54291e+01    4.50061e-06


DD  step 52449999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       52450000   104900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31436e+03    2.39678e+04    1.65815e+04    1.40503e+03   -4.11785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27824e+03    1.41229e+05    4.71930e+05   -2.77421e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98271e+04   -2.86720e+06    5.64866e+05   -2.30234e+06    4.83014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.08354e+02    3.00418e+01    4.29291e-06


DD  step 52454999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       52455000   104910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61917e+03    2.38370e+04    1.66189e+04    1.47490e+03   -4.24288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34818e+03    1.41157e+05    4.72002e+05   -2.76043e+04   -3.52402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94424e+04   -2.86537e+06    5.67337e+05   -2.29803e+06    4.83079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10989e+02   -2.06292e+02   -3.09416e+01    4.36291e-06


DD  step 52459999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       52460000   104920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52384e+03    2.40974e+04    1.64263e+04    1.54987e+03   -4.13501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11936e+03    1.41085e+05    4.75321e+05   -2.76872e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95171e+04   -2.87055e+06    5.66733e+05   -2.30382e+06    4.83148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.07531e+02    2.70413e+00    4.31043e-06


DD  step 52464999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       52465000   104930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22031e+03    2.37021e+04    1.67705e+04    1.45944e+03   -4.25176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29593e+03    1.41107e+05    4.75396e+05   -2.76858e+04   -3.53511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94412e+04   -2.87366e+06    5.62221e+05   -2.31144e+06    4.83213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08184e+02   -2.07510e+02    4.92835e+01    4.21832e-06

Writing checkpoint, step 52467250 at Mon Sep 11 16:16:54 2023



DD  step 52469999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       52470000   104940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49943e+03    2.44142e+04    1.63658e+04    1.42257e+03   -4.34458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19130e+03    1.41006e+05    4.70340e+05   -2.76648e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93611e+04   -2.86972e+06    5.65769e+05   -2.30395e+06    4.83283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.07195e+02   -9.97388e+01    4.37184e-06


DD  step 52474999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       52475000   104950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34095e+03    2.38553e+04    1.65789e+04    1.44437e+03   -4.18888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28774e+03    1.41008e+05    4.69781e+05   -2.77267e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95437e+04   -2.87316e+06    5.64326e+05   -2.30883e+06    4.83350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.08122e+02   -4.47451e+01    4.38376e-06


DD  step 52479999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       52480000   104960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84559e+03    2.36951e+04    1.65586e+04    1.46155e+03   -4.21020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48154e+03    1.41654e+05    4.75680e+05   -2.77478e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95208e+04   -2.86654e+06    5.68578e+05   -2.29796e+06    4.83417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11669e+02   -2.08439e+02    1.43278e+02    4.33641e-06


DD  step 52484999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       52485000   104970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35621e+03    2.34942e+04    1.68380e+04    1.41718e+03   -4.13843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41528e+03    1.41141e+05    4.72428e+05   -2.77387e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94239e+04   -2.87188e+06    5.64360e+05   -2.30752e+06    4.83486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09357e+02   -2.08302e+02    2.91039e+01    4.24094e-06


DD  step 52489999  vol min/aver 0.691  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       52490000   104980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57006e+03    2.36274e+04    1.64935e+04    1.35389e+03   -4.24920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10445e+03    1.40748e+05    4.70746e+05   -2.76925e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95543e+04   -2.87264e+06    5.62328e+05   -2.31031e+06    4.83546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08243e+02   -2.07609e+02   -8.86478e+01    4.29598e-06


DD  step 52494999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       52495000   104990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50667e+03    2.40197e+04    1.66604e+04    1.37440e+03   -4.37322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31639e+03    1.41092e+05    4.73544e+05   -2.77458e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96111e+04   -2.87056e+06    5.66143e+05   -2.30441e+06    4.83613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.08408e+02    2.99258e+01    4.38873e-06


DD  step 52499999  vol min/aver 0.700  load imb.: force  1.8%  pme mesh/force 0.565
           Step           Time
       52500000   105000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49057e+03    2.39126e+04    1.67063e+04    1.48030e+03   -4.17277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15986e+03    1.41559e+05    4.71071e+05   -2.77775e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94274e+04   -2.86794e+06    5.64090e+05   -2.30385e+06    4.83685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09209e+02   -2.08884e+02    2.72115e+01    4.34691e-06


DD  step 52504999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       52505000   105010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55497e+03    2.40300e+04    1.64231e+04    1.36672e+03   -4.09590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18577e+03    1.41440e+05    4.72753e+05   -2.77102e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93256e+04   -2.87120e+06    5.68182e+05   -2.30302e+06    4.83749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11452e+02   -2.07875e+02    2.02292e+00    4.40767e-06


DD  step 52509999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.583
           Step           Time
       52510000   105020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29115e+03    2.40554e+04    1.63528e+04    1.38573e+03   -4.24473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25944e+03    1.40986e+05    4.72098e+05   -2.76850e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96947e+04   -2.87132e+06    5.63617e+05   -2.30770e+06    4.83816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08949e+02   -2.07497e+02   -3.69500e+01    4.31977e-06


DD  step 52514999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       52515000   105030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39827e+03    2.41103e+04    1.65899e+04    1.39191e+03   -4.24000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22525e+03    1.40878e+05    4.74055e+05   -2.77693e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93398e+04   -2.87246e+06    5.66872e+05   -2.30558e+06    4.83882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.08762e+02    7.63832e+01    4.30282e-06


DD  step 52519999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       52520000   105040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53840e+03    2.39333e+04    1.64837e+04    1.51027e+03   -4.20781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34281e+03    1.40989e+05    4.72394e+05   -2.77429e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92312e+04   -2.87174e+06    5.67774e+05   -2.30397e+06    4.83952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11228e+02   -2.08365e+02    4.49264e+01    4.33414e-06


DD  step 52524999  vol min/aver 0.701  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       52525000   105050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33945e+03    2.43270e+04    1.65240e+04    1.45894e+03   -4.27901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15372e+03    1.41242e+05    4.72125e+05   -2.77368e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95184e+04   -2.86943e+06    5.65830e+05   -2.30360e+06    4.84020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.08273e+02    3.34511e+00    4.31958e-06


DD  step 52529999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       52530000   105060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23327e+03    2.37734e+04    1.67166e+04    1.42394e+03   -4.13847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30053e+03    1.41125e+05    4.68599e+05   -2.76468e+04   -3.52199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97305e+04   -2.86687e+06    5.64944e+05   -2.30193e+06    4.84083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.06926e+02   -7.52022e+01    4.40910e-06


DD  step 52534999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       52535000   105070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66178e+03    2.37267e+04    1.64909e+04    1.44667e+03   -4.23345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18643e+03    1.41058e+05    4.73093e+05   -2.77718e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90655e+04   -2.87542e+06    5.64225e+05   -2.31120e+06    4.84150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.08799e+02   -1.22781e+01    4.26899e-06


DD  step 52539999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.549
           Step           Time
       52540000   105080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76020e+03    2.39866e+04    1.66576e+04    1.44068e+03   -4.28631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12553e+03    1.40844e+05    4.72946e+05   -2.77092e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93965e+04   -2.87045e+06    5.65437e+05   -2.30502e+06    4.84218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.07860e+02   -6.56525e+01    4.31453e-06


DD  step 52544999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       52545000   105090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61073e+03    2.35795e+04    1.65230e+04    1.38751e+03   -4.12056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33452e+03    1.41624e+05    4.71516e+05   -2.77266e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92135e+04   -2.87115e+06    5.67217e+05   -2.30394e+06    4.84284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10923e+02   -2.08120e+02   -5.48674e+00    4.35128e-06


DD  step 52549999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       52550000   105100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40872e+03    2.41618e+04    1.65534e+04    1.47824e+03   -4.19634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03120e+03    1.40738e+05    4.75390e+05   -2.77501e+04   -3.53473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94017e+04   -2.87351e+06    5.65546e+05   -2.30796e+06    4.84350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.08474e+02    1.14288e+01    4.36172e-06


DD  step 52554999  vol min/aver 0.688  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       52555000   105110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26830e+03    2.35742e+04    1.65345e+04    1.48665e+03   -4.24698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38928e+03    1.41267e+05    4.73209e+05   -2.77343e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97121e+04   -2.87260e+06    5.64508e+05   -2.30809e+06    4.84418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.08236e+02    5.21799e+01    4.42679e-06


DD  step 52559999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       52560000   105120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52193e+03    2.38423e+04    1.63922e+04    1.41463e+03   -4.23753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27260e+03    1.41545e+05    4.74555e+05   -2.77451e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93165e+04   -2.87243e+06    5.65722e+05   -2.30671e+06    4.84488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.08398e+02    4.04143e+01    4.17861e-06


DD  step 52564999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       52565000   105130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68399e+03    2.38572e+04    1.67799e+04    1.47953e+03   -4.21045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28176e+03    1.41160e+05    4.71534e+05   -2.76432e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93188e+04   -2.87108e+06    5.65160e+05   -2.30592e+06    4.84548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.06872e+02   -8.11980e+01    4.27704e-06


DD  step 52569999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       52570000   105140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50024e+03    2.39584e+04    1.64932e+04    1.42473e+03   -4.24858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27182e+03    1.41800e+05    4.75235e+05   -2.76484e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92665e+04   -2.86950e+06    5.64806e+05   -2.30470e+06    4.84619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.06950e+02    4.46121e+01    4.29973e-06


DD  step 52574999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       52575000   105150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43123e+03    2.38265e+04    1.65083e+04    1.38428e+03   -4.13247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29990e+03    1.41221e+05    4.72609e+05   -2.76724e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.86863e+06    5.65510e+05   -2.30312e+06    4.84686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.07309e+02    1.84337e+01    4.16077e-06


DD  step 52579999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       52580000   105160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52408e+03    2.42596e+04    1.65887e+04    1.38296e+03   -4.16443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30155e+03    1.41571e+05    4.69736e+05   -2.77078e+04   -3.52628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96135e+04   -2.86917e+06    5.66493e+05   -2.30268e+06    4.84750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.07838e+02   -7.23826e+01    4.44949e-06


DD  step 52584999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       52585000   105170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58353e+03    2.34371e+04    1.63790e+04    1.37269e+03   -4.11001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29500e+03    1.41859e+05    4.74256e+05   -2.77696e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94316e+04   -2.87052e+06    5.66247e+05   -2.30428e+06    4.84815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.08765e+02    9.17005e+01    4.29466e-06


DD  step 52589999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       52590000   105180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41945e+03    2.35741e+04    1.68507e+04    1.44470e+03   -4.18614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20463e+03    1.41605e+05    4.74729e+05   -2.77389e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93709e+04   -2.87229e+06    5.65925e+05   -2.30637e+06    4.84886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.08305e+02   -8.73300e+00    4.36521e-06


DD  step 52594999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       52595000   105190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58023e+03    2.38264e+04    1.64654e+04    1.42096e+03   -4.18529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09550e+03    1.41495e+05    4.74347e+05   -2.76929e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94724e+04   -2.87018e+06    5.67454e+05   -2.30273e+06    4.84948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.07616e+02    4.20604e+01    4.35321e-06

Writing checkpoint, step 52596750 at Mon Sep 11 16:31:54 2023



DD  step 52599999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       52600000   105200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36153e+03    2.41566e+04    1.68860e+04    1.37679e+03   -4.35852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19590e+03    1.41522e+05    4.72117e+05   -2.76894e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95947e+04   -2.87027e+06    5.69026e+05   -2.30124e+06    4.85015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11915e+02   -2.07563e+02   -1.95497e+01    4.40679e-06


DD  step 52604999  vol min/aver 0.680  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       52605000   105210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53973e+03    2.37381e+04    1.65720e+04    1.43314e+03   -4.28489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38711e+03    1.41298e+05    4.70767e+05   -2.76851e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95886e+04   -2.87181e+06    5.66047e+05   -2.30576e+06    4.85086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.07499e+02   -4.27347e+01    4.38135e-06


DD  step 52609999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       52610000   105220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62902e+03    2.38378e+04    1.65519e+04    1.54395e+03   -4.25624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24188e+03    1.41041e+05    4.75439e+05   -2.77531e+04   -3.53544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93695e+04   -2.87380e+06    5.64333e+05   -2.30946e+06    4.85152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09342e+02   -2.08518e+02    4.96187e+01    4.37813e-06


DD  step 52614999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       52615000   105230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36997e+03    2.40715e+04    1.65629e+04    1.36118e+03   -4.20560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21023e+03    1.41004e+05    4.74165e+05   -2.77232e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93492e+04   -2.87061e+06    5.67286e+05   -2.30332e+06    4.85216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.08071e+02    3.55650e+01    4.48061e-06


DD  step 52619999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       52620000   105240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58481e+03    2.36088e+04    1.64097e+04    1.36952e+03   -4.14444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14314e+03    1.41608e+05    4.69575e+05   -2.77283e+04   -3.52492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92529e+04   -2.86924e+06    5.65453e+05   -2.30378e+06    4.85282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.08146e+02   -4.11884e+01    4.23970e-06


DD  step 52624999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       52625000   105250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62131e+03    2.38198e+04    1.65364e+04    1.40687e+03   -4.17315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11376e+03    1.41453e+05    4.73954e+05   -2.76969e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95515e+04   -2.87190e+06    5.66529e+05   -2.30537e+06    4.85347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.07676e+02   -1.70969e+01    4.43747e-06


DD  step 52629999  vol min/aver 0.676  load imb.: force  3.8%  pme mesh/force 0.577
           Step           Time
       52630000   105260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34885e+03    2.38381e+04    1.66517e+04    1.47339e+03   -4.16768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27493e+03    1.41118e+05    4.75302e+05   -2.77324e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95085e+04   -2.86990e+06    5.65520e+05   -2.30438e+06    4.85417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08208e+02    1.36140e+02    4.29537e-06


DD  step 52634999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       52635000   105270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52332e+03    2.37916e+04    1.65075e+04    1.36010e+03   -4.18967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25772e+03    1.41095e+05    4.74838e+05   -2.77411e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93752e+04   -2.87313e+06    5.65210e+05   -2.30792e+06    4.85483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.08339e+02    6.19711e+01    4.28545e-06


DD  step 52639999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       52640000   105280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37471e+03    2.38953e+04    1.66180e+04    1.43148e+03   -4.23857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26751e+03    1.41698e+05    4.71939e+05   -2.77203e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93582e+04   -2.86940e+06    5.66568e+05   -2.30283e+06    4.85547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10567e+02   -2.08026e+02   -1.59919e+01    4.45795e-06


DD  step 52644999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       52645000   105290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16807e+03    2.43475e+04    1.65302e+04    1.44327e+03   -4.26575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38214e+03    1.41471e+05    4.71817e+05   -2.77335e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95578e+04   -2.87054e+06    5.65021e+05   -2.30551e+06    4.85622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.08224e+02    1.98505e+01    4.24593e-06


DD  step 52649999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       52650000   105300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59041e+03    2.35746e+04    1.65351e+04    1.36301e+03   -4.33954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17391e+03    1.41279e+05    4.74378e+05   -2.77100e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93919e+04   -2.87057e+06    5.64394e+05   -2.30617e+06    4.85683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.07872e+02    1.19042e+01    4.22308e-06


DD  step 52654999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       52655000   105310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50453e+03    2.40034e+04    1.64556e+04    1.33438e+03   -4.19597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24614e+03    1.41015e+05    4.71467e+05   -2.76516e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93317e+04   -2.86909e+06    5.65989e+05   -2.30311e+06    4.85746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.06997e+02   -2.95819e+00    4.31269e-06


DD  step 52659999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       52660000   105320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41436e+03    2.35895e+04    1.65570e+04    1.36671e+03   -4.18431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15381e+03    1.41064e+05    4.73130e+05   -2.77001e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96066e+04   -2.87225e+06    5.65419e+05   -2.30683e+06    4.85811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.07724e+02   -7.74103e+00    4.17510e-06


DD  step 52664999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       52665000   105330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49683e+03    2.43578e+04    1.67471e+04    1.46713e+03   -4.29151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27122e+03    1.41438e+05    4.73028e+05   -2.77115e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94520e+04   -2.86879e+06    5.66517e+05   -2.30227e+06    4.85883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.07894e+02    3.72659e+00    4.38103e-06


DD  step 52669999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       52670000   105340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44367e+03    2.38985e+04    1.66083e+04    1.46434e+03   -4.11807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27308e+03    1.41074e+05    4.77045e+05   -2.77234e+04   -3.53513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95870e+04   -2.87157e+06    5.66960e+05   -2.30461e+06    4.85946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10782e+02   -2.08073e+02    1.05842e+02    4.25489e-06


DD  step 52674999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       52675000   105350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54059e+03    2.39737e+04    1.65711e+04    1.40184e+03   -4.04124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19743e+03    1.41339e+05    4.73159e+05   -2.77191e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96404e+04   -2.87270e+06    5.65639e+05   -2.30706e+06    4.86022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.08008e+02   -1.83611e+01    4.34678e-06


DD  step 52679999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       52680000   105360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27937e+03    2.42927e+04    1.64672e+04    1.43845e+03   -4.15428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25864e+03    1.41004e+05    4.73138e+05   -2.76925e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94125e+04   -2.87140e+06    5.66120e+05   -2.30528e+06    4.86087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.07611e+02    4.14130e+01    4.39284e-06


DD  step 52684999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       52685000   105370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43036e+03    2.39899e+04    1.64404e+04    1.43765e+03   -4.18737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27812e+03    1.41749e+05    4.72280e+05   -2.77348e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91120e+04   -2.87009e+06    5.65199e+05   -2.30489e+06    4.86148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.08244e+02    3.02912e+01    4.23139e-06


DD  step 52689999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       52690000   105380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22888e+03    2.37352e+04    1.66243e+04    1.44100e+03   -4.19388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36546e+03    1.41493e+05    4.71899e+05   -2.77381e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93547e+04   -2.87228e+06    5.64199e+05   -2.30808e+06    4.86216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.08293e+02    3.38370e+01    4.41496e-06


DD  step 52694999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       52695000   105390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29882e+03    2.42674e+04    1.66529e+04    1.48633e+03   -4.33271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22949e+03    1.41211e+05    4.74056e+05   -2.77223e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94368e+04   -2.87130e+06    5.66301e+05   -2.30500e+06    4.86283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.08056e+02    7.15582e+01    4.34877e-06


DD  step 52699999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       52700000   105400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22035e+03    2.39444e+04    1.63481e+04    1.45131e+03   -4.15478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35918e+03    1.41502e+05    4.73232e+05   -2.77153e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94984e+04   -2.87160e+06    5.63653e+05   -2.30794e+06    4.86349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08969e+02   -2.07951e+02    5.48687e+01    4.24959e-06


DD  step 52704999  vol min/aver 0.690  load imb.: force  2.0%  pme mesh/force 0.570
           Step           Time
       52705000   105410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40037e+03    2.36869e+04    1.65660e+04    1.39113e+03   -4.22066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25336e+03    1.41179e+05    4.73263e+05   -2.77225e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96753e+04   -2.87193e+06    5.65090e+05   -2.30684e+06    4.86411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.08059e+02    2.10168e+01    4.42402e-06


DD  step 52709999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       52710000   105420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34234e+03    2.36690e+04    1.66418e+04    1.40121e+03   -4.15052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22287e+03    1.41457e+05    4.72420e+05   -2.76690e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96151e+04   -2.87224e+06    5.64669e+05   -2.30758e+06    4.86481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.07257e+02   -8.23024e+01    4.38026e-06


DD  step 52714999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       52715000   105430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57892e+03    2.41291e+04    1.67714e+04    1.39373e+03   -4.26985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20176e+03    1.41078e+05    4.72630e+05   -2.77270e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94015e+04   -2.86850e+06    5.66174e+05   -2.30232e+06    4.86547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.08127e+02    4.44027e+01    4.28022e-06


DD  step 52719999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       52720000   105440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43888e+03    2.39310e+04    1.67252e+04    1.41947e+03   -4.40822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22322e+03    1.41294e+05    4.73884e+05   -2.76996e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93779e+04   -2.87068e+06    5.64043e+05   -2.30664e+06    4.86616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09183e+02   -2.07717e+02    1.97896e+01    4.34822e-06


DD  step 52724999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.580
           Step           Time
       52725000   105450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75135e+03    2.43423e+04    1.68074e+04    1.42723e+03   -4.25098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31613e+03    1.41249e+05    4.74057e+05   -2.77647e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94110e+04   -2.86853e+06    5.64312e+05   -2.30422e+06    4.86688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09331e+02   -2.08693e+02    9.99622e+01    4.25680e-06

Writing checkpoint, step 52726300 at Mon Sep 11 16:46:54 2023



DD  step 52729999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       52730000   105460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45668e+03    2.40541e+04    1.66262e+04    1.37703e+03   -4.20710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12872e+03    1.41581e+05    4.72284e+05   -2.77488e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93181e+04   -2.87108e+06    5.65741e+05   -2.30534e+06    4.86750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.08454e+02   -2.59509e+01    4.47820e-06


DD  step 52734999  vol min/aver 0.651  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       52735000   105470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62529e+03    2.38603e+04    1.64583e+04    1.44215e+03   -4.13005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07776e+03    1.41914e+05    4.73620e+05   -2.76908e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.87020e+06    5.65240e+05   -2.30496e+06    4.86813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.07585e+02   -8.74028e+00    4.38882e-06


DD  step 52739999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       52740000   105480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47403e+03    2.34607e+04    1.65631e+04    1.40200e+03   -4.18150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29249e+03    1.41477e+05    4.73916e+05   -2.77012e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94563e+04   -2.87218e+06    5.65317e+05   -2.30686e+06    4.86874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07741e+02    4.70145e+01    4.33556e-06


DD  step 52744999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       52745000   105490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23414e+03    2.38618e+04    1.68333e+04    1.45675e+03   -4.32983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29973e+03    1.41936e+05    4.72357e+05   -2.77362e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93181e+04   -2.87105e+06    5.66400e+05   -2.30465e+06    4.86942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.08265e+02    2.53636e+01    4.39287e-06


DD  step 52749999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       52750000   105500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65991e+03    2.41857e+04    1.66606e+04    1.43806e+03   -4.21447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25476e+03    1.41172e+05    4.71687e+05   -2.76561e+04   -3.52774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94898e+04   -2.86906e+06    5.67285e+05   -2.30178e+06    4.87009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10960e+02   -2.07066e+02   -3.96961e+01    4.47108e-06


DD  step 52754999  vol min/aver 0.642  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       52755000   105510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24606e+03    2.37180e+04    1.65050e+04    1.45125e+03   -4.25147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30922e+03    1.41849e+05    4.71721e+05   -2.77192e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94904e+04   -2.87160e+06    5.64946e+05   -2.30665e+06    4.87074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.08009e+02    2.57422e+01    4.24137e-06


DD  step 52759999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       52760000   105520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44705e+03    2.40037e+04    1.64952e+04    1.29451e+03   -4.20591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15287e+03    1.41065e+05    4.73638e+05   -2.77146e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94912e+04   -2.87216e+06    5.66011e+05   -2.30614e+06    4.87143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.07941e+02    4.23094e+01    4.34162e-06


DD  step 52764999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       52765000   105530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61858e+03    2.38610e+04    1.66878e+04    1.46780e+03   -4.29474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04005e+03    1.40858e+05    4.73946e+05   -2.76951e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94550e+04   -2.87249e+06    5.64498e+05   -2.30799e+06    4.87205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.07649e+02   -4.96711e+01    4.31408e-06


DD  step 52769999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.576
           Step           Time
       52770000   105540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58905e+03    2.36083e+04    1.67936e+04    1.35714e+03   -4.20826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31429e+03    1.41065e+05    4.73922e+05   -2.77341e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94429e+04   -2.87213e+06    5.65550e+05   -2.30658e+06    4.87273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.08233e+02    2.99606e+01    4.37387e-06


DD  step 52774999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       52775000   105550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71791e+03    2.39986e+04    1.66128e+04    1.35955e+03   -4.16019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25872e+03    1.41417e+05    4.72021e+05   -2.77108e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94135e+04   -2.87097e+06    5.66850e+05   -2.30412e+06    4.87340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.07885e+02   -4.94078e+01    4.37884e-06


DD  step 52779999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       52780000   105560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44167e+03    2.39792e+04    1.65713e+04    1.50104e+03   -4.23851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15935e+03    1.41397e+05    4.69779e+05   -2.76407e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94116e+04   -2.87133e+06    5.67159e+05   -2.30418e+06    4.87398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10891e+02   -2.06835e+02   -1.29368e+02    4.34205e-06


DD  step 52784999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       52785000   105570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79124e+03    2.34585e+04    1.67705e+04    1.47454e+03   -4.28998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32841e+03    1.41634e+05    4.70369e+05   -2.77355e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93296e+04   -2.87138e+06    5.64111e+05   -2.30727e+06    4.87470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09220e+02   -2.08254e+02   -1.78409e+01    4.28881e-06


DD  step 52789999  vol min/aver 0.666  load imb.: force  3.5%  pme mesh/force 0.575
           Step           Time
       52790000   105580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51506e+03    2.41765e+04    1.66620e+04    1.45181e+03   -4.26635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27715e+03    1.40722e+05    4.72572e+05   -2.77573e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94718e+04   -2.86886e+06    5.67660e+05   -2.30120e+06    4.87537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11166e+02   -2.08582e+02    5.70925e+01    4.35653e-06


DD  step 52794999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.575
           Step           Time
       52795000   105590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63203e+03    2.38973e+04    1.66251e+04    1.42420e+03   -4.24489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17970e+03    1.41833e+05    4.69108e+05   -2.77144e+04   -3.52356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96487e+04   -2.86717e+06    5.65246e+05   -2.30193e+06    4.87605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.07937e+02   -8.93585e+01    4.54045e-06


DD  step 52799999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       52800000   105600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29724e+03    2.36076e+04    1.65416e+04    1.35819e+03   -4.33720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40085e+03    1.41986e+05    4.72931e+05   -2.77229e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93058e+04   -2.87140e+06    5.65576e+05   -2.30582e+06    4.87664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.08065e+02    3.97413e+01    4.32445e-06


DD  step 52804999  vol min/aver 0.649  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       52805000   105610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33554e+03    2.36197e+04    1.67740e+04    1.37786e+03   -4.18347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31422e+03    1.41957e+05    4.74457e+05   -2.77096e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95363e+04   -2.87098e+06    5.64319e+05   -2.30667e+06    4.87737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.07866e+02    5.96235e+01    4.40073e-06


DD  step 52809999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       52810000   105620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53257e+03    2.38839e+04    1.65568e+04    1.35145e+03   -4.26508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43734e+03    1.41653e+05    4.75047e+05   -2.76766e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93888e+04   -2.87000e+06    5.64687e+05   -2.30531e+06    4.87804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.07371e+02    9.22288e+01    4.33444e-06


DD  step 52814999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       52815000   105630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45542e+03    2.41395e+04    1.66260e+04    1.48838e+03   -4.25985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29843e+03    1.41872e+05    4.72482e+05   -2.77323e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93237e+04   -2.87095e+06    5.66424e+05   -2.30453e+06    4.87876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.08206e+02    2.51872e+01    4.24838e-06


DD  step 52819999  vol min/aver 0.660  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       52820000   105640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56221e+03    2.40842e+04    1.65016e+04    1.40399e+03   -4.18117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09127e+03    1.41751e+05    4.72139e+05   -2.77056e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96064e+04   -2.86939e+06    5.67356e+05   -2.30203e+06    4.87938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.07807e+02   -3.29430e+01    4.40072e-06


DD  step 52824999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       52825000   105650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72998e+03    2.39575e+04    1.66189e+04    1.46131e+03   -4.17475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12407e+03    1.41574e+05    4.74006e+05   -2.76752e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93547e+04   -2.86935e+06    5.66161e+05   -2.30319e+06    4.88008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.07350e+02   -2.78701e+01    4.35040e-06


DD  step 52829999  vol min/aver 0.622  load imb.: force 21.2%  pme mesh/force 0.768
           Step           Time
       52830000   105660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65395e+03    2.38389e+04    1.65249e+04    1.43782e+03   -4.34024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24283e+03    1.41101e+05    4.75654e+05   -2.77281e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93970e+04   -2.87100e+06    5.64952e+05   -2.30604e+06    4.88070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.08144e+02    7.40404e+01    4.20563e-06


DD  step 52834999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       52835000   105670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68266e+03    2.37403e+04    1.64827e+04    1.48786e+03   -4.26803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23517e+03    1.40841e+05    4.71589e+05   -2.77340e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93046e+04   -2.87419e+06    5.66430e+05   -2.30776e+06    4.88135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.08231e+02   -7.23275e+01    4.36343e-06


DD  step 52839999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.595
           Step           Time
       52840000   105680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72960e+03    2.35607e+04    1.65991e+04    1.38493e+03   -4.28968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30491e+03    1.41994e+05    4.72601e+05   -2.76930e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94630e+04   -2.86700e+06    5.65123e+05   -2.30187e+06    4.88198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07618e+02    2.68356e+01    4.32997e-06


DD  step 52844999  vol min/aver 0.641  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       52845000   105690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63879e+03    2.39251e+04    1.65387e+04    1.43866e+03   -4.22295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16592e+03    1.41715e+05    4.70904e+05   -2.77287e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94151e+04   -2.87032e+06    5.66729e+05   -2.30359e+06    4.88273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.08153e+02   -6.30098e+01    4.36618e-06


DD  step 52849999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       52850000   105700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44205e+03    2.36178e+04    1.65024e+04    1.51123e+03   -4.23012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31463e+03    1.41514e+05    4.74465e+05   -2.77559e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95695e+04   -2.87208e+06    5.65513e+05   -2.30657e+06    4.88338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.08560e+02    1.09816e+02    4.24726e-06


DD  step 52854999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       52855000   105710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40709e+03    2.36592e+04    1.66174e+04    1.47784e+03   -4.19131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22508e+03    1.41369e+05    4.74091e+05   -2.77598e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95252e+04   -2.87352e+06    5.63551e+05   -2.30996e+06    4.88409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08913e+02   -2.08618e+02    5.55767e+01    4.37077e-06

Writing checkpoint, step 52855650 at Mon Sep 11 17:01:54 2023



DD  step 52859999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       52860000   105720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34096e+03    2.37550e+04    1.65637e+04    1.43473e+03   -4.20152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30563e+03    1.41580e+05    4.72911e+05   -2.76633e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95721e+04   -2.87110e+06    5.68654e+05   -2.30245e+06    4.88472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11710e+02   -2.07172e+02    2.52124e+01    4.29825e-06


DD  step 52864999  vol min/aver 0.695  load imb.: force  3.8%  pme mesh/force 0.601
           Step           Time
       52865000   105730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65279e+03    2.42750e+04    1.66681e+04    1.41457e+03   -4.30923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15261e+03    1.41079e+05    4.69855e+05   -2.76733e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96510e+04   -2.86823e+06    5.66337e+05   -2.30190e+06    4.88542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.07323e+02   -9.09508e+01    4.33767e-06


DD  step 52869999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       52870000   105740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56512e+03    2.39450e+04    1.65100e+04    1.52949e+03   -4.31142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06890e+03    1.40874e+05    4.76172e+05   -2.76676e+04   -3.53463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94735e+04   -2.87247e+06    5.65662e+05   -2.30681e+06    4.88604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.07236e+02    7.43816e+01    4.30725e-06


DD  step 52874999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       52875000   105750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41751e+03    2.37916e+04    1.67042e+04    1.34535e+03   -4.19871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28726e+03    1.41596e+05    4.73904e+05   -2.77356e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96227e+04   -2.87088e+06    5.68109e+05   -2.30277e+06    4.88672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11412e+02   -2.08256e+02    6.51561e+01    4.28961e-06


DD  step 52879999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       52880000   105760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75431e+03    2.38561e+04    1.64904e+04    1.42100e+03   -4.25634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22538e+03    1.41074e+05    4.73056e+05   -2.77035e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95076e+04   -2.87098e+06    5.64620e+05   -2.30636e+06    4.88743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.07774e+02   -4.76107e+01    4.40394e-06


DD  step 52884999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       52885000   105770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82915e+03    2.40816e+04    1.63821e+04    1.47874e+03   -4.20242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24006e+03    1.41483e+05    4.71534e+05   -2.77298e+04   -3.52785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94994e+04   -2.86926e+06    5.64611e+05   -2.30464e+06    4.88811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.08168e+02   -1.32909e+01    4.25640e-06


DD  step 52889999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       52890000   105780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55349e+03    2.34326e+04    1.65840e+04    1.43149e+03   -4.18048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24616e+03    1.41024e+05    4.69787e+05   -2.77046e+04   -3.52439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94806e+04   -2.86873e+06    5.64647e+05   -2.30409e+06    4.88871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.07792e+02   -9.09767e+01    4.35984e-06


DD  step 52894999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       52895000   105790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51808e+03    2.35697e+04    1.66385e+04    1.44020e+03   -4.11925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29077e+03    1.40793e+05    4.72782e+05   -2.76943e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95472e+04   -2.86997e+06    5.65132e+05   -2.30484e+06    4.88942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.07636e+02    1.59785e+00    4.30556e-06


DD  step 52899999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       52900000   105800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41705e+03    2.37397e+04    1.66547e+04    1.40305e+03   -4.29845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38050e+03    1.41584e+05    4.70632e+05   -2.76636e+04   -3.52370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95514e+04   -2.86630e+06    5.65814e+05   -2.30048e+06    4.89006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.07177e+02   -3.96060e+01    4.37290e-06


DD  step 52904999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       52905000   105810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58314e+03    2.40529e+04    1.65456e+04    1.34536e+03   -4.18257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25636e+03    1.41602e+05    4.70913e+05   -2.77727e+04   -3.52303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96128e+04   -2.86507e+06    5.68166e+05   -2.29691e+06    4.89074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11443e+02   -2.08813e+02    8.15623e+01    4.30999e-06


DD  step 52909999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       52910000   105820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55144e+03    2.39739e+04    1.65574e+04    1.42528e+03   -4.14856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28242e+03    1.41150e+05    4.72149e+05   -2.76907e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94971e+04   -2.86966e+06    5.65469e+05   -2.30420e+06    4.89142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.07583e+02   -1.88839e+01    4.25369e-06


DD  step 52914999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       52915000   105830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64135e+03    2.40355e+04    1.65681e+04    1.39141e+03   -4.22973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23586e+03    1.40081e+05    4.72431e+05   -2.77379e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92077e+04   -2.87303e+06    5.66746e+05   -2.30629e+06    4.89204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10665e+02   -2.08290e+02   -6.35072e+01    4.43091e-06


DD  step 52919999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       52920000   105840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38103e+03    2.38888e+04    1.63434e+04    1.45087e+03   -4.21733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34161e+03    1.41238e+05    4.72600e+05   -2.77629e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94039e+04   -2.87348e+06    5.63784e+05   -2.30969e+06    4.89274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09041e+02   -2.08666e+02    3.25003e+01    4.18388e-06


DD  step 52924999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       52925000   105850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38866e+03    2.37567e+04    1.67572e+04    1.41017e+03   -4.39043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43999e+03    1.41518e+05    4.73101e+05   -2.77258e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.87240e+06    5.66837e+05   -2.30556e+06    4.89342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.08109e+02    8.16371e+00    4.38102e-06


DD  step 52929999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       52930000   105860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65741e+03    2.38389e+04    1.64752e+04    1.47827e+03   -4.14211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15032e+03    1.41182e+05    4.72396e+05   -2.76738e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94630e+04   -2.87141e+06    5.67224e+05   -2.30418e+06    4.89413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10927e+02   -2.07330e+02   -4.56122e+01    4.32752e-06


DD  step 52934999  vol min/aver 0.704  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       52935000   105870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77139e+03    2.39076e+04    1.64433e+04    1.38683e+03   -4.24614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20345e+03    1.40856e+05    4.75142e+05   -2.76968e+04   -3.53368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91962e+04   -2.87271e+06    5.68271e+05   -2.30444e+06    4.89477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11501e+02   -2.07675e+02    2.91698e+00    4.25154e-06


DD  step 52939999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       52940000   105880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35464e+03    2.40542e+04    1.64325e+04    1.39596e+03   -4.15744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25858e+03    1.41488e+05    4.76212e+05   -2.77291e+04   -3.53454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.87185e+06    5.66042e+05   -2.30581e+06    4.89542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.08158e+02    1.28338e+02    4.27041e-06


DD  step 52944999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       52945000   105890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49077e+03    2.37486e+04    1.64028e+04    1.43244e+03   -4.23902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19606e+03    1.41492e+05    4.73563e+05   -2.76881e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96300e+04   -2.87221e+06    5.67288e+05   -2.30492e+06    4.89602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10962e+02   -2.07544e+02   -2.58804e+01    4.43678e-06


DD  step 52949999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       52950000   105900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61163e+03    2.39300e+04    1.64351e+04    1.50991e+03   -4.25469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31850e+03    1.41541e+05    4.73937e+05   -2.77035e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96335e+04   -2.86899e+06    5.65907e+05   -2.30309e+06    4.89673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.07775e+02    6.33892e+01    4.28767e-06


DD  step 52954999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       52955000   105910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38420e+03    2.40417e+04    1.66386e+04    1.45953e+03   -4.24269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27770e+03    1.41246e+05    4.74265e+05   -2.77053e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96199e+04   -2.87084e+06    5.67986e+05   -2.30285e+06    4.89734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.07802e+02    2.74221e+01    4.40443e-06


DD  step 52959999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       52960000   105920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32907e+03    2.41345e+04    1.65248e+04    1.45602e+03   -4.32023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19306e+03    1.41401e+05    4.73183e+05   -2.77116e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97122e+04   -2.87425e+06    5.65840e+05   -2.30841e+06    4.89804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.07896e+02   -7.61723e+01    4.23551e-06


DD  step 52964999  vol min/aver 0.702  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       52965000   105930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23328e+03    2.38899e+04    1.67673e+04    1.35807e+03   -4.18964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31043e+03    1.41354e+05    4.73023e+05   -2.76586e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93439e+04   -2.87164e+06    5.67215e+05   -2.30443e+06    4.89866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.07102e+02   -2.57038e+01    4.32207e-06


DD  step 52969999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       52970000   105940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40175e+03    2.36850e+04    1.66391e+04    1.47220e+03   -4.23814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28898e+03    1.41867e+05    4.72609e+05   -2.77139e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95858e+04   -2.87126e+06    5.65909e+05   -2.30535e+06    4.89936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.07930e+02    4.19878e+00    4.35327e-06


DD  step 52974999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       52975000   105950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62888e+03    2.41779e+04    1.65355e+04    1.32300e+03   -4.24874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22689e+03    1.40758e+05    4.70782e+05   -2.77154e+04   -3.52488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94271e+04   -2.86799e+06    5.65254e+05   -2.30273e+06    4.90004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.07952e+02   -2.75228e+01    4.24347e-06


DD  step 52979999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       52980000   105960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40913e+03    2.42614e+04    1.65059e+04    1.45549e+03   -4.24957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30779e+03    1.41254e+05    4.72790e+05   -2.77239e+04   -3.52552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95743e+04   -2.86593e+06    5.66498e+05   -2.29944e+06    4.90069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.08081e+02    8.20613e+01    4.29527e-06


DD  step 52984999  vol min/aver 0.731  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       52985000   105970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66176e+03    2.35962e+04    1.65542e+04    1.49892e+03   -4.20871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27209e+03    1.40677e+05    4.73441e+05   -2.76947e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93636e+04   -2.87263e+06    5.67850e+05   -2.30478e+06    4.90134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11270e+02   -2.07643e+02   -3.09007e+01    4.42510e-06

Writing checkpoint, step 52985300 at Mon Sep 11 17:16:54 2023



DD  step 52989999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       52990000   105980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45677e+03    2.38922e+04    1.67165e+04    1.31381e+03   -4.22422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29202e+03    1.41194e+05    4.70395e+05   -2.76667e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96514e+04   -2.87168e+06    5.66909e+05   -2.30478e+06    4.90199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.07224e+02   -8.01579e+01    4.43075e-06


DD  step 52994999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       52995000   105990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58038e+03    2.38996e+04    1.64432e+04    1.41887e+03   -4.27171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23691e+03    1.41520e+05    4.72880e+05   -2.76807e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94759e+04   -2.87038e+06    5.64815e+05   -2.30557e+06    4.90270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.07433e+02    1.38559e+01    4.35412e-06


DD  step 52999999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       53000000   106000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34135e+03    2.39191e+04    1.64118e+04    1.44472e+03   -4.19673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33023e+03    1.41614e+05    4.73732e+05   -2.77085e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92327e+04   -2.86919e+06    5.64914e+05   -2.30428e+06    4.90334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.07849e+02    1.06635e+02    4.41238e-06


DD  step 53004999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       53005000   106010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48882e+03    2.43021e+04    1.66649e+04    1.46887e+03   -4.27026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22496e+03    1.40888e+05    4.72957e+05   -2.77466e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94272e+04   -2.87204e+06    5.65350e+05   -2.30669e+06    4.90405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.08421e+02    5.88943e-01    4.32577e-06


DD  step 53009999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       53010000   106020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44854e+03    2.40200e+04    1.65494e+04    1.42680e+03   -4.13295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26472e+03    1.41413e+05    4.73559e+05   -2.76668e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96893e+04   -2.86780e+06    5.66433e+05   -2.30137e+06    4.90469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.07225e+02    3.40283e+01    4.28176e-06


DD  step 53014999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       53015000   106030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61639e+03    2.40934e+04    1.65639e+04    1.39950e+03   -4.20522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14330e+03    1.41385e+05    4.72916e+05   -2.76897e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92379e+04   -2.87001e+06    5.65876e+05   -2.30413e+06    4.90536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.07568e+02   -3.07760e+01    4.44223e-06


DD  step 53019999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       53020000   106040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58923e+03    2.38289e+04    1.65140e+04    1.38456e+03   -4.17543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39808e+03    1.41306e+05    4.74285e+05   -2.77888e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94934e+04   -2.87039e+06    5.65419e+05   -2.30497e+06    4.90604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.09054e+02    8.02852e+01    4.28206e-06


DD  step 53024999  vol min/aver 0.704  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       53025000   106050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27343e+03    2.41043e+04    1.64321e+04    1.44673e+03   -4.12743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34709e+03    1.41101e+05    4.69627e+05   -2.76644e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93235e+04   -2.87076e+06    5.64177e+05   -2.30658e+06    4.90671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09256e+02   -2.07189e+02   -6.50693e+01    4.34679e-06


DD  step 53029999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       53030000   106060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59053e+03    2.35781e+04    1.63918e+04    1.47559e+03   -4.21293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20095e+03    1.41003e+05    4.74204e+05   -2.76858e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96011e+04   -2.87152e+06    5.66348e+05   -2.30517e+06    4.90735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.07509e+02    2.07199e+00    4.23936e-06


DD  step 53034999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       53035000   106070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41776e+03    2.38360e+04    1.64533e+04    1.35408e+03   -4.21027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33351e+03    1.40984e+05    4.73330e+05   -2.76975e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95087e+04   -2.87100e+06    5.63718e+05   -2.30728e+06    4.90803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09005e+02   -2.07684e+02    1.76447e+01    4.24559e-06


DD  step 53039999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       53040000   106080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71764e+03    2.39244e+04    1.64420e+04    1.46555e+03   -4.13547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17971e+03    1.41532e+05    4.70421e+05   -2.76950e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93925e+04   -2.87032e+06    5.64575e+05   -2.30575e+06    4.90875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.07647e+02   -1.00581e+02    4.42070e-06


DD  step 53044999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       53045000   106090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39479e+03    2.38803e+04    1.63023e+04    1.35770e+03   -4.04216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29835e+03    1.41374e+05    4.69802e+05   -2.76740e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91828e+04   -2.87124e+06    5.65672e+05   -2.30557e+06    4.90937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.07333e+02   -1.01052e+02    4.30471e-06


DD  step 53049999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       53050000   106100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64191e+03    2.34944e+04    1.63331e+04    1.46329e+03   -4.13452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33256e+03    1.41736e+05    4.72071e+05   -2.77461e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93513e+04   -2.87127e+06    5.66525e+05   -2.30475e+06    4.91003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.08414e+02    1.19425e+01    4.33740e-06


DD  step 53054999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       53055000   106110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59978e+03    2.41549e+04    1.64837e+04    1.38875e+03   -4.24583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27794e+03    1.41111e+05    4.70725e+05   -2.76885e+04   -3.52342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95535e+04   -2.86606e+06    5.68650e+05   -2.29741e+06    4.91068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11709e+02   -2.07551e+02   -6.99738e-01    4.30415e-06


DD  step 53059999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       53060000   106120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57147e+03    2.41645e+04    1.64194e+04    1.45313e+03   -4.18470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11719e+03    1.41211e+05    4.71827e+05   -2.77177e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95915e+04   -2.87254e+06    5.65198e+05   -2.30734e+06    4.91139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.07987e+02   -4.31660e+01    4.39632e-06


DD  step 53064999  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       53065000   106130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40106e+03    2.41788e+04    1.66083e+04    1.43486e+03   -4.27975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26708e+03    1.41330e+05    4.72893e+05   -2.77285e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93242e+04   -2.86836e+06    5.65414e+05   -2.30295e+06    4.91209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.08149e+02    6.07544e+01    4.25457e-06


DD  step 53069999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       53070000   106140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42972e+03    2.37886e+04    1.67743e+04    1.41732e+03   -4.18614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26022e+03    1.41782e+05    4.73868e+05   -2.77063e+04   -3.53461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94613e+04   -2.87372e+06    5.65050e+05   -2.30867e+06    4.91276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.07816e+02    2.44441e+01    4.34656e-06


DD  step 53074999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       53075000   106150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41161e+03    2.41135e+04    1.64428e+04    1.42668e+03   -4.14385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11515e+03    1.41180e+05    4.69055e+05   -2.76810e+04   -3.52412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92813e+04   -2.86892e+06    5.64464e+05   -2.30446e+06    4.91342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.07437e+02   -9.14357e+01    4.32535e-06


DD  step 53079999  vol min/aver 0.722  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       53080000   106160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67014e+03    2.35112e+04    1.69060e+04    1.47826e+03   -4.27871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25031e+03    1.41703e+05    4.72309e+05   -2.77043e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95712e+04   -2.86888e+06    5.64271e+05   -2.30461e+06    4.91410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09308e+02   -2.07787e+02   -9.57053e+00    4.25479e-06


DD  step 53084999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       53085000   106170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34050e+03    2.33391e+04    1.65901e+04    1.38873e+03   -4.22011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23793e+03    1.41805e+05    4.75617e+05   -2.77422e+04   -3.53728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93638e+04   -2.87556e+06    5.61535e+05   -2.31402e+06    4.91478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07808e+02   -2.08355e+02    2.99067e+01    4.23413e-06


DD  step 53089999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       53090000   106180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69084e+03    2.38998e+04    1.64978e+04    1.40405e+03   -4.12623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20883e+03    1.41491e+05    4.76319e+05   -2.77388e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91833e+04   -2.87031e+06    5.64715e+05   -2.30560e+06    4.91547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.08304e+02    1.16255e+02    4.33880e-06


DD  step 53094999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       53095000   106190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48410e+03    2.39459e+04    1.65689e+04    1.50456e+03   -4.21378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27706e+03    1.41527e+05    4.70966e+05   -2.77640e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92337e+04   -2.87038e+06    5.64751e+05   -2.30563e+06    4.91615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.08682e+02    4.61721e+01    4.17814e-06


DD  step 53099999  vol min/aver 0.703  load imb.: force  3.8%  pme mesh/force 0.577
           Step           Time
       53100000   106200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36202e+03    2.39096e+04    1.65142e+04    1.52798e+03   -4.11357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15647e+03    1.42012e+05    4.69834e+05   -2.76958e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93354e+04   -2.87119e+06    5.63800e+05   -2.30739e+06    4.91679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09050e+02   -2.07659e+02   -1.24205e+02    4.37341e-06


DD  step 53104999  vol min/aver 0.707  load imb.: force  3.8%  pme mesh/force 0.576
           Step           Time
       53105000   106210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69224e+03    2.40651e+04    1.67119e+04    1.43288e+03   -4.13482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13340e+03    1.40873e+05    4.74412e+05   -2.77070e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92217e+04   -2.87003e+06    5.66990e+05   -2.30304e+06    4.91749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.07827e+02    6.06873e+01    4.35441e-06


DD  step 53109999  vol min/aver 0.715  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       53110000   106220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63799e+03    2.40426e+04    1.63105e+04    1.45560e+03   -4.14981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20226e+03    1.41325e+05    4.72973e+05   -2.77300e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93849e+04   -2.87068e+06    5.64029e+05   -2.30665e+06    4.91814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09175e+02   -2.08172e+02    4.07640e+01    4.43604e-06

Writing checkpoint, step 53114950 at Mon Sep 11 17:31:54 2023



DD  step 53114999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       53115000   106230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33182e+03    2.35612e+04    1.63977e+04    1.45777e+03   -4.23755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19821e+03    1.41616e+05    4.73198e+05   -2.77270e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93979e+04   -2.87226e+06    5.63904e+05   -2.30835e+06    4.91875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09107e+02   -2.08127e+02    1.46685e+01    4.28790e-06


DD  step 53119999  vol min/aver 0.699  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       53120000   106240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59454e+03    2.38028e+04    1.64811e+04    1.51820e+03   -4.16159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30433e+03    1.41273e+05    4.72336e+05   -2.77422e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94231e+04   -2.87198e+06    5.64970e+05   -2.30701e+06    4.91943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.08355e+02    1.19843e+01    4.24472e-06


DD  step 53124999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       53125000   106250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77565e+03    2.39349e+04    1.64152e+04    1.33164e+03   -4.18779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17333e+03    1.41323e+05    4.73405e+05   -2.77205e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96234e+04   -2.86881e+06    5.64725e+05   -2.30409e+06    4.92011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.08029e+02   -7.16629e+00    4.38796e-06


DD  step 53129999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       53130000   106260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41523e+03    2.35987e+04    1.64498e+04    1.45381e+03   -4.19589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11851e+03    1.42048e+05    4.69403e+05   -2.77577e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93464e+04   -2.87141e+06    5.62264e+05   -2.30915e+06    4.92073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08208e+02   -2.08587e+02   -1.04128e+02    4.30700e-06


DD  step 53134999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       53135000   106270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33393e+03    2.41659e+04    1.63970e+04    1.42900e+03   -4.11830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15622e+03    1.41449e+05    4.72264e+05   -2.77001e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96127e+04   -2.87114e+06    5.64106e+05   -2.30704e+06    4.92145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09218e+02   -2.07724e+02   -1.95130e+01    4.25288e-06


DD  step 53139999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       53140000   106280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39479e+03    2.36353e+04    1.65685e+04    1.44466e+03   -4.09900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19213e+03    1.41737e+05    4.73939e+05   -2.77133e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93092e+04   -2.86790e+06    5.66047e+05   -2.30186e+06    4.92208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07921e+02    7.47990e+01    4.38727e-06


DD  step 53144999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       53145000   106290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52089e+03    2.37250e+04    1.65506e+04    1.41311e+03   -4.21130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20864e+03    1.42036e+05    4.70865e+05   -2.76654e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93485e+04   -2.87100e+06    5.67411e+05   -2.30359e+06    4.92276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11029e+02   -2.07204e+02   -4.78146e+01    4.34821e-06


DD  step 53149999  vol min/aver 0.665  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       53150000   106300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65525e+03    2.38188e+04    1.64922e+04    1.43912e+03   -4.25290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22752e+03    1.41646e+05    4.76030e+05   -2.77364e+04   -3.53545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92028e+04   -2.87293e+06    5.67344e+05   -2.30558e+06    4.92346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10992e+02   -2.08267e+02    8.55952e+01    4.36246e-06


DD  step 53154999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       53155000   106310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58351e+03    2.33455e+04    1.66132e+04    1.39559e+03   -4.11728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19815e+03    1.41704e+05    4.74468e+05   -2.76901e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94212e+04   -2.87208e+06    5.66084e+05   -2.30600e+06    4.92413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.07574e+02   -1.96638e+01    4.29225e-06


DD  step 53159999  vol min/aver 0.645  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       53160000   106320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40124e+03    2.40730e+04    1.66271e+04    1.55918e+03   -4.18167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30720e+03    1.41587e+05    4.73480e+05   -2.76497e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94043e+04   -2.86986e+06    5.66276e+05   -2.30358e+06    4.92483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.06969e+02    2.30748e+01    4.36906e-06


DD  step 53164999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       53165000   106330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25524e+03    2.33293e+04    1.66003e+04    1.39020e+03   -4.26913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37358e+03    1.41716e+05    4.72282e+05   -2.77308e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94793e+04   -2.87183e+06    5.64463e+05   -2.30736e+06    4.92550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.08184e+02    4.45002e+01    4.26388e-06


DD  step 53169999  vol min/aver 0.652  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       53170000   106340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50070e+03    2.37346e+04    1.67320e+04    1.40144e+03   -4.24472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32842e+03    1.41604e+05    4.76634e+05   -2.76938e+04   -3.53333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95997e+04   -2.86973e+06    5.65148e+05   -2.30459e+06    4.92617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.07629e+02    1.18214e+02    4.25179e-06


DD  step 53174999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       53175000   106350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54917e+03    2.36495e+04    1.65390e+04    1.54622e+03   -4.23766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23131e+03    1.41339e+05    4.77557e+05   -2.76764e+04   -3.53605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93272e+04   -2.87223e+06    5.65220e+05   -2.30701e+06    4.92683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.07368e+02    6.90832e+01    4.32293e-06


DD  step 53179999  vol min/aver 0.658  load imb.: force  3.7%  pme mesh/force 0.598
           Step           Time
       53180000   106360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71812e+03    2.41802e+04    1.65574e+04    1.57206e+03   -4.20399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23484e+03    1.41054e+05    4.72085e+05   -2.76889e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94843e+04   -2.86924e+06    5.68176e+05   -2.30106e+06    4.92746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11448e+02   -2.07556e+02   -1.12305e+00    4.42461e-06


DD  step 53184999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       53185000   106370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43022e+03    2.36823e+04    1.65915e+04    1.51636e+03   -4.08727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37027e+03    1.40565e+05    4.71103e+05   -2.76757e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94522e+04   -2.87094e+06    5.65428e+05   -2.30551e+06    4.92808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.07358e+02   -3.56137e+01    4.39925e-06


DD  step 53189999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       53190000   106380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29725e+03    2.38811e+04    1.65038e+04    1.51457e+03   -4.19575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27736e+03    1.41356e+05    4.75232e+05   -2.77159e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96060e+04   -2.87144e+06    5.65517e+05   -2.30592e+06    4.92875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.07960e+02    9.59669e+01    4.28718e-06


DD  step 53194999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       53195000   106390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70326e+03    2.40506e+04    1.66901e+04    1.45531e+03   -4.18226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32593e+03    1.41243e+05    4.73160e+05   -2.77370e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94433e+04   -2.86911e+06    5.65907e+05   -2.30320e+06    4.92943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.08277e+02    6.27142e+01    4.32321e-06


DD  step 53199999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       53200000   106400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39145e+03    2.38408e+04    1.67465e+04    1.33873e+03   -4.13791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34680e+03    1.41389e+05    4.72614e+05   -2.77453e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92364e+04   -2.87177e+06    5.66846e+05   -2.30492e+06    4.93011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.08401e+02   -2.82140e+00    4.41854e-06


DD  step 53204999  vol min/aver 0.653  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       53205000   106410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40503e+03    2.36904e+04    1.65453e+04    1.44218e+03   -4.17347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30318e+03    1.41300e+05    4.70039e+05   -2.77055e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94599e+04   -2.87288e+06    5.65227e+05   -2.30765e+06    4.93075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.07804e+02   -9.46598e+01    4.50258e-06


DD  step 53209999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       53210000   106420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39034e+03    2.36680e+04    1.67812e+04    1.42344e+03   -4.16825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24486e+03    1.41347e+05    4.70244e+05   -2.77355e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97803e+04   -2.86995e+06    5.66573e+05   -2.30337e+06    4.93143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.08255e+02   -8.40399e+00    4.48064e-06


DD  step 53214999  vol min/aver 0.640  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       53215000   106430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52765e+03    2.39258e+04    1.66153e+04    1.41307e+03   -4.18058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14049e+03    1.41207e+05    4.74584e+05   -2.77314e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94267e+04   -2.87250e+06    5.66243e+05   -2.30625e+06    4.93214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.08193e+02    2.64214e+01    4.51786e-06


DD  step 53219999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       53220000   106440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75014e+03    2.37274e+04    1.65987e+04    1.42643e+03   -4.15595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18105e+03    1.41325e+05    4.72014e+05   -2.76860e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94518e+04   -2.87148e+06    5.64478e+05   -2.30700e+06    4.93281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.07512e+02   -6.71529e+01    4.39313e-06


DD  step 53224999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       53225000   106450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40003e+03    2.38993e+04    1.63744e+04    1.49785e+03   -4.17830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29662e+03    1.41132e+05    4.71497e+05   -2.77443e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93779e+04   -2.87218e+06    5.65156e+05   -2.30702e+06    4.93347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.08386e+02   -8.45406e+00    4.43045e-06


DD  step 53229999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       53230000   106460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44064e+03    2.40722e+04    1.65333e+04    1.41691e+03   -4.10601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26016e+03    1.41335e+05    4.71885e+05   -2.77099e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94363e+04   -2.87040e+06    5.64551e+05   -2.30584e+06    4.93417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.07870e+02   -2.13413e+01    4.32801e-06


DD  step 53234999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       53235000   106470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34065e+03    2.37476e+04    1.64639e+04    1.41293e+03   -4.00795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18075e+03    1.41411e+05    4.74301e+05   -2.77379e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93576e+04   -2.87064e+06    5.65414e+05   -2.30523e+06    4.93481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.08290e+02    5.13410e+01    4.40547e-06


DD  step 53239999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       53240000   106480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50148e+03    2.40084e+04    1.66188e+04    1.42057e+03   -4.17944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29411e+03    1.40798e+05    4.72759e+05   -2.77359e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94568e+04   -2.87271e+06    5.64589e+05   -2.30812e+06    4.93548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.08261e+02   -1.62227e+01    4.37425e-06

Writing checkpoint, step 53244750 at Mon Sep 11 17:46:54 2023



DD  step 53244999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       53245000   106490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66239e+03    2.42489e+04    1.68080e+04    1.38979e+03   -4.09716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30891e+03    1.41360e+05    4.70688e+05   -2.77427e+04   -3.52629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97439e+04   -2.86792e+06    5.67780e+05   -2.30014e+06    4.93620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11232e+02   -2.08362e+02    1.04881e+01    4.35292e-06


DD  step 53249999  vol min/aver 0.656  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       53250000   106500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27945e+03    2.43333e+04    1.67009e+04    1.50158e+03   -4.22495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15912e+03    1.40841e+05    4.74826e+05   -2.76814e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95530e+04   -2.86989e+06    5.64770e+05   -2.30512e+06    4.93682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.07444e+02    2.88456e+01    4.40132e-06


DD  step 53254999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       53255000   106510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56150e+03    2.36507e+04    1.66757e+04    1.38964e+03   -4.31290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31328e+03    1.41713e+05    4.72555e+05   -2.77110e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95063e+04   -2.86818e+06    5.61697e+05   -2.30648e+06    4.93747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07897e+02   -2.07887e+02    2.78125e+01    4.38319e-06


DD  step 53259999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       53260000   106520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25644e+03    2.38047e+04    1.66774e+04    1.56447e+03   -4.22502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25823e+03    1.41574e+05    4.70265e+05   -2.76797e+04   -3.52467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.86777e+06    5.65176e+05   -2.30259e+06    4.93814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07418e+02   -2.63411e+01    4.42690e-06


DD  step 53264999  vol min/aver 0.675  load imb.: force  3.4%  pme mesh/force 0.554
           Step           Time
       53265000   106530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52971e+03    2.36285e+04    1.66234e+04    1.36413e+03   -4.20891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27644e+03    1.42196e+05    4.75206e+05   -2.77286e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96359e+04   -2.86990e+06    5.66291e+05   -2.30361e+06    4.93880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.08151e+02    9.73090e+01    4.49665e-06


DD  step 53269999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       53270000   106540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43620e+03    2.36923e+04    1.67532e+04    1.52767e+03   -4.16647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35663e+03    1.41887e+05    4.71016e+05   -2.76739e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94682e+04   -2.87038e+06    5.63787e+05   -2.30659e+06    4.93950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.07332e+02   -7.39956e+01    4.40047e-06


DD  step 53274999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       53275000   106550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60279e+03    2.37921e+04    1.66067e+04    1.32860e+03   -4.24680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22088e+03    1.41481e+05    4.70798e+05   -2.76819e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97305e+04   -2.87115e+06    5.65176e+05   -2.30597e+06    4.94008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07451e+02   -8.69403e+01    4.49642e-06


DD  step 53279999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       53280000   106560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56800e+03    2.36380e+04    1.66274e+04    1.44004e+03   -4.18774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25289e+03    1.41301e+05    4.73735e+05   -2.76911e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96833e+04   -2.86931e+06    5.65809e+05   -2.30350e+06    4.94076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.07589e+02    2.64774e+01    4.61304e-06


DD  step 53284999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       53285000   106570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50506e+03    2.39740e+04    1.65600e+04    1.42261e+03   -4.16088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30899e+03    1.40914e+05    4.71517e+05   -2.76872e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93686e+04   -2.87106e+06    5.66325e+05   -2.30473e+06    4.94144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.07530e+02   -3.22833e+01    4.45121e-06


DD  step 53289999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       53290000   106580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43507e+03    2.37096e+04    1.65294e+04    1.46931e+03   -4.23434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38640e+03    1.40840e+05    4.74201e+05   -2.77362e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95459e+04   -2.87159e+06    5.65085e+05   -2.30650e+06    4.94208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.08265e+02    6.48867e+01    4.53299e-06


DD  step 53294999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       53295000   106590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45276e+03    2.42010e+04    1.65106e+04    1.41731e+03   -4.15876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48167e+03    1.41265e+05    4.71635e+05   -2.76665e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94552e+04   -2.86949e+06    5.63546e+05   -2.30595e+06    4.94280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.07220e+02   -3.00123e+01    4.42344e-06


DD  step 53299999  vol min/aver 0.663  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       53300000   106600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51415e+03    2.45293e+04    1.68541e+04    1.43141e+03   -4.26863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19135e+03    1.40893e+05    4.71467e+05   -2.77266e+04   -3.52629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93109e+04   -2.86809e+06    5.65673e+05   -2.30242e+06    4.94346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.08121e+02   -3.67209e+01    4.44426e-06


DD  step 53304999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       53305000   106610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37461e+03    2.43019e+04    1.65323e+04    1.51212e+03   -4.23124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35785e+03    1.41300e+05    4.72476e+05   -2.77308e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.86892e+06    5.66798e+05   -2.30213e+06    4.94411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.08183e+02    6.61335e+01    4.39019e-06


DD  step 53309999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       53310000   106620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40050e+03    2.37338e+04    1.68246e+04    1.39090e+03   -4.33634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25759e+03    1.41133e+05    4.72219e+05   -2.76945e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94446e+04   -2.87053e+06    5.64646e+05   -2.30589e+06    4.94477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.07640e+02    4.22989e-01    4.46011e-06


DD  step 53314999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       53315000   106630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39957e+03    2.39083e+04    1.65751e+04    1.49468e+03   -4.16467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27935e+03    1.41160e+05    4.75705e+05   -2.77423e+04   -3.53449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94093e+04   -2.87247e+06    5.65385e+05   -2.30708e+06    4.94544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.08357e+02    9.42153e+01    4.47100e-06


DD  step 53319999  vol min/aver 0.649  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       53320000   106640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43119e+03    2.37855e+04    1.66798e+04    1.54905e+03   -4.14326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33976e+03    1.41312e+05    4.72088e+05   -2.77069e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92991e+04   -2.87008e+06    5.65919e+05   -2.30416e+06    4.94606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.07826e+02    2.06439e+01    4.41168e-06


DD  step 53324999  vol min/aver 0.617  load imb.: force  4.1%  pme mesh/force 0.579
           Step           Time
       53325000   106650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53317e+03    2.37334e+04    1.65708e+04    1.43596e+03   -4.19554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25680e+03    1.41316e+05    4.72063e+05   -2.76966e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94426e+04   -2.86824e+06    5.64635e+05   -2.30361e+06    4.94672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.07671e+02   -1.13657e+01    4.54845e-06


DD  step 53329999  vol min/aver 0.622  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       53330000   106660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43536e+03    2.40622e+04    1.67729e+04    1.35585e+03   -4.34281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20041e+03    1.41066e+05    4.75482e+05   -2.77060e+04   -3.53307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98807e+04   -2.87086e+06    5.66486e+05   -2.30438e+06    4.94742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.07812e+02    1.76055e+01    4.46677e-06


DD  step 53334999  vol min/aver 0.612  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       53335000   106670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39092e+03    2.42161e+04    1.64904e+04    1.28523e+03   -4.20587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28425e+03    1.41293e+05    4.73795e+05   -2.76845e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96392e+04   -2.86707e+06    5.66410e+05   -2.30066e+06    4.94807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.07489e+02    9.05223e+01    4.52130e-06


DD  step 53339999  vol min/aver 0.632  load imb.: force  2.6%  pme mesh/force 0.588
           Step           Time
       53340000   106680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57514e+03    2.40007e+04    1.67217e+04    1.34066e+03   -4.25356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18570e+03    1.41084e+05    4.73494e+05   -2.77199e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95976e+04   -2.87116e+06    5.65252e+05   -2.30590e+06    4.94876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.08021e+02   -1.48734e+01    4.46108e-06


DD  step 53344999  vol min/aver 0.623  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       53345000   106690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51707e+03    2.42421e+04    1.65754e+04    1.35753e+03   -4.23022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27231e+03    1.41475e+05    4.70739e+05   -2.76962e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98215e+04   -2.86635e+06    5.66527e+05   -2.29982e+06    4.94945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.07666e+02    1.35899e+01    4.44575e-06


DD  step 53349999  vol min/aver 0.651  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       53350000   106700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69816e+03    2.38427e+04    1.64204e+04    1.45755e+03   -4.28526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27075e+03    1.41064e+05    4.73477e+05   -2.77229e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95515e+04   -2.87072e+06    5.65662e+05   -2.30506e+06    4.95009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.08065e+02    4.81739e+01    4.58574e-06


DD  step 53354999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       53355000   106710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48002e+03    2.42120e+04    1.66532e+04    1.43863e+03   -4.18799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14917e+03    1.40964e+05    4.72200e+05   -2.76984e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94959e+04   -2.86873e+06    5.63453e+05   -2.30527e+06    4.95079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08859e+02   -2.07698e+02   -2.72434e+01    4.44175e-06


DD  step 53359999  vol min/aver 0.632  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       53360000   106720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29481e+03    2.38325e+04    1.65512e+04    1.36962e+03   -4.15623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26430e+03    1.40926e+05    4.75332e+05   -2.77419e+04   -3.53372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95022e+04   -2.87254e+06    5.63900e+05   -2.30864e+06    4.95143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09105e+02   -2.08351e+02    7.98884e+01    4.36977e-06


DD  step 53364999  vol min/aver 0.627  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       53365000   106730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84631e+03    2.41914e+04    1.65051e+04    1.48707e+03   -4.14408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08034e+03    1.40643e+05    4.72086e+05   -2.76828e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93804e+04   -2.86900e+06    5.64221e+05   -2.30478e+06    4.95216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.07465e+02   -2.24123e+01    4.43214e-06


DD  step 53369999  vol min/aver 0.665  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       53370000   106740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13325e+03    2.34917e+04    1.64941e+04    1.35268e+03   -4.10060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24139e+03    1.41969e+05    4.75298e+05   -2.76810e+04   -3.53514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94731e+04   -2.87347e+06    5.64144e+05   -2.30932e+06    4.95272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.07438e+02    1.08826e+01    4.42048e-06

Writing checkpoint, step 53374300 at Mon Sep 11 18:01:54 2023



DD  step 53374999  vol min/aver 0.656  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       53375000   106750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84646e+03    2.38640e+04    1.65987e+04    1.36833e+03   -4.06939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26504e+03    1.41452e+05    4.74553e+05   -2.77400e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94068e+04   -2.87082e+06    5.66296e+05   -2.30453e+06    4.95342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.08321e+02    5.89476e+01    4.45901e-06


DD  step 53379999  vol min/aver 0.634  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       53380000   106760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36045e+03    2.40640e+04    1.65556e+04    1.44199e+03   -4.14970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29785e+03    1.41865e+05    4.71051e+05   -2.77356e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94100e+04   -2.87220e+06    5.67268e+05   -2.30493e+06    4.95405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10951e+02   -2.08255e+02   -3.24223e+01    4.37085e-06


DD  step 53384999  vol min/aver 0.640  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       53385000   106770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54682e+03    2.38274e+04    1.64400e+04    1.44788e+03   -4.16298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26846e+03    1.41254e+05    4.70346e+05   -2.77233e+04   -3.52624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93400e+04   -2.86966e+06    5.65769e+05   -2.30389e+06    4.95474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.08072e+02   -4.01812e+01    4.64985e-06


DD  step 53389999  vol min/aver 0.631  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       53390000   106780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62473e+03    2.44587e+04    1.64829e+04    1.39065e+03   -4.21537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23953e+03    1.40950e+05    4.72843e+05   -2.76814e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97498e+04   -2.86754e+06    5.66605e+05   -2.30094e+06    4.95537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.07443e+02    3.26493e+01    4.46905e-06


DD  step 53394999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       53395000   106790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57525e+03    2.40028e+04    1.64347e+04    1.42301e+03   -4.25007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29034e+03    1.41033e+05    4.70475e+05   -2.76428e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92387e+04   -2.87114e+06    5.66592e+05   -2.30455e+06    4.95601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.06867e+02   -4.70292e+01    4.40422e-06


DD  step 53399999  vol min/aver 0.614  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       53400000   106800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63420e+03    2.42252e+04    1.65950e+04    1.51616e+03   -4.33366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38392e+03    1.41012e+05    4.73552e+05   -2.77024e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97396e+04   -2.86961e+06    5.65324e+05   -2.30429e+06    4.95675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.07758e+02    1.60545e+01    4.51293e-06


DD  step 53404999  vol min/aver 0.629  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       53405000   106810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60239e+03    2.40069e+04    1.64350e+04    1.41503e+03   -4.32965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33324e+03    1.41880e+05    4.69796e+05   -2.76488e+04   -3.52473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94138e+04   -2.86782e+06    5.68242e+05   -2.29958e+06    4.95735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11485e+02   -2.06956e+02   -4.99270e+01    4.53055e-06


DD  step 53409999  vol min/aver 0.632  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       53410000   106820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67095e+03    2.42050e+04    1.66980e+04    1.45511e+03   -4.27747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20666e+03    1.40660e+05    4.68720e+05   -2.77046e+04   -3.52173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92896e+04   -2.86681e+06    5.65235e+05   -2.30157e+06    4.95806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.07792e+02   -4.23472e+01    4.41489e-06


DD  step 53414999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       53415000   106830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47166e+03    2.41595e+04    1.67705e+04    1.48121e+03   -4.22346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11575e+03    1.40860e+05    4.74156e+05   -2.77114e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94985e+04   -2.86974e+06    5.64852e+05   -2.30489e+06    4.95872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.07893e+02    2.03368e+01    4.52598e-06


DD  step 53419999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       53420000   106840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39849e+03    2.40968e+04    1.66149e+04    1.37140e+03   -4.20969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39113e+03    1.41798e+05    4.76193e+05   -2.77606e+04   -3.53430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93113e+04   -2.87109e+06    5.65416e+05   -2.30568e+06    4.95943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.08631e+02    1.25000e+02    4.46168e-06


DD  step 53424999  vol min/aver 0.645  load imb.: force  2.9%  pme mesh/force 0.548
           Step           Time
       53425000   106850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27672e+03    2.40356e+04    1.67556e+04    1.49049e+03   -4.18587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15601e+03    1.41486e+05    4.73431e+05   -2.77554e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93692e+04   -2.87359e+06    5.65820e+05   -2.30777e+06    4.96003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.08553e+02    1.12456e+01    4.42994e-06


DD  step 53429999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.557
           Step           Time
       53430000   106860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24071e+03    2.37573e+04    1.66782e+04    1.37751e+03   -4.27002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22321e+03    1.41634e+05    4.71188e+05   -2.77484e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93981e+04   -2.86782e+06    5.66400e+05   -2.30142e+06    4.96066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.08448e+02    3.29048e+01    4.57018e-06


DD  step 53434999  vol min/aver 0.608  load imb.: force  4.1%  pme mesh/force 0.586
           Step           Time
       53435000   106870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26457e+03    2.37246e+04    1.67294e+04    1.43169e+03   -4.22140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40563e+03    1.40988e+05    4.73330e+05   -2.77044e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96636e+04   -2.87119e+06    5.64948e+05   -2.30624e+06    4.96136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07789e+02    3.63411e+01    4.41389e-06


DD  step 53439999  vol min/aver 0.629  load imb.: force  1.7%  pme mesh/force 0.554
           Step           Time
       53440000   106880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35597e+03    2.44271e+04    1.65789e+04    1.47506e+03   -4.21003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07561e+03    1.41147e+05    4.73891e+05   -2.77550e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93914e+04   -2.87060e+06    5.67230e+05   -2.30337e+06    4.96200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.08546e+02    7.51598e+01    4.49696e-06


DD  step 53444999  vol min/aver 0.635  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       53445000   106890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07789e+03    2.41628e+04    1.66635e+04    1.45301e+03   -4.24828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26785e+03    1.41469e+05    4.73174e+05   -2.77499e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94379e+04   -2.86887e+06    5.67376e+05   -2.30149e+06    4.96269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11010e+02   -2.08470e+02    1.03637e+02    4.63179e-06


DD  step 53449999  vol min/aver 0.648  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       53450000   106900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59563e+03    2.38983e+04    1.67491e+04    1.52776e+03   -4.29866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29613e+03    1.40838e+05    4.69459e+05   -2.77018e+04   -3.52425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95517e+04   -2.86833e+06    5.65810e+05   -2.30252e+06    4.96336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.07749e+02   -4.68539e+01    4.52126e-06


DD  step 53454999  vol min/aver 0.646  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       53455000   106910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58535e+03    2.40172e+04    1.67547e+04    1.46528e+03   -4.27511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19237e+03    1.41167e+05    4.72734e+05   -2.77041e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92759e+04   -2.86769e+06    5.65850e+05   -2.30184e+06    4.96402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.07784e+02    1.11206e-01    4.62811e-06


DD  step 53459999  vol min/aver 0.646  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       53460000   106920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61094e+03    2.39990e+04    1.64604e+04    1.44377e+03   -4.08129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30805e+03    1.40885e+05    4.73873e+05   -2.77318e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91982e+04   -2.87143e+06    5.66942e+05   -2.30449e+06    4.96466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10772e+02   -2.08199e+02    1.95979e+01    4.61213e-06


DD  step 53464999  vol min/aver 0.650  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       53465000   106930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69632e+03    2.40863e+04    1.66695e+04    1.34994e+03   -4.19470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13494e+03    1.40741e+05    4.74497e+05   -2.77328e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93863e+04   -2.87277e+06    5.67221e+05   -2.30555e+06    4.96538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.08215e+02    1.23322e+01    4.46859e-06


DD  step 53469999  vol min/aver 0.652  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       53470000   106940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66859e+03    2.39403e+04    1.67183e+04    1.51935e+03   -4.17222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29153e+03    1.41078e+05    4.74119e+05   -2.77286e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92754e+04   -2.87147e+06    5.67465e+05   -2.30400e+06    4.96604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11059e+02   -2.08151e+02    6.02209e+00    4.48399e-06


DD  step 53474999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       53475000   106950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22377e+03    2.35466e+04    1.65881e+04    1.46184e+03   -4.34106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33853e+03    1.41513e+05    4.73452e+05   -2.77395e+04   -3.53315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94507e+04   -2.87366e+06    5.63766e+05   -2.30989e+06    4.96671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09031e+02   -2.08314e+02    1.49852e+01    4.53494e-06


DD  step 53479999  vol min/aver 0.631  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       53480000   106960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50805e+03    2.43319e+04    1.65439e+04    1.43158e+03   -4.20026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28551e+03    1.41085e+05    4.73278e+05   -2.77971e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97081e+04   -2.87017e+06    5.66671e+05   -2.30350e+06    4.96734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.09180e+02    6.87166e+01    4.44268e-06


DD  step 53484999  vol min/aver 0.621  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       53485000   106970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76676e+03    2.41398e+04    1.66451e+04    1.47310e+03   -4.25697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29907e+03    1.40597e+05    4.74743e+05   -2.77124e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96476e+04   -2.86894e+06    5.64163e+05   -2.30477e+06    4.96806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09249e+02   -2.07908e+02    5.86985e+01    4.40926e-06


DD  step 53489999  vol min/aver 0.638  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       53490000   106980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26709e+03    2.37424e+04    1.67201e+04    1.35082e+03   -4.34343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31974e+03    1.41069e+05    4.73702e+05   -2.77202e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96223e+04   -2.87346e+06    5.62724e+05   -2.31074e+06    4.96872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08460e+02   -2.08026e+02   -1.70082e+01    4.52172e-06


DD  step 53494999  vol min/aver 0.633  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       53495000   106990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43570e+03    2.35051e+04    1.64529e+04    1.45601e+03   -4.16517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36016e+03    1.41146e+05    4.71927e+05   -2.77019e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95115e+04   -2.86962e+06    5.64951e+05   -2.30466e+06    4.96934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.07751e+02    1.74018e+01    4.55470e-06


DD  step 53499999  vol min/aver 0.633  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       53500000   107000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29238e+03    2.38581e+04    1.66651e+04    1.44359e+03   -4.19013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21895e+03    1.41176e+05    4.70666e+05   -2.76968e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96717e+04   -2.86977e+06    5.67956e+05   -2.30181e+06    4.96994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11328e+02   -2.07674e+02   -1.04077e+01    4.57139e-06

Writing checkpoint, step 53503850 at Mon Sep 11 18:16:54 2023



DD  step 53504999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       53505000   107010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52422e+03    2.41263e+04    1.65538e+04    1.43207e+03   -4.29555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17314e+03    1.41094e+05    4.75474e+05   -2.76732e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94160e+04   -2.87164e+06    5.65831e+05   -2.30581e+06    4.97066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07321e+02   -2.17340e+01    4.54547e-06


DD  step 53509999  vol min/aver 0.643  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       53510000   107020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28810e+03    2.38359e+04    1.65133e+04    1.46709e+03   -4.16726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24989e+03    1.41386e+05    4.71572e+05   -2.77328e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95209e+04   -2.86880e+06    5.64642e+05   -2.30416e+06    4.97126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.08214e+02   -8.45653e+00    4.52301e-06


DD  step 53514999  vol min/aver 0.635  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       53515000   107030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31416e+03    2.37603e+04    1.67205e+04    1.36580e+03   -4.27273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31499e+03    1.41495e+05    4.71379e+05   -2.77342e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93525e+04   -2.87284e+06    5.66115e+05   -2.30673e+06    4.97195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.08235e+02    1.94573e+01    4.61675e-06


DD  step 53519999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       53520000   107040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41445e+03    2.43469e+04    1.65914e+04    1.42270e+03   -4.29795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15724e+03    1.40763e+05    4.71161e+05   -2.77196e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94238e+04   -2.87069e+06    5.65916e+05   -2.30478e+06    4.97261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.08016e+02   -3.82631e+01    4.52609e-06


DD  step 53524999  vol min/aver 0.643  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       53525000   107050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52944e+03    2.38570e+04    1.63527e+04    1.39129e+03   -4.21666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25799e+03    1.41101e+05    4.74900e+05   -2.77493e+04   -3.53334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96308e+04   -2.87229e+06    5.63944e+05   -2.30834e+06    4.97327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09129e+02   -2.08462e+02    3.34252e+01    4.51884e-06


DD  step 53529999  vol min/aver 0.645  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       53530000   107060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40331e+03    2.40054e+04    1.64178e+04    1.41529e+03   -4.18757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32686e+03    1.41076e+05    4.74375e+05   -2.77238e+04   -3.53458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93089e+04   -2.87416e+06    5.64358e+05   -2.30980e+06    4.97394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.08078e+02    4.81832e+01    4.52979e-06


DD  step 53534999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       53535000   107070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47473e+03    2.38950e+04    1.67216e+04    1.42207e+03   -4.22797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37271e+03    1.41326e+05    4.71726e+05   -2.77053e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94886e+04   -2.86840e+06    5.64946e+05   -2.30346e+06    4.97460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.07802e+02   -3.95952e+00    4.56479e-06


DD  step 53539999  vol min/aver 0.648  load imb.: force  4.2%  pme mesh/force 0.578
           Step           Time
       53540000   107080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58742e+03    2.40220e+04    1.65748e+04    1.34958e+03   -4.14028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24283e+03    1.41118e+05    4.72471e+05   -2.77156e+04   -3.52570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95398e+04   -2.86665e+06    5.65545e+05   -2.30110e+06    4.97525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.07956e+02    5.22621e+00    4.39331e-06


DD  step 53544999  vol min/aver 0.649  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       53545000   107090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60087e+03    2.42584e+04    1.65990e+04    1.40491e+03   -4.23671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10866e+03    1.40706e+05    4.73837e+05   -2.77210e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95795e+04   -2.87043e+06    5.65836e+05   -2.30460e+06    4.97595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.08036e+02    2.66727e+01    4.46361e-06


DD  step 53549999  vol min/aver 0.651  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       53550000   107100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58595e+03    2.36678e+04    1.68394e+04    1.47010e+03   -4.29872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11629e+03    1.41252e+05    4.71727e+05   -2.78143e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93226e+04   -2.87350e+06    5.65082e+05   -2.30841e+06    4.97659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.09438e+02   -1.57980e+01    4.48282e-06


DD  step 53554999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       53555000   107110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33185e+03    2.42042e+04    1.65971e+04    1.45293e+03   -4.28346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39437e+03    1.41033e+05    4.73765e+05   -2.77336e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94759e+04   -2.86784e+06    5.63663e+05   -2.30418e+06    4.97729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08975e+02   -2.08226e+02    1.33496e+02    4.56783e-06


DD  step 53559999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       53560000   107120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76051e+03    2.36346e+04    1.65773e+04    1.41743e+03   -4.33633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20738e+03    1.40964e+05    4.75231e+05   -2.77287e+04   -3.53651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92080e+04   -2.87558e+06    5.65995e+05   -2.30958e+06    4.97788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.08152e+02   -2.56230e+01    4.47988e-06


DD  step 53564999  vol min/aver 0.653  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       53565000   107130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39586e+03    2.37122e+04    1.67893e+04    1.45171e+03   -4.13197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14874e+03    1.41475e+05    4.75993e+05   -2.77554e+04   -3.53557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92505e+04   -2.87324e+06    5.65959e+05   -2.30728e+06    4.97857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.08553e+02    6.73667e+01    4.50937e-06


DD  step 53569999  vol min/aver 0.639  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       53570000   107140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60081e+03    2.37230e+04    1.65875e+04    1.43118e+03   -4.22777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23120e+03    1.41058e+05    4.71340e+05   -2.77016e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93250e+04   -2.87041e+06    5.63594e+05   -2.30681e+06    4.97925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08937e+02   -2.07745e+02   -5.12683e+01    4.48270e-06


DD  step 53574999  vol min/aver 0.652  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       53575000   107150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49119e+03    2.41205e+04    1.64374e+04    1.39615e+03   -4.26321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24583e+03    1.41114e+05    4.69590e+05   -2.77034e+04   -3.52366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94499e+04   -2.86778e+06    5.63365e+05   -2.30441e+06    4.97990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08812e+02   -2.07773e+02   -4.79706e+01    4.50934e-06


DD  step 53579999  vol min/aver 0.645  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       53580000   107160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51609e+03    2.37146e+04    1.66780e+04    1.45916e+03   -4.04214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26757e+03    1.41436e+05    4.74765e+05   -2.77426e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96487e+04   -2.87058e+06    5.65438e+05   -2.30514e+06    4.98053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.08361e+02    5.46557e+01    4.49019e-06


DD  step 53584999  vol min/aver 0.621  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       53585000   107170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19935e+03    2.42010e+04    1.65712e+04    1.36209e+03   -4.18304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21329e+03    1.41213e+05    4.77081e+05   -2.77246e+04   -3.53313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92145e+04   -2.86998e+06    5.64207e+05   -2.30577e+06    4.98119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.08091e+02    1.43907e+02    4.56811e-06


DD  step 53589999  vol min/aver 0.618  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       53590000   107180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34000e+03    2.40537e+04    1.65664e+04    1.42947e+03   -4.16874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27525e+03    1.41317e+05    4.72719e+05   -2.76922e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95210e+04   -2.87058e+06    5.66339e+05   -2.30424e+06    4.98186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.07606e+02    1.83210e+01    4.51221e-06


DD  step 53594999  vol min/aver 0.606  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       53595000   107190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67317e+03    2.34449e+04    1.66589e+04    1.41045e+03   -4.16841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21791e+03    1.41256e+05    4.73050e+05   -2.77103e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.87192e+06    5.65896e+05   -2.30603e+06    4.98254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.07877e+02   -2.72398e+01    4.34102e-06


DD  step 53599999  vol min/aver 0.622  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       53600000   107200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45884e+03    2.42426e+04    1.67252e+04    1.35998e+03   -4.23668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33165e+03    1.41036e+05    4.71754e+05   -2.77165e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93636e+04   -2.87048e+06    5.66367e+05   -2.30412e+06    4.98315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.07969e+02    4.30790e+01    4.54494e-06


DD  step 53604999  vol min/aver 0.624  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       53605000   107210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49287e+03    2.36137e+04    1.65176e+04    1.48190e+03   -4.22408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34569e+03    1.41055e+05    4.74993e+05   -2.77595e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93827e+04   -2.87149e+06    5.66063e+05   -2.30543e+06    4.98380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.08614e+02    6.55433e+01    4.41907e-06


DD  step 53609999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       53610000   107220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55871e+03    2.36331e+04    1.65354e+04    1.49633e+03   -4.17702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14441e+03    1.41146e+05    4.70313e+05   -2.77369e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95287e+04   -2.87290e+06    5.63891e+05   -2.30901e+06    4.98446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.08276e+02   -6.49167e+01    4.50780e-06


DD  step 53614999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       53615000   107230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60527e+03    2.40425e+04    1.65985e+04    1.35970e+03   -4.27248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20643e+03    1.41567e+05    4.77497e+05   -2.77373e+04   -3.53824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95908e+04   -2.87379e+06    5.66389e+05   -2.30740e+06    4.98513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.08282e+02    7.33660e+01    4.41274e-06


DD  step 53619999  vol min/aver 0.624  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       53620000   107240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43364e+03    2.35343e+04    1.67150e+04    1.33541e+03   -4.32174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19917e+03    1.41180e+05    4.73805e+05   -2.77548e+04   -3.53489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93701e+04   -2.87539e+06    5.62066e+05   -2.31333e+06    4.98576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08099e+02   -2.08543e+02    4.66812e+01    4.45192e-06


DD  step 53624999  vol min/aver 0.627  load imb.: force  4.3%  pme mesh/force 0.578
           Step           Time
       53625000   107250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12192e+03    2.41021e+04    1.65849e+04    1.38917e+03   -4.34723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36229e+03    1.41314e+05    4.73719e+05   -2.77354e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95907e+04   -2.87063e+06    5.65624e+05   -2.30501e+06    4.98649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08253e+02    6.03990e+01    4.49891e-06


DD  step 53629999  vol min/aver 0.632  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       53630000   107260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51513e+03    2.40958e+04    1.66640e+04    1.40444e+03   -4.28826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28357e+03    1.40642e+05    4.71529e+05   -2.77291e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93672e+04   -2.86971e+06    5.67313e+05   -2.30240e+06    4.98713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10975e+02   -2.08158e+02    3.75379e+01    4.48059e-06

Writing checkpoint, step 53633500 at Mon Sep 11 18:31:54 2023



DD  step 53634999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       53635000   107270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67059e+03    2.38390e+04    1.66108e+04    1.41011e+03   -4.38611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17055e+03    1.41063e+05    4.72853e+05   -2.77261e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93195e+04   -2.87108e+06    5.65617e+05   -2.30546e+06    4.98778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.08113e+02    9.07050e+00    4.50789e-06


DD  step 53639999  vol min/aver 0.640  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       53640000   107280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33043e+03    2.39176e+04    1.66996e+04    1.40609e+03   -4.31762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27473e+03    1.40987e+05    4.74760e+05   -2.77190e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94243e+04   -2.87269e+06    5.64734e+05   -2.30796e+06    4.98845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.08007e+02    1.29314e+01    4.51258e-06


DD  step 53644999  vol min/aver 0.643  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       53645000   107290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59500e+03    2.38778e+04    1.65497e+04    1.39766e+03   -4.25378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27445e+03    1.41201e+05    4.72078e+05   -2.77574e+04   -3.52589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94133e+04   -2.86752e+06    5.65321e+05   -2.30220e+06    4.98918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.08583e+02    3.39638e+01    4.53424e-06


DD  step 53649999  vol min/aver 0.645  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       53650000   107300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45180e+03    2.39404e+04    1.66864e+04    1.43936e+03   -4.20972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24889e+03    1.41046e+05    4.73458e+05   -2.76498e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98689e+04   -2.86960e+06    5.65071e+05   -2.30453e+06    4.98981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.06971e+02   -3.22037e+01    4.39392e-06


DD  step 53654999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       53655000   107310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37668e+03    2.34325e+04    1.65476e+04    1.41484e+03   -4.32504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43338e+03    1.41107e+05    4.73970e+05   -2.77079e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94196e+04   -2.87195e+06    5.65698e+05   -2.30625e+06    4.99043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.07841e+02    2.63787e+01    4.54306e-06


DD  step 53659999  vol min/aver 0.598  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       53660000   107320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60566e+03    2.40642e+04    1.67098e+04    1.44510e+03   -4.32419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25973e+03    1.40415e+05    4.71834e+05   -2.77317e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94312e+04   -2.87100e+06    5.64195e+05   -2.30680e+06    4.99116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.08198e+02   -1.93884e+01    4.51705e-06


DD  step 53664999  vol min/aver 0.613  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       53665000   107330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60192e+03    2.42359e+04    1.66805e+04    1.47398e+03   -4.28351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12068e+03    1.40461e+05    4.72133e+05   -2.77057e+04   -3.52677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95039e+04   -2.86855e+06    5.67795e+05   -2.30076e+06    4.99174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11240e+02   -2.07807e+02   -5.52712e+01    4.60971e-06


DD  step 53669999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       53670000   107340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63679e+03    2.37756e+04    1.66322e+04    1.43135e+03   -4.29588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15758e+03    1.40651e+05    4.70731e+05   -2.76939e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92832e+04   -2.87171e+06    5.68547e+05   -2.30316e+06    4.99240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11652e+02   -2.07631e+02   -1.17725e+02    4.46760e-06


DD  step 53674999  vol min/aver 0.644  load imb.: force  1.7%  pme mesh/force 0.562
           Step           Time
       53675000   107350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57777e+03    2.38960e+04    1.65678e+04    1.45481e+03   -4.22590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19817e+03    1.40756e+05    4.71953e+05   -2.77220e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93066e+04   -2.87133e+06    5.65553e+05   -2.30578e+06    4.99315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.08052e+02   -6.40439e+01    4.63264e-06


DD  step 53679999  vol min/aver 0.657  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       53680000   107360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51287e+03    2.38102e+04    1.64971e+04    1.47577e+03   -4.34900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39399e+03    1.40636e+05    4.73058e+05   -2.77539e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91385e+04   -2.87419e+06    5.64821e+05   -2.30937e+06    4.99378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.08530e+02    3.84273e+00    4.48666e-06


DD  step 53684999  vol min/aver 0.646  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       53685000   107370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62655e+03    2.37781e+04    1.66806e+04    1.34377e+03   -4.20723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39970e+03    1.40862e+05    4.71875e+05   -2.77111e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94895e+04   -2.86938e+06    5.63664e+05   -2.30571e+06    4.99448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08975e+02   -2.07888e+02   -2.78025e+01    4.44653e-06


DD  step 53689999  vol min/aver 0.634  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       53690000   107380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63431e+03    2.41052e+04    1.65146e+04    1.41422e+03   -4.14105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11538e+03    1.40619e+05    4.70304e+05   -2.76548e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95026e+04   -2.86801e+06    5.66256e+05   -2.30175e+06    4.99510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.07046e+02   -9.78642e+01    4.45172e-06


DD  step 53694999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       53695000   107390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37735e+03    2.39920e+04    1.64790e+04    1.57144e+03   -4.09853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27261e+03    1.41036e+05    4.72453e+05   -2.77351e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94177e+04   -2.87122e+06    5.65392e+05   -2.30582e+06    4.99579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.08248e+02    2.21646e+01    4.39771e-06


DD  step 53699999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       53700000   107400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76945e+03    2.35905e+04    1.68742e+04    1.46964e+03   -4.23215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20261e+03    1.40446e+05    4.73544e+05   -2.76643e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95394e+04   -2.87056e+06    5.64770e+05   -2.30579e+06    4.99647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.07188e+02   -2.36504e+01    4.54000e-06


DD  step 53704999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       53705000   107410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52433e+03    2.40069e+04    1.66143e+04    1.45037e+03   -4.16213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29611e+03    1.40982e+05    4.70723e+05   -2.77214e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94053e+04   -2.87039e+06    5.64864e+05   -2.30553e+06    4.99717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.08043e+02   -5.00464e+01    4.29999e-06


DD  step 53709999  vol min/aver 0.660  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       53710000   107420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42593e+03    2.34312e+04    1.66308e+04    1.32834e+03   -4.26222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31103e+03    1.41217e+05    4.75381e+05   -2.76756e+04   -3.53484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94452e+04   -2.87361e+06    5.65031e+05   -2.30858e+06    4.99778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.07357e+02    4.73368e+01    4.49614e-06


DD  step 53714999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       53715000   107430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60357e+03    2.44218e+04    1.65995e+04    1.46959e+03   -4.20896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30050e+03    1.40553e+05    4.71643e+05   -2.77243e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95074e+04   -2.86910e+06    5.66437e+05   -2.30267e+06    4.99849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.08086e+02    1.89353e+01    4.58087e-06


DD  step 53719999  vol min/aver 0.643  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       53720000   107440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56190e+03    2.37944e+04    1.67816e+04    1.47188e+03   -4.33797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27403e+03    1.40771e+05    4.71876e+05   -2.77305e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95980e+04   -2.86821e+06    5.66072e+05   -2.30214e+06    4.99913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.08179e+02    1.97504e+01    4.45542e-06


DD  step 53724999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       53725000   107450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37771e+03    2.40664e+04    1.65795e+04    1.43831e+03   -4.24134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24559e+03    1.41039e+05    4.72315e+05   -2.76540e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93895e+04   -2.87012e+06    5.65205e+05   -2.30492e+06    4.99983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.07034e+02   -1.73407e+01    4.54310e-06


DD  step 53729999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       53730000   107460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56959e+03    2.41715e+04    1.67881e+04    1.45506e+03   -4.28433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23019e+03    1.40750e+05    4.69875e+05   -2.77143e+04   -3.52459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94905e+04   -2.86826e+06    5.66738e+05   -2.30152e+06    5.00050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.07937e+02   -9.71409e+01    4.49957e-06


DD  step 53734999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       53735000   107470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22655e+03    2.41013e+04    1.66732e+04    1.42557e+03   -4.33619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34590e+03    1.41225e+05    4.70836e+05   -2.77443e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95086e+04   -2.87091e+06    5.65025e+05   -2.30588e+06    5.00115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.08386e+02   -5.40335e+00    4.47746e-06


DD  step 53739999  vol min/aver 0.653  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       53740000   107480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48908e+03    2.42580e+04    1.65897e+04    1.40215e+03   -4.24470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26910e+03    1.41164e+05    4.71761e+05   -2.77256e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94733e+04   -2.87071e+06    5.64517e+05   -2.30620e+06    5.00181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.08106e+02    1.54439e+01    4.47119e-06


DD  step 53744999  vol min/aver 0.646  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       53745000   107490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10897e+03    2.43241e+04    1.64851e+04    1.40082e+03   -4.15491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29309e+03    1.40485e+05    4.72805e+05   -2.76605e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94022e+04   -2.86862e+06    5.65586e+05   -2.30303e+06    5.00246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.07130e+02    6.84125e+01    4.34753e-06


DD  step 53749999  vol min/aver 0.674  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       53750000   107500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15898e+03    2.37222e+04    1.65422e+04    1.42850e+03   -4.20187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21011e+03    1.41003e+05    4.73445e+05   -2.76876e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96153e+04   -2.87276e+06    5.64700e+05   -2.30806e+06    5.00315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.07536e+02   -1.02596e+01    4.62329e-06


DD  step 53754999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       53755000   107510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68692e+03    2.39578e+04    1.66909e+04    1.43259e+03   -4.29702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21478e+03    1.41435e+05    4.71000e+05   -2.76833e+04   -3.52477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95080e+04   -2.86683e+06    5.67320e+05   -2.29951e+06    5.00379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10980e+02   -2.07472e+02    6.41731e+00    4.68938e-06


DD  step 53759999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       53760000   107520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43566e+03    2.38825e+04    1.66367e+04    1.54198e+03   -4.34051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20468e+03    1.41488e+05    4.72638e+05   -2.77576e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93543e+04   -2.87104e+06    5.64925e+05   -2.30611e+06    5.00451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.08585e+02    1.97408e+01    4.49339e-06

Writing checkpoint, step 53763150 at Mon Sep 11 18:46:54 2023



DD  step 53764999  vol min/aver 0.641  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       53765000   107530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36951e+03    2.36733e+04    1.66706e+04    1.38725e+03   -4.21117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21351e+03    1.41268e+05    4.71998e+05   -2.76849e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94920e+04   -2.86924e+06    5.66450e+05   -2.30279e+06    5.00509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.07496e+02   -6.78542e+01    4.39846e-06


DD  step 53769999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       53770000   107540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65956e+03    2.40678e+04    1.65063e+04    1.40258e+03   -4.25258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28615e+03    1.41087e+05    4.71075e+05   -2.77357e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87108e+06    5.65221e+05   -2.30586e+06    5.00580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.08257e+02   -2.73367e+01    4.51206e-06


DD  step 53774999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       53775000   107550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26640e+03    2.42299e+04    1.65712e+04    1.49410e+03   -4.25820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31460e+03    1.40379e+05    4.74312e+05   -2.77137e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93897e+04   -2.87076e+06    5.65758e+05   -2.30500e+06    5.00645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.07927e+02    2.84456e+01    4.53421e-06


DD  step 53779999  vol min/aver 0.653  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       53780000   107560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28603e+03    2.41202e+04    1.66545e+04    1.46321e+03   -4.27649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18582e+03    1.40688e+05    4.72244e+05   -2.77105e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94265e+04   -2.87010e+06    5.64084e+05   -2.30601e+06    5.00712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09206e+02   -2.07880e+02   -2.69703e+01    4.47480e-06


DD  step 53784999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       53785000   107570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14274e+03    2.36012e+04    1.64574e+04    1.48252e+03   -4.29470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28393e+03    1.41236e+05    4.70290e+05   -2.76784e+04   -3.52781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95969e+04   -2.87170e+06    5.64410e+05   -2.30728e+06    5.00780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.07398e+02   -7.86028e+01    4.64940e-06


DD  step 53789999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       53790000   107580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52800e+03    2.38638e+04    1.65231e+04    1.44727e+03   -4.22718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25372e+03    1.40780e+05    4.77867e+05   -2.77746e+04   -3.53495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94194e+04   -2.87127e+06    5.65730e+05   -2.30554e+06    5.00849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.08841e+02    1.30483e+02    4.46660e-06


DD  step 53794999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       53795000   107590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58864e+03    2.35324e+04    1.66834e+04    1.35338e+03   -4.26846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27339e+03    1.40646e+05    4.71927e+05   -2.77274e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96165e+04   -2.87214e+06    5.64794e+05   -2.30735e+06    5.00915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.08133e+02   -3.01575e+01    4.57217e-06


DD  step 53799999  vol min/aver 0.639  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       53800000   107600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54036e+03    2.39470e+04    1.64570e+04    1.47951e+03   -4.21705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38735e+03    1.40982e+05    4.74904e+05   -2.77225e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92112e+04   -2.87145e+06    5.66249e+05   -2.30520e+06    5.00984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.08059e+02    6.62703e+01    4.49073e-06


DD  step 53804999  vol min/aver 0.664  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       53805000   107610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62204e+03    2.36022e+04    1.66279e+04    1.41182e+03   -4.20276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30509e+03    1.41062e+05    4.70162e+05   -2.76754e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92396e+04   -2.87079e+06    5.64464e+05   -2.30632e+06    5.01048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.07353e+02   -1.14255e+02    4.40473e-06


DD  step 53809999  vol min/aver 0.641  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       53810000   107620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43785e+03    2.37743e+04    1.65642e+04    1.48181e+03   -4.11006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21777e+03    1.40358e+05    4.73473e+05   -2.76579e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91201e+04   -2.86931e+06    5.67295e+05   -2.30202e+06    5.01112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10966e+02   -2.07092e+02    2.18297e+01    4.52330e-06


DD  step 53814999  vol min/aver 0.652  load imb.: force  3.9%  pme mesh/force 0.577
           Step           Time
       53815000   107630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30529e+03    2.42013e+04    1.63122e+04    1.40749e+03   -4.02650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22366e+03    1.40292e+05    4.71815e+05   -2.77451e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94542e+04   -2.87225e+06    5.63257e+05   -2.30899e+06    5.01178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08752e+02   -2.08399e+02   -3.08131e+01    4.52699e-06


DD  step 53819999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       53820000   107640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92790e+03    2.39559e+04    1.66727e+04    1.42860e+03   -4.15280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15250e+03    1.41001e+05    4.71496e+05   -2.76983e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95299e+04   -2.86924e+06    5.64959e+05   -2.30428e+06    5.01248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.07697e+02   -1.34386e+01    4.38621e-06


DD  step 53824999  vol min/aver 0.623  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       53825000   107650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59863e+03    2.42086e+04    1.65401e+04    1.35135e+03   -4.18685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22445e+03    1.40267e+05    4.69486e+05   -2.76702e+04   -3.52316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97211e+04   -2.86762e+06    5.67167e+05   -2.30045e+06    5.01308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.07277e+02   -3.22432e+01    4.46982e-06


DD  step 53829999  vol min/aver 0.620  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       53830000   107660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53672e+03    2.40983e+04    1.66884e+04    1.52335e+03   -4.12748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37667e+03    1.40955e+05    4.71515e+05   -2.77213e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97866e+04   -2.86785e+06    5.66594e+05   -2.30126e+06    5.01379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.08042e+02    2.82906e+00    4.54442e-06


DD  step 53834999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       53835000   107670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72433e+03    2.39639e+04    1.65066e+04    1.46384e+03   -4.04726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26768e+03    1.40566e+05    4.72393e+05   -2.76908e+04   -3.52744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92861e+04   -2.86901e+06    5.67453e+05   -2.30155e+06    5.01444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.07585e+02   -1.98926e+01    4.58850e-06


DD  step 53839999  vol min/aver 0.656  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       53840000   107680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27640e+03    2.37015e+04    1.67648e+04    1.37213e+03   -4.27551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43227e+03    1.41425e+05    4.69903e+05   -2.77140e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95426e+04   -2.87140e+06    5.63695e+05   -2.30771e+06    5.01509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08992e+02   -2.07932e+02   -8.31300e+01    4.57283e-06


DD  step 53844999  vol min/aver 0.648  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       53845000   107690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46154e+03    2.40354e+04    1.66074e+04    1.47550e+03   -4.12449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22169e+03    1.41036e+05    4.72856e+05   -2.77091e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94932e+04   -2.86979e+06    5.63745e+05   -2.30605e+06    5.01578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09019e+02   -2.07858e+02    6.30209e+00    4.58254e-06


DD  step 53849999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       53850000   107700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60676e+03    2.40251e+04    1.65927e+04    1.47366e+03   -4.26316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34289e+03    1.40584e+05    4.71736e+05   -2.76523e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.86974e+06    5.63674e+05   -2.30606e+06    5.01642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.07008e+02   -5.34943e+01    4.40757e-06


DD  step 53854999  vol min/aver 0.649  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       53855000   107710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46206e+03    2.39932e+04    1.67983e+04    1.48582e+03   -4.22173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26725e+03    1.40536e+05    4.71526e+05   -2.76742e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93298e+04   -2.86885e+06    5.62575e+05   -2.30628e+06    5.01714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08378e+02   -2.07336e+02   -5.51720e+01    4.52896e-06


DD  step 53859999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       53860000   107720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61255e+03    2.44402e+04    1.66666e+04    1.36578e+03   -4.23259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28488e+03    1.40663e+05    4.72831e+05   -2.77632e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94572e+04   -2.87126e+06    5.67476e+05   -2.30378e+06    5.01782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11065e+02   -2.08669e+02   -1.25253e+00    4.54260e-06


DD  step 53864999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       53865000   107730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38087e+03    2.37812e+04    1.66253e+04    1.44555e+03   -4.22920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39198e+03    1.40953e+05    4.71924e+05   -2.77087e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98015e+04   -2.87278e+06    5.64388e+05   -2.30840e+06    5.01847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09372e+02   -2.07852e+02   -5.20800e+01    4.70872e-06


DD  step 53869999  vol min/aver 0.652  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       53870000   107740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33702e+03    2.37954e+04    1.67445e+04    1.40003e+03   -4.17367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23780e+03    1.40848e+05    4.73061e+05   -2.77135e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93426e+04   -2.87323e+06    5.65141e+05   -2.30808e+06    5.01910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.07924e+02    5.88516e+00    4.45434e-06


DD  step 53874999  vol min/aver 0.639  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       53875000   107750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58803e+03    2.37713e+04    1.67218e+04    1.50464e+03   -4.19912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21248e+03    1.40658e+05    4.75500e+05   -2.77426e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95935e+04   -2.87192e+06    5.69254e+05   -2.30266e+06    5.01977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12040e+02   -2.08361e+02    7.37527e+01    4.44498e-06


DD  step 53879999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       53880000   107760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43111e+03    2.41684e+04    1.64331e+04    1.49660e+03   -4.17492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24524e+03    1.40568e+05    4.74691e+05   -2.77694e+04   -3.53478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93249e+04   -2.87437e+06    5.66826e+05   -2.30754e+06    5.02045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10709e+02   -2.08763e+02    4.04017e+01    4.53877e-06


DD  step 53884999  vol min/aver 0.630  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       53885000   107770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27984e+03    2.42378e+04    1.67420e+04    1.40215e+03   -4.23210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32054e+03    1.40258e+05    4.72340e+05   -2.76793e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91179e+04   -2.86916e+06    5.66802e+05   -2.30236e+06    5.02107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.07413e+02   -2.16295e+00    4.67884e-06


DD  step 53889999  vol min/aver 0.630  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       53890000   107780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50869e+03    2.37509e+04    1.65517e+04    1.30653e+03   -4.22518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26264e+03    1.40658e+05    4.75290e+05   -2.76919e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95579e+04   -2.87180e+06    5.66560e+05   -2.30524e+06    5.02175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.07601e+02    5.20821e+01    4.59525e-06

Writing checkpoint, step 53892550 at Mon Sep 11 19:01:54 2023



DD  step 53894999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       53895000   107790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62437e+03    2.39906e+04    1.66470e+04    1.39163e+03   -4.23821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13717e+03    1.40309e+05    4.74761e+05   -2.77083e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96329e+04   -2.86875e+06    5.64248e+05   -2.30451e+06    5.02242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.07847e+02    3.51779e+01    4.67451e-06


DD  step 53899999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       53900000   107800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41250e+03    2.41197e+04    1.65787e+04    1.49741e+03   -4.17275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30014e+03    1.40654e+05    4.73498e+05   -2.76739e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93514e+04   -2.87159e+06    5.66281e+05   -2.30531e+06    5.02301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.07332e+02   -1.06730e+01    4.47161e-06


DD  step 53904999  vol min/aver 0.632  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       53905000   107810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75760e+03    2.41529e+04    1.67721e+04    1.44136e+03   -4.20566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14871e+03    1.40430e+05    4.71845e+05   -2.77472e+04   -3.52607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93163e+04   -2.86816e+06    5.65908e+05   -2.30225e+06    5.02370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.08430e+02    4.00781e+01    4.59588e-06


DD  step 53909999  vol min/aver 0.618  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       53910000   107820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47939e+03    2.37806e+04    1.68191e+04    1.45580e+03   -4.21513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21570e+03    1.41122e+05    4.72206e+05   -2.77815e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94653e+04   -2.87404e+06    5.65834e+05   -2.30821e+06    5.02435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.08945e+02   -8.28430e-01    4.56692e-06


DD  step 53914999  vol min/aver 0.629  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       53915000   107830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58950e+03    2.37707e+04    1.66978e+04    1.46741e+03   -4.23924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22046e+03    1.40840e+05    4.71258e+05   -2.76596e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93965e+04   -2.87003e+06    5.67608e+05   -2.30242e+06    5.02500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11137e+02   -2.07118e+02   -3.93399e+01    4.48030e-06


DD  step 53919999  vol min/aver 0.641  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       53920000   107840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28481e+03    2.34843e+04    1.66314e+04    1.40903e+03   -4.21564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31083e+03    1.41196e+05    4.71964e+05   -2.77323e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92430e+04   -2.87469e+06    5.65881e+05   -2.30881e+06    5.02571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.08206e+02   -1.02071e+01    4.67075e-06


DD  step 53924999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       53925000   107850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48425e+03    2.35509e+04    1.65553e+04    1.47748e+03   -4.10283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27940e+03    1.41529e+05    4.68577e+05   -2.76877e+04   -3.52472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97492e+04   -2.86931e+06    5.66111e+05   -2.30320e+06    5.02638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.07538e+02   -9.26837e+01    4.59423e-06


DD  step 53929999  vol min/aver 0.660  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       53930000   107860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77066e+03    2.39215e+04    1.67345e+04    1.43799e+03   -4.27523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22454e+03    1.41289e+05    4.76103e+05   -2.77949e+04   -3.53501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94334e+04   -2.87217e+06    5.65557e+05   -2.30661e+06    5.02709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.09146e+02    1.11645e+02    4.49556e-06


DD  step 53934999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       53935000   107870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53884e+03    2.38865e+04    1.64930e+04    1.39692e+03   -4.24005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24263e+03    1.41160e+05    4.71330e+05   -2.76826e+04   -3.52567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98446e+04   -2.86770e+06    5.65994e+05   -2.30171e+06    5.02770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.07462e+02   -1.51994e+01    4.53002e-06


DD  step 53939999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       53940000   107880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46684e+03    2.46026e+04    1.64760e+04    1.41104e+03   -4.25378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07986e+03    1.41115e+05    4.74743e+05   -2.77474e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96239e+04   -2.87048e+06    5.65981e+05   -2.30450e+06    5.02847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.08433e+02    5.95158e+01    4.54277e-06


DD  step 53944999  vol min/aver 0.639  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       53945000   107890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68171e+03    2.40006e+04    1.67708e+04    1.41640e+03   -4.23530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15890e+03    1.41229e+05    4.73858e+05   -2.76808e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93704e+04   -2.87077e+06    5.67406e+05   -2.30336e+06    5.02913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11026e+02   -2.07435e+02   -1.65470e+01    4.62421e-06


DD  step 53949999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       53950000   107900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51492e+03    2.36951e+04    1.66712e+04    1.47381e+03   -4.29222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12614e+03    1.41479e+05    4.72232e+05   -2.76947e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94826e+04   -2.87068e+06    5.63590e+05   -2.30709e+06    5.02979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08935e+02   -2.07643e+02   -2.45245e+01    4.54974e-06


DD  step 53954999  vol min/aver 0.641  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       53955000   107910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68528e+03    2.42125e+04    1.67097e+04    1.41119e+03   -4.15033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23186e+03    1.40613e+05    4.74490e+05   -2.77229e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94478e+04   -2.87083e+06    5.66701e+05   -2.30413e+06    5.03043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.08065e+02    2.43183e+01    4.45341e-06


DD  step 53959999  vol min/aver 0.629  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       53960000   107920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61786e+03    2.39512e+04    1.66601e+04    1.44301e+03   -4.24838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15482e+03    1.40576e+05    4.73015e+05   -2.77812e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93574e+04   -2.87090e+06    5.66795e+05   -2.30411e+06    5.03106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10692e+02   -2.08940e+02    1.81242e+01    4.54126e-06


DD  step 53964999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       53965000   107930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61033e+03    2.37038e+04    1.67389e+04    1.59940e+03   -4.27477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34800e+03    1.40818e+05    4.75144e+05   -2.77238e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95462e+04   -2.87094e+06    5.67239e+05   -2.30370e+06    5.03173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.08079e+02    5.40898e+01    4.38951e-06


DD  step 53969999  vol min/aver 0.621  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       53970000   107940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24075e+03    2.37728e+04    1.63420e+04    1.43116e+03   -4.10809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31803e+03    1.41290e+05    4.76583e+05   -2.77530e+04   -3.53831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93531e+04   -2.87584e+06    5.65506e+05   -2.31034e+06    5.03237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.08516e+02    5.68188e+01    4.43230e-06


DD  step 53974999  vol min/aver 0.646  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       53975000   107950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63586e+03    2.38401e+04    1.67197e+04    1.45743e+03   -4.35969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37947e+03    1.40553e+05    4.71868e+05   -2.76945e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96025e+04   -2.86931e+06    5.66110e+05   -2.30320e+06    5.03303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.07640e+02    7.24956e+00    4.57357e-06


DD  step 53979999  vol min/aver 0.646  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       53980000   107960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21240e+03    2.40084e+04    1.68700e+04    1.38614e+03   -4.27450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39382e+03    1.40510e+05    4.69275e+05   -2.76607e+04   -3.52275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96405e+04   -2.86739e+06    5.67665e+05   -2.29972e+06    5.03365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11169e+02   -2.07134e+02   -6.17894e+01    4.54312e-06


DD  step 53984999  vol min/aver 0.653  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       53985000   107970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54388e+03    2.42139e+04    1.65442e+04    1.53051e+03   -4.28658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22665e+03    1.40146e+05    4.74191e+05   -2.77225e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95328e+04   -2.86996e+06    5.64580e+05   -2.30538e+06    5.03440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.08059e+02    7.11590e+01    4.57415e-06


DD  step 53989999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       53990000   107980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75112e+03    2.38464e+04    1.66674e+04    1.40732e+03   -4.40663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13171e+03    1.40368e+05    4.75416e+05   -2.77933e+04   -3.53440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96010e+04   -2.87341e+06    5.64761e+05   -2.30865e+06    5.03507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.09122e+02    9.41582e+01    4.49129e-06


DD  step 53994999  vol min/aver 0.630  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       53995000   107990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49399e+03    2.36777e+04    1.63764e+04    1.42716e+03   -4.31907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29181e+03    1.40852e+05    4.69340e+05   -2.77208e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94607e+04   -2.87229e+06    5.62451e+05   -2.30984e+06    5.03570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08311e+02   -2.08034e+02   -9.26080e+01    4.51339e-06


DD  step 53999999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       54000000   108000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55420e+03    2.40062e+04    1.66530e+04    1.40099e+03   -4.22431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21164e+03    1.40506e+05    4.71939e+05   -2.76777e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96954e+04   -2.86897e+06    5.63486e+05   -2.30548e+06    5.03637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08877e+02   -2.07388e+02   -9.17081e+00    4.56375e-06


DD  step 54004999  vol min/aver 0.631  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       54005000   108010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52944e+03    2.39586e+04    1.65341e+04    1.35521e+03   -4.25399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25283e+03    1.40385e+05    4.71475e+05   -2.77286e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93655e+04   -2.87116e+06    5.63117e+05   -2.30804e+06    5.03703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08675e+02   -2.08150e+02   -1.94879e+01    4.39729e-06


DD  step 54009999  vol min/aver 0.640  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       54010000   108020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41829e+03    2.42019e+04    1.64817e+04    1.44687e+03   -4.24284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13293e+03    1.40014e+05    4.68551e+05   -2.76918e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93296e+04   -2.87287e+06    5.65648e+05   -2.30723e+06    5.03764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.07600e+02   -1.55773e+02    4.60387e-06


DD  step 54014999  vol min/aver 0.622  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       54015000   108030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75680e+03    2.36633e+04    1.66108e+04    1.43124e+03   -4.09446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30608e+03    1.40849e+05    4.75158e+05   -2.77347e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.86871e+06    5.65750e+05   -2.30296e+06    5.03837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.08243e+02    1.20034e+02    4.55668e-06


DD  step 54019999  vol min/aver 0.632  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       54020000   108040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91566e+03    2.42901e+04    1.67382e+04    1.51585e+03   -4.23955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24400e+03    1.40794e+05    4.72417e+05   -2.77324e+04   -3.52540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93931e+04   -2.86606e+06    5.67264e+05   -2.29880e+06    5.03904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10949e+02   -2.08207e+02   -1.30719e+01    4.49628e-06

Writing checkpoint, step 54022100 at Mon Sep 11 19:16:54 2023



DD  step 54024999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       54025000   108050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54615e+03    2.42076e+04    1.65708e+04    1.38986e+03   -4.21938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26727e+03    1.40836e+05    4.73281e+05   -2.77612e+04   -3.53169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92938e+04   -2.87228e+06    5.66328e+05   -2.30595e+06    5.03968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.08639e+02    7.57608e+01    4.64562e-06


DD  step 54029999  vol min/aver 0.642  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       54030000   108060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45065e+03    2.37849e+04    1.65451e+04    1.37415e+03   -4.25573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21459e+03    1.40850e+05    4.72564e+05   -2.77459e+04   -3.53015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94237e+04   -2.87195e+06    5.65925e+05   -2.30602e+06    5.04033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.08410e+02    2.53019e+01    4.57122e-06


DD  step 54034999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       54035000   108070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56920e+03    2.43394e+04    1.65865e+04    1.46238e+03   -4.17415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17527e+03    1.40547e+05    4.70910e+05   -2.76792e+04   -3.52470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96398e+04   -2.86733e+06    5.66593e+05   -2.30073e+06    5.04096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.07411e+02   -5.50081e+01    4.60823e-06


DD  step 54039999  vol min/aver 0.629  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       54040000   108080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73752e+03    2.38489e+04    1.68249e+04    1.46139e+03   -4.25878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17099e+03    1.40284e+05    4.72832e+05   -2.77101e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94425e+04   -2.86743e+06    5.66809e+05   -2.30062e+06    5.04166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.07874e+02    2.96900e+01    4.51221e-06


DD  step 54044999  vol min/aver 0.646  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       54045000   108090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55729e+03    2.43012e+04    1.66802e+04    1.40056e+03   -4.34887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04591e+03    1.40899e+05    4.68647e+05   -2.77588e+04   -3.52355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96533e+04   -2.86847e+06    5.64958e+05   -2.30352e+06    5.04234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.08603e+02   -6.74537e+01    4.41004e-06


DD  step 54049999  vol min/aver 0.624  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       54050000   108100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65838e+03    2.39550e+04    1.66187e+04    1.51113e+03   -4.21332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23444e+03    1.40940e+05    4.72837e+05   -2.76830e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94408e+04   -2.86990e+06    5.67515e+05   -2.30238e+06    5.04300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11086e+02   -2.07468e+02   -1.45008e+01    4.38656e-06


DD  step 54054999  vol min/aver 0.641  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       54055000   108110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27166e+03    2.39846e+04    1.65679e+04    1.40166e+03   -4.14159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28580e+03    1.41048e+05    4.73170e+05   -2.77200e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96320e+04   -2.86710e+06    5.65473e+05   -2.30163e+06    5.04367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.08022e+02    7.70100e+01    4.54362e-06


DD  step 54059999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       54060000   108120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78862e+03    2.38568e+04    1.67603e+04    1.35106e+03   -4.20979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27968e+03    1.40503e+05    4.74255e+05   -2.77358e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94501e+04   -2.87187e+06    5.64730e+05   -2.30714e+06    5.04439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09560e+02   -2.08259e+02    4.71515e+01    4.46775e-06


DD  step 54064999  vol min/aver 0.634  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       54065000   108130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30454e+03    2.33898e+04    1.64322e+04    1.46731e+03   -4.03748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25624e+03    1.41054e+05    4.73634e+05   -2.76916e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.87247e+06    5.65473e+05   -2.30700e+06    5.04498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.07596e+02   -3.54926e+01    4.52051e-06


DD  step 54069999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       54070000   108140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16237e+03    2.40498e+04    1.63825e+04    1.41007e+03   -4.07303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26050e+03    1.41056e+05    4.73201e+05   -2.76863e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96692e+04   -2.87103e+06    5.63600e+05   -2.30743e+06    5.04563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08940e+02   -2.07517e+02    2.56077e+01    4.46671e-06


DD  step 54074999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       54075000   108150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39290e+03    2.36988e+04    1.65529e+04    1.46365e+03   -4.14440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21586e+03    1.40762e+05    4.73352e+05   -2.77115e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94055e+04   -2.87111e+06    5.64396e+05   -2.30671e+06    5.04628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09377e+02   -2.07895e+02   -1.56642e+01    4.48091e-06


DD  step 54079999  vol min/aver 0.629  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       54080000   108160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58018e+03    2.44675e+04    1.69420e+04    1.51545e+03   -4.53617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26148e+03    1.40271e+05    4.73257e+05   -2.76544e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.86697e+06    5.69015e+05   -2.29795e+06    5.04694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.07040e+02    6.13880e+01    4.51886e-06


DD  step 54084999  vol min/aver 0.633  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       54085000   108170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46163e+03    2.35917e+04    1.66011e+04    1.48286e+03   -4.17411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38019e+03    1.40507e+05    4.72080e+05   -2.77264e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94194e+04   -2.86915e+06    5.64806e+05   -2.30435e+06    5.04757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.08117e+02    1.70327e+01    4.44601e-06


DD  step 54089999  vol min/aver 0.651  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       54090000   108180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69490e+03    2.39185e+04    1.66415e+04    1.44057e+03   -4.29561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18273e+03    1.40619e+05    4.75624e+05   -2.76960e+04   -3.53511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94239e+04   -2.87356e+06    5.65931e+05   -2.30763e+06    5.04828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.07663e+02    1.02355e+01    4.51318e-06


DD  step 54094999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       54095000   108190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81147e+03    2.36843e+04    1.64769e+04    1.35258e+03   -4.16199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27116e+03    1.40922e+05    4.70189e+05   -2.77224e+04   -3.52706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94248e+04   -2.87082e+06    5.63431e+05   -2.30739e+06    5.04898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08847e+02   -2.08058e+02   -5.06588e+01    4.46634e-06


DD  step 54099999  vol min/aver 0.629  load imb.: force  4.2%  pme mesh/force 0.570
           Step           Time
       54100000   108200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46516e+03    2.39696e+04    1.66561e+04    1.39168e+03   -4.12252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17096e+03    1.41314e+05    4.71495e+05   -2.77108e+04   -3.52540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94889e+04   -2.86728e+06    5.68485e+05   -2.29879e+06    5.04962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11618e+02   -2.07884e+02    1.77045e+01    4.51324e-06


DD  step 54104999  vol min/aver 0.640  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       54105000   108210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37767e+03    2.38081e+04    1.66426e+04    1.36718e+03   -4.27370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23469e+03    1.40876e+05    4.76689e+05   -2.76853e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94095e+04   -2.87159e+06    5.65154e+05   -2.30643e+06    5.05028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.07503e+02    5.48851e+01    4.59264e-06


DD  step 54109999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       54110000   108220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59906e+03    2.38745e+04    1.67588e+04    1.42913e+03   -4.29981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26800e+03    1.40697e+05    4.73632e+05   -2.77245e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97058e+04   -2.86991e+06    5.68789e+05   -2.30112e+06    5.05092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11785e+02   -2.08090e+02    5.32850e+01    4.56896e-06


DD  step 54114999  vol min/aver 0.630  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       54115000   108230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69644e+03    2.40472e+04    1.66576e+04    1.43138e+03   -4.14007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30688e+03    1.40916e+05    4.72079e+05   -2.76920e+04   -3.52395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95603e+04   -2.86509e+06    5.67548e+05   -2.29754e+06    5.05162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.07603e+02    2.45330e+01    4.55153e-06


DD  step 54119999  vol min/aver 0.636  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       54120000   108240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52155e+03    2.39685e+04    1.66904e+04    1.45280e+03   -4.29792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24196e+03    1.40460e+05    4.72033e+05   -2.76794e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95068e+04   -2.87215e+06    5.67413e+05   -2.30474e+06    5.05221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11030e+02   -2.07414e+02   -4.24578e+01    4.44701e-06


DD  step 54124999  vol min/aver 0.619  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       54125000   108250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35813e+03    2.41962e+04    1.65474e+04    1.34201e+03   -4.21602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29299e+03    1.40926e+05    4.75045e+05   -2.76698e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94591e+04   -2.87159e+06    5.63676e+05   -2.30791e+06    5.05295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08982e+02   -2.07269e+02    4.83033e+01    4.54319e-06


DD  step 54129999  vol min/aver 0.625  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       54130000   108260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79016e+03    2.41916e+04    1.66857e+04    1.42507e+03   -4.24845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11881e+03    1.41119e+05    4.70006e+05   -2.76617e+04   -3.52433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94410e+04   -2.86746e+06    5.64825e+05   -2.30264e+06    5.05359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.07149e+02   -7.74646e+01    4.43113e-06


DD  step 54134999  vol min/aver 0.637  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       54135000   108270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44758e+03    2.36524e+04    1.66008e+04    1.41320e+03   -4.14240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31156e+03    1.41356e+05    4.73658e+05   -2.77633e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93774e+04   -2.87299e+06    5.67882e+05   -2.30511e+06    5.05423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11287e+02   -2.08671e+02    4.31319e+01    4.48852e-06


DD  step 54139999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       54140000   108280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32921e+03    2.35329e+04    1.65599e+04    1.43396e+03   -4.15059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29522e+03    1.41149e+05    4.74272e+05   -2.77048e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96428e+04   -2.87245e+06    5.64228e+05   -2.30823e+06    5.05488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.07794e+02    3.61380e+01    4.59944e-06


DD  step 54144999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       54145000   108290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65361e+03    2.38347e+04    1.65421e+04    1.45738e+03   -4.21089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15107e+03    1.40745e+05    4.72336e+05   -2.77390e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95210e+04   -2.87107e+06    5.64393e+05   -2.30667e+06    5.05554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.08307e+02   -5.49728e-01    4.53931e-06


DD  step 54149999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       54150000   108300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63393e+03    2.37742e+04    1.65842e+04    1.36679e+03   -4.33072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13635e+03    1.40770e+05    4.75597e+05   -2.77390e+04   -3.53350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93396e+04   -2.87237e+06    5.65172e+05   -2.30720e+06    5.05623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.08306e+02   -8.56708e+00    4.53766e-06

Writing checkpoint, step 54151600 at Mon Sep 11 19:31:54 2023



DD  step 54154999  vol min/aver 0.638  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       54155000   108310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46375e+03    2.37853e+04    1.66655e+04    1.47322e+03   -4.27521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30069e+03    1.41184e+05    4.75839e+05   -2.77766e+04   -3.53501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93215e+04   -2.87302e+06    5.65186e+05   -2.30784e+06    5.05688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.08872e+02    6.90312e+01    4.45789e-06


DD  step 54159999  vol min/aver 0.648  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       54160000   108320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57082e+03    2.37177e+04    1.67298e+04    1.43269e+03   -4.32886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30576e+03    1.40982e+05    4.71613e+05   -2.77114e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93582e+04   -2.87055e+06    5.65443e+05   -2.30510e+06    5.05749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07893e+02   -2.56246e+01    4.38636e-06


DD  step 54164999  vol min/aver 0.645  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       54165000   108330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36083e+03    2.39966e+04    1.67777e+04    1.50409e+03   -4.17510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34703e+03    1.40696e+05    4.73962e+05   -2.77004e+04   -3.52569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95111e+04   -2.86541e+06    5.63693e+05   -2.30171e+06    5.05822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08991e+02   -2.07727e+02    9.24869e+01    4.48550e-06


DD  step 54169999  vol min/aver 0.645  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       54170000   108340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39587e+03    2.40835e+04    1.65540e+04    1.37655e+03   -4.26240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34682e+03    1.40576e+05    4.71678e+05   -2.76542e+04   -3.52493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96618e+04   -2.86718e+06    5.68511e+05   -2.29867e+06    5.05883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11632e+02   -2.07036e+02    1.80110e+01    4.50752e-06


DD  step 54174999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       54175000   108350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29498e+03    2.36004e+04    1.64629e+04    1.34461e+03   -4.27997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22491e+03    1.40742e+05    4.73265e+05   -2.77576e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95101e+04   -2.87370e+06    5.64537e+05   -2.30916e+06    5.05951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.08585e+02    3.52002e+01    4.34041e-06


DD  step 54179999  vol min/aver 0.660  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       54180000   108360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57838e+03    2.40162e+04    1.65484e+04    1.44459e+03   -4.25294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23294e+03    1.40193e+05    4.72886e+05   -2.76994e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95424e+04   -2.86963e+06    5.65482e+05   -2.30415e+06    5.06017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.07713e+02    4.38431e+01    4.64238e-06


DD  step 54184999  vol min/aver 0.642  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       54185000   108370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29191e+03    2.37092e+04    1.64905e+04    1.47954e+03   -4.11541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25061e+03    1.40227e+05    4.72087e+05   -2.76695e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94508e+04   -2.87284e+06    5.68408e+05   -2.30443e+06    5.06077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11576e+02   -2.07266e+02   -9.50069e+01    4.59157e-06


DD  step 54189999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       54190000   108380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37558e+03    2.42911e+04    1.65227e+04    1.46987e+03   -4.20523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18579e+03    1.40400e+05    4.72280e+05   -2.76974e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95215e+04   -2.87244e+06    5.64744e+05   -2.30770e+06    5.06150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.07684e+02   -2.40695e+01    4.47041e-06


DD  step 54194999  vol min/aver 0.643  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       54195000   108390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56015e+03    2.44434e+04    1.66229e+04    1.35321e+03   -4.24396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29876e+03    1.40365e+05    4.73400e+05   -2.76798e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95316e+04   -2.86696e+06    5.67194e+05   -2.29977e+06    5.06217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.07420e+02    5.29019e+01    4.40811e-06


DD  step 54199999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       54200000   108400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45411e+03    2.37935e+04    1.67204e+04    1.45425e+03   -4.29582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40417e+03    1.41129e+05    4.73541e+05   -2.77727e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94398e+04   -2.86966e+06    5.66994e+05   -2.30266e+06    5.06284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.08812e+02    1.13859e+02    4.51751e-06


DD  step 54204999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       54205000   108410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53598e+03    2.39790e+04    1.64484e+04    1.40743e+03   -4.16759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15783e+03    1.40322e+05    4.72193e+05   -2.76911e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96569e+04   -2.86887e+06    5.65242e+05   -2.30363e+06    5.06353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.07589e+02   -3.65919e+01    4.40502e-06


DD  step 54209999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       54210000   108420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47286e+03    2.45972e+04    1.66136e+04    1.45229e+03   -4.18827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22797e+03    1.40408e+05    4.71566e+05   -2.76797e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94599e+04   -2.86763e+06    5.67261e+05   -2.30036e+06    5.06420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10947e+02   -2.07418e+02   -6.41989e+00    4.40530e-06


DD  step 54214999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       54215000   108430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24593e+03    2.39570e+04    1.66681e+04    1.40920e+03   -4.26257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25086e+03    1.40280e+05    4.72202e+05   -2.77331e+04   -3.52711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.86952e+06    5.66760e+05   -2.30276e+06    5.06483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10672e+02   -2.08219e+02    5.86637e+01    4.45353e-06


DD  step 54219999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       54220000   108440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24452e+03    2.39455e+04    1.66578e+04    1.43383e+03   -4.18741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29615e+03    1.40719e+05    4.70993e+05   -2.77162e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96549e+04   -2.86994e+06    5.65830e+05   -2.30411e+06    5.06548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07965e+02   -2.58605e+01    4.36604e-06


DD  step 54224999  vol min/aver 0.713  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       54225000   108450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51875e+03    2.43189e+04    1.64239e+04    1.43431e+03   -4.19922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13788e+03    1.40352e+05    4.70070e+05   -2.76990e+04   -3.52541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96107e+04   -2.86944e+06    5.65386e+05   -2.30405e+06    5.06618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.07707e+02   -5.08891e+01    4.53220e-06


DD  step 54229999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       54230000   108460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71965e+03    2.45256e+04    1.67072e+04    1.44424e+03   -4.41677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26729e+03    1.40459e+05    4.78217e+05   -2.77778e+04   -3.53527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93238e+04   -2.87080e+06    5.65235e+05   -2.30556e+06    5.06688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.08889e+02    1.58953e+02    4.59447e-06


DD  step 54234999  vol min/aver 0.664  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       54235000   108470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25428e+03    2.42951e+04    1.66813e+04    1.37902e+03   -4.32234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08597e+03    1.40497e+05    4.73705e+05   -2.77539e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94734e+04   -2.87149e+06    5.65327e+05   -2.30616e+06    5.06748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.08531e+02    5.06800e+01    4.49936e-06


DD  step 54239999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       54240000   108480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43177e+03    2.41819e+04    1.64890e+04    1.51397e+03   -4.27255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12706e+03    1.41008e+05    4.74624e+05   -2.77342e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94992e+04   -2.87230e+06    5.66742e+05   -2.30556e+06    5.06814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.08234e+02    2.11107e+01    4.53739e-06


DD  step 54244999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       54245000   108490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34274e+03    2.39333e+04    1.66696e+04    1.36207e+03   -4.27473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40010e+03    1.40445e+05    4.70746e+05   -2.77280e+04   -3.52387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94751e+04   -2.86750e+06    5.63546e+05   -2.30395e+06    5.06879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.08142e+02    1.78186e+01    4.51769e-06


DD  step 54249999  vol min/aver 0.705  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       54250000   108500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56757e+03    2.39806e+04    1.66811e+04    1.45338e+03   -4.24867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27332e+03    1.40721e+05    4.72084e+05   -2.77679e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94058e+04   -2.87124e+06    5.67583e+05   -2.30366e+06    5.06949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11124e+02   -2.08740e+02    7.85802e+00    4.51453e-06


DD  step 54254999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       54255000   108510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36535e+03    2.38552e+04    1.64911e+04    1.32558e+03   -4.18192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17952e+03    1.41170e+05    4.71464e+05   -2.77387e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95105e+04   -2.87376e+06    5.62991e+05   -2.31077e+06    5.07017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08606e+02   -2.08302e+02   -5.52227e+01    4.46374e-06


DD  step 54259999  vol min/aver 0.693  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       54260000   108520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64848e+03    2.38356e+04    1.65840e+04    1.50175e+03   -4.28839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24413e+03    1.40744e+05    4.73667e+05   -2.77062e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95901e+04   -2.86727e+06    5.68694e+05   -2.29858e+06    5.07076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11733e+02   -2.07816e+02    6.59718e+01    4.55313e-06


DD  step 54264999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       54265000   108530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51828e+03    2.41997e+04    1.68401e+04    1.51135e+03   -4.19447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30144e+03    1.40606e+05    4.73419e+05   -2.77297e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94230e+04   -2.86959e+06    5.66016e+05   -2.30358e+06    5.07152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08168e+02    6.65262e+01    4.41971e-06


DD  step 54269999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       54270000   108540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49252e+03    2.34372e+04    1.67254e+04    1.49132e+03   -4.18333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28951e+03    1.41167e+05    4.73289e+05   -2.76962e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93573e+04   -2.87179e+06    5.66689e+05   -2.30510e+06    5.07211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.07665e+02    1.33424e+00    4.54546e-06


DD  step 54274999  vol min/aver 0.706  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       54275000   108550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50591e+03    2.37774e+04    1.65899e+04    1.49312e+03   -4.20963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25913e+03    1.40441e+05    4.75386e+05   -2.77296e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95375e+04   -2.87222e+06    5.65522e+05   -2.30669e+06    5.07281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.08165e+02    5.15264e+01    4.38119e-06


DD  step 54279999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       54280000   108560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54864e+03    2.41102e+04    1.64941e+04    1.48741e+03   -4.26671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21214e+03    1.41070e+05    4.72410e+05   -2.77151e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94449e+04   -2.86911e+06    5.66435e+05   -2.30267e+06    5.07345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.07949e+02    9.97250e+00    4.54775e-06

Writing checkpoint, step 54281350 at Mon Sep 11 19:46:54 2023



DD  step 54284999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       54285000   108570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40965e+03    2.42844e+04    1.67782e+04    1.42036e+03   -4.12612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18061e+03    1.41032e+05    4.72366e+05   -2.77216e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96615e+04   -2.86912e+06    5.64838e+05   -2.30428e+06    5.07415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.08046e+02    2.21278e+01    4.54728e-06


DD  step 54289999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       54290000   108580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37710e+03    2.36434e+04    1.64690e+04    1.31798e+03   -4.19308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35410e+03    1.41177e+05    4.74008e+05   -2.77331e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94653e+04   -2.87411e+06    5.63801e+05   -2.31031e+06    5.07486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09051e+02   -2.08218e+02    2.87683e+01    4.44484e-06


DD  step 54294999  vol min/aver 0.716  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       54295000   108590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61840e+03    2.41500e+04    1.65872e+04    1.42687e+03   -4.26250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25640e+03    1.39875e+05    4.74084e+05   -2.77032e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95503e+04   -2.86983e+06    5.67313e+05   -2.30252e+06    5.07546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10976e+02   -2.07770e+02    8.22616e+01    4.52280e-06


DD  step 54299999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       54300000   108600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60321e+03    2.37978e+04    1.67027e+04    1.36257e+03   -4.22769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22494e+03    1.40564e+05    4.74109e+05   -2.77643e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95271e+04   -2.87157e+06    5.66170e+05   -2.30540e+06    5.07614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.08687e+02    1.04712e+02    4.44804e-06


DD  step 54304999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       54305000   108610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79477e+03    2.41519e+04    1.66617e+04    1.40849e+03   -4.32112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11471e+03    1.40714e+05    4.69302e+05   -2.77292e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95878e+04   -2.87173e+06    5.63948e+05   -2.30778e+06    5.07685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09131e+02   -2.08160e+02   -1.33811e+02    4.37306e-06


DD  step 54309999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       54310000   108620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39528e+03    2.39044e+04    1.65600e+04    1.51159e+03   -4.11559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26164e+03    1.41064e+05    4.71310e+05   -2.77413e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92753e+04   -2.87168e+06    5.66758e+05   -2.30492e+06    5.07744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.08341e+02   -3.62312e+01    4.50131e-06


DD  step 54314999  vol min/aver 0.705  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       54315000   108630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54827e+03    2.39130e+04    1.64875e+04    1.37386e+03   -4.36342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11752e+03    1.41320e+05    4.72638e+05   -2.77746e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94253e+04   -2.87220e+06    5.66879e+05   -2.30532e+06    5.07814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.08841e+02    3.93914e+01    4.41559e-06


DD  step 54319999  vol min/aver 0.713  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       54320000   108640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88735e+03    2.40417e+04    1.68321e+04    1.37829e+03   -4.33625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27286e+03    1.40779e+05    4.70397e+05   -2.77283e+04   -3.52444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93241e+04   -2.86759e+06    5.67077e+05   -2.30051e+06    5.07882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10846e+02   -2.08147e+02   -4.64386e+01    4.52244e-06


DD  step 54324999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       54325000   108650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61529e+03    2.41545e+04    1.66230e+04    1.43109e+03   -4.23440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17421e+03    1.40755e+05    4.75411e+05   -2.77027e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94009e+04   -2.86876e+06    5.65706e+05   -2.30306e+06    5.07950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.07762e+02    7.58385e+01    4.62560e-06


DD  step 54329999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       54330000   108660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62898e+03    2.46253e+04    1.66755e+04    1.43984e+03   -4.27783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20102e+03    1.40534e+05    4.72683e+05   -2.77193e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93412e+04   -2.87078e+06    5.66139e+05   -2.30465e+06    5.08019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.08011e+02   -7.94353e+00    4.43666e-06


DD  step 54334999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       54335000   108670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46013e+03    2.39130e+04    1.67226e+04    1.37976e+03   -4.35159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19517e+03    1.41061e+05    4.70058e+05   -2.76783e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93623e+04   -2.87060e+06    5.65520e+05   -2.30508e+06    5.08079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.07397e+02   -4.66189e+01    4.50333e-06


DD  step 54339999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       54340000   108680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76457e+03    2.35915e+04    1.65220e+04    1.44523e+03   -4.20173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15753e+03    1.40278e+05    4.73288e+05   -2.77223e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95946e+04   -2.87107e+06    5.65092e+05   -2.30597e+06    5.08144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.08056e+02   -4.31519e+00    4.44863e-06


DD  step 54344999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       54345000   108690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37783e+03    2.38250e+04    1.66813e+04    1.49665e+03   -4.26629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18558e+03    1.41103e+05    4.75846e+05   -2.77370e+04   -3.53461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95830e+04   -2.87252e+06    5.66969e+05   -2.30555e+06    5.08210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.08277e+02    6.80044e+01    4.45863e-06


DD  step 54349999  vol min/aver 0.712  load imb.: force  3.6%  pme mesh/force 0.558
           Step           Time
       54350000   108700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20029e+03    2.39489e+04    1.67211e+04    1.45684e+03   -4.35243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33445e+03    1.41754e+05    4.74016e+05   -2.76904e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87026e+06    5.64980e+05   -2.30528e+06    5.08278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.07579e+02    2.62708e+01    4.60273e-06


DD  step 54354999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       54355000   108710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65392e+03    2.39779e+04    1.68171e+04    1.38382e+03   -4.22913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12586e+03    1.41299e+05    4.74838e+05   -2.76803e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95816e+04   -2.86675e+06    5.66589e+05   -2.30016e+06    5.08342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07427e+02    3.03417e+01    4.49201e-06


DD  step 54359999  vol min/aver 0.735  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       54360000   108720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85519e+03    2.39391e+04    1.65096e+04    1.42914e+03   -4.16767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01947e+03    1.40901e+05    4.72033e+05   -2.76505e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94675e+04   -2.87174e+06    5.65509e+05   -2.30623e+06    5.08414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.06982e+02   -1.30083e+02    4.46705e-06


DD  step 54364999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       54365000   108730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56165e+03    2.39060e+04    1.66262e+04    1.38600e+03   -4.22310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20247e+03    1.40076e+05    4.72030e+05   -2.77276e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93240e+04   -2.87052e+06    5.66131e+05   -2.30439e+06    5.08476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.08135e+02    1.25096e+01    4.37445e-06


DD  step 54369999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       54370000   108740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32113e+03    2.41936e+04    1.66636e+04    1.32122e+03   -4.25179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27290e+03    1.41061e+05    4.74169e+05   -2.77173e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95227e+04   -2.87123e+06    5.64595e+05   -2.30664e+06    5.08548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.07982e+02    2.71387e+01    4.44268e-06


DD  step 54374999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       54375000   108750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55906e+03    2.41598e+04    1.67768e+04    1.46787e+03   -4.26441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26726e+03    1.41060e+05    4.76828e+05   -2.77206e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93280e+04   -2.87119e+06    5.68588e+05   -2.30261e+06    5.08609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11674e+02   -2.08031e+02    8.72899e+01    4.51540e-06


DD  step 54379999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       54380000   108760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56217e+03    2.37118e+04    1.66596e+04    1.45337e+03   -4.22045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33761e+03    1.41078e+05    4.71877e+05   -2.76977e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94459e+04   -2.86899e+06    5.65268e+05   -2.30373e+06    5.08675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.07688e+02    1.00105e+01    4.46592e-06


DD  step 54384999  vol min/aver 0.730  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       54385000   108770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27579e+03    2.40345e+04    1.66409e+04    1.40962e+03   -4.09913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19136e+03    1.41292e+05    4.71921e+05   -2.77039e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93551e+04   -2.86964e+06    5.65823e+05   -2.30382e+06    5.08734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.07780e+02    2.85431e+00    4.42748e-06


DD  step 54389999  vol min/aver 0.711  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       54390000   108780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87838e+03    2.34358e+04    1.65441e+04    1.36385e+03   -4.25925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36008e+03    1.40679e+05    4.74792e+05   -2.76980e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95585e+04   -2.87161e+06    5.65436e+05   -2.30617e+06    5.08802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.07692e+02    1.41421e+01    4.42275e-06


DD  step 54394999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       54395000   108790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57723e+03    2.42579e+04    1.66866e+04    1.40974e+03   -4.29791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24792e+03    1.41307e+05    4.73676e+05   -2.76863e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94462e+04   -2.86772e+06    5.64717e+05   -2.30301e+06    5.08873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.07517e+02    3.94968e+01    4.34416e-06


DD  step 54399999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       54400000   108800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22242e+03    2.38667e+04    1.67093e+04    1.41696e+03   -4.08178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30192e+03    1.40961e+05    4.74049e+05   -2.77685e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93987e+04   -2.87173e+06    5.65153e+05   -2.30658e+06    5.08936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.08749e+02    9.54947e+01    4.42117e-06


DD  step 54404999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       54405000   108810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49707e+03    2.37342e+04    1.68442e+04    1.44323e+03   -4.32089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32696e+03    1.40906e+05    4.70111e+05   -2.77295e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95812e+04   -2.87017e+06    5.64614e+05   -2.30556e+06    5.09003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.08165e+02   -3.05715e+01    4.53706e-06


DD  step 54409999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       54410000   108820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41417e+03    2.35335e+04    1.68617e+04    1.50244e+03   -4.24920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41350e+03    1.40758e+05    4.74308e+05   -2.77619e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92609e+04   -2.87052e+06    5.65271e+05   -2.30525e+06    5.09071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.08651e+02    8.27651e+01    4.57827e-06

Writing checkpoint, step 54411100 at Mon Sep 11 20:01:54 2023



DD  step 54414999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       54415000   108830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76644e+03    2.40560e+04    1.66229e+04    1.41005e+03   -4.36099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12154e+03    1.40467e+05    4.70529e+05   -2.77308e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96011e+04   -2.87080e+06    5.64158e+05   -2.30664e+06    5.09138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09246e+02   -2.08184e+02   -1.02749e+02    4.43332e-06


DD  step 54419999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       54420000   108840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60177e+03    2.44863e+04    1.64417e+04    1.44331e+03   -4.21736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32973e+03    1.40586e+05    4.75469e+05   -2.76947e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96159e+04   -2.86957e+06    5.66266e+05   -2.30330e+06    5.09202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.07643e+02    9.18560e+01    4.52427e-06


DD  step 54424999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       54425000   108850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48182e+03    2.39964e+04    1.66317e+04    1.41981e+03   -4.23125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29406e+03    1.41120e+05    4.70576e+05   -2.77486e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93472e+04   -2.87112e+06    5.65972e+05   -2.30515e+06    5.09267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.08450e+02   -1.82189e+01    4.36564e-06


DD  step 54429999  vol min/aver 0.671  load imb.: force  3.9%  pme mesh/force 0.572
           Step           Time
       54430000   108860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59703e+03    2.37362e+04    1.66431e+04    1.44667e+03   -4.30064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16730e+03    1.40914e+05    4.72349e+05   -2.77271e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94170e+04   -2.87154e+06    5.64943e+05   -2.30660e+06    5.09338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.08128e+02   -4.24312e+01    4.45262e-06


DD  step 54434999  vol min/aver 0.671  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       54435000   108870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63182e+03    2.35696e+04    1.66462e+04    1.27543e+03   -4.29717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12732e+03    1.41464e+05    4.74687e+05   -2.77624e+04   -3.53426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93248e+04   -2.87360e+06    5.63590e+05   -2.31001e+06    5.09404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08935e+02   -2.08657e+02    5.36226e+00    4.42327e-06


DD  step 54439999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       54440000   108880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55405e+03    2.40636e+04    1.64239e+04    1.41915e+03   -4.27003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29154e+03    1.41214e+05    4.72838e+05   -2.77520e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93229e+04   -2.87042e+06    5.67002e+05   -2.30342e+06    5.09475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.08502e+02    3.12664e+01    4.48657e-06


DD  step 54444999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       54445000   108890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56416e+03    2.43432e+04    1.64725e+04    1.43972e+03   -4.17647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24778e+03    1.40591e+05    4.72485e+05   -2.77814e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93252e+04   -2.87142e+06    5.64714e+05   -2.30671e+06    5.09540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.08943e+02    3.49200e+01    4.42131e-06


DD  step 54449999  vol min/aver 0.691  load imb.: force  1.7%  pme mesh/force 0.560
           Step           Time
       54450000   108900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30253e+03    2.40257e+04    1.67644e+04    1.39306e+03   -4.28970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15984e+03    1.41378e+05    4.68125e+05   -2.76730e+04   -3.52441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94907e+04   -2.86973e+06    5.65754e+05   -2.30398e+06    5.09605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.07318e+02   -1.05853e+02    4.52018e-06


DD  step 54454999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       54455000   108910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36741e+03    2.37492e+04    1.63769e+04    1.40769e+03   -4.20606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30325e+03    1.41160e+05    4.70278e+05   -2.76871e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94749e+04   -2.87040e+06    5.62783e+05   -2.30762e+06    5.09675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08492e+02   -2.07528e+02   -6.18902e+01    4.32305e-06


DD  step 54459999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       54460000   108920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37093e+03    2.40079e+04    1.66526e+04    1.41910e+03   -4.25628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20397e+03    1.41189e+05    4.68975e+05   -2.77016e+04   -3.52418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94398e+04   -2.86888e+06    5.63683e+05   -2.30520e+06    5.09743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08986e+02   -2.07747e+02   -8.29561e+01    4.46012e-06


DD  step 54464999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       54465000   108930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62485e+03    2.39222e+04    1.67141e+04    1.37077e+03   -4.18578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21638e+03    1.40668e+05    4.71165e+05   -2.77696e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94239e+04   -2.87323e+06    5.65176e+05   -2.30806e+06    5.09808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.08766e+02   -9.78278e+01    4.57100e-06


DD  step 54469999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       54470000   108940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43920e+03    2.43659e+04    1.67478e+04    1.40897e+03   -4.15491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30959e+03    1.41288e+05    4.72782e+05   -2.77183e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95790e+04   -2.87055e+06    5.65706e+05   -2.30484e+06    5.09878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.07996e+02    2.80101e+01    4.45732e-06


DD  step 54474999  vol min/aver 0.691  load imb.: force  4.4%  pme mesh/force 0.592
           Step           Time
       54475000   108950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44220e+03    2.38993e+04    1.65607e+04    1.50266e+03   -4.30356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20216e+03    1.41049e+05    4.75189e+05   -2.77381e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93006e+04   -2.87161e+06    5.66842e+05   -2.30477e+06    5.09940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.08293e+02    1.02526e+02    4.52196e-06


DD  step 54479999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       54480000   108960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64869e+03    2.39763e+04    1.66356e+04    1.41096e+03   -4.15625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23664e+03    1.40913e+05    4.71892e+05   -2.76670e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91650e+04   -2.87355e+06    5.66485e+05   -2.30706e+06    5.10010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.07228e+02   -3.83758e+01    4.59883e-06


DD  step 54484999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.589
           Step           Time
       54485000   108970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56584e+03    2.38283e+04    1.64828e+04    1.42911e+03   -4.31503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25257e+03    1.40434e+05    4.74060e+05   -2.77192e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96404e+04   -2.87206e+06    5.66090e+05   -2.30597e+06    5.10074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.08010e+02    1.25979e+01    4.49736e-06


DD  step 54489999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       54490000   108980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25047e+03    2.40864e+04    1.65578e+04    1.49278e+03   -4.30683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31034e+03    1.41382e+05    4.74232e+05   -2.77499e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93856e+04   -2.86918e+06    5.65709e+05   -2.30347e+06    5.10139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.08470e+02    1.17680e+02    4.46197e-06


DD  step 54494999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       54495000   108990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63033e+03    2.39737e+04    1.69006e+04    1.34300e+03   -4.25589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11612e+03    1.41155e+05    4.74444e+05   -2.77083e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93535e+04   -2.87100e+06    5.66143e+05   -2.30485e+06    5.10202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.07847e+02    6.64747e+01    4.52276e-06


DD  step 54499999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       54500000   109000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54772e+03    2.39062e+04    1.66766e+04    1.44254e+03   -4.34506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25662e+03    1.40827e+05    4.71132e+05   -2.77033e+04   -3.52509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96688e+04   -2.86768e+06    5.66556e+05   -2.30112e+06    5.10270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.07771e+02   -5.07755e+00    4.48860e-06


DD  step 54504999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       54505000   109010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39049e+03    2.40013e+04    1.66468e+04    1.51533e+03   -4.26321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35343e+03    1.40502e+05    4.75083e+05   -2.77047e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96761e+04   -2.87163e+06    5.65696e+05   -2.30593e+06    5.10334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07792e+02    8.54595e+01    4.52375e-06


DD  step 54509999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       54510000   109020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52535e+03    2.32061e+04    1.65960e+04    1.43150e+03   -4.20142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31622e+03    1.41501e+05    4.69860e+05   -2.76674e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92834e+04   -2.87097e+06    5.65512e+05   -2.30546e+06    5.10400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.07234e+02   -6.01211e+01    4.39263e-06


DD  step 54514999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       54515000   109030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33080e+03    2.35423e+04    1.65083e+04    1.42978e+03   -4.19204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14496e+03    1.41169e+05    4.74868e+05   -2.77506e+04   -3.53415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92347e+04   -2.87386e+06    5.64661e+05   -2.30920e+06    5.10466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.08481e+02    6.85166e+01    4.50864e-06


DD  step 54519999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       54520000   109040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66697e+03    2.44874e+04    1.64654e+04    1.48723e+03   -4.32016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22883e+03    1.40776e+05    4.73152e+05   -2.77271e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93448e+04   -2.86933e+06    5.66548e+05   -2.30278e+06    5.10534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.08129e+02    6.34030e+01    4.39431e-06


DD  step 54524999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       54525000   109050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80929e+03    2.37608e+04    1.64575e+04    1.34753e+03   -4.16346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29552e+03    1.40185e+05    4.73094e+05   -2.76966e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94348e+04   -2.87150e+06    5.63712e+05   -2.30779e+06    5.10600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09001e+02   -2.07671e+02   -1.58504e+01    4.45352e-06


DD  step 54529999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       54530000   109060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41437e+03    2.39270e+04    1.65351e+04    1.49094e+03   -4.23509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37129e+03    1.41017e+05    4.70941e+05   -2.77580e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94644e+04   -2.87147e+06    5.66658e+05   -2.30481e+06    5.10665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.08591e+02    3.77883e+01    4.57600e-06


DD  step 54534999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       54535000   109070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84358e+03    2.38478e+04    1.64558e+04    1.46470e+03   -4.18215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20800e+03    1.40876e+05    4.73009e+05   -2.76954e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92798e+04   -2.87143e+06    5.64663e+05   -2.30676e+06    5.10735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.07653e+02   -4.36655e+01    4.44011e-06


DD  step 54539999  vol min/aver 0.703  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       54540000   109080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68241e+03    2.38446e+04    1.65824e+04    1.51704e+03   -4.30087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25895e+03    1.40365e+05    4.72489e+05   -2.76975e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95672e+04   -2.86958e+06    5.67655e+05   -2.30192e+06    5.10795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.07685e+02   -3.88665e+01    4.53313e-06

Writing checkpoint, step 54540850 at Mon Sep 11 20:16:54 2023



DD  step 54544999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       54545000   109090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38526e+03    2.38688e+04    1.68279e+04    1.44358e+03   -4.20671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21170e+03    1.41370e+05    4.73322e+05   -2.76818e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93122e+04   -2.87253e+06    5.66126e+05   -2.30640e+06    5.10865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.07450e+02   -2.74840e+01    4.48230e-06


DD  step 54549999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       54550000   109100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51684e+03    2.39608e+04    1.66643e+04    1.45478e+03   -4.21811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31260e+03    1.40820e+05    4.69717e+05   -2.76993e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.86970e+06    5.66332e+05   -2.30337e+06    5.10929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.07711e+02   -3.62805e+01    4.44417e-06


DD  step 54554999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       54555000   109110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56718e+03    2.34530e+04    1.67009e+04    1.46348e+03   -4.03368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23448e+03    1.41664e+05    4.76241e+05   -2.77956e+04   -3.53490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93598e+04   -2.87204e+06    5.66717e+05   -2.30533e+06    5.10997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.09156e+02    1.22218e+02    4.38149e-06


DD  step 54559999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       54560000   109120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36689e+03    2.36553e+04    1.63452e+04    1.41171e+03   -4.25533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11142e+03    1.40981e+05    4.71434e+05   -2.76530e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95838e+04   -2.87314e+06    5.65092e+05   -2.30805e+06    5.11059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.07019e+02   -9.23080e+01    4.51852e-06


DD  step 54564999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       54565000   109130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49084e+03    2.37249e+04    1.66071e+04    1.49550e+03   -4.18479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22828e+03    1.40827e+05    4.73045e+05   -2.76784e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94297e+04   -2.86972e+06    5.65412e+05   -2.30431e+06    5.11124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.07399e+02   -2.86713e+01    4.50806e-06


DD  step 54569999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       54570000   109140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61943e+03    2.42849e+04    1.67639e+04    1.55040e+03   -4.15279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16030e+03    1.41160e+05    4.72347e+05   -2.77156e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94028e+04   -2.86788e+06    5.66450e+05   -2.30143e+06    5.11197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.07956e+02    1.56193e+01    4.35368e-06


DD  step 54574999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       54575000   109150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38021e+03    2.39155e+04    1.66158e+04    1.41597e+03   -4.19148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26044e+03    1.41053e+05    4.72926e+05   -2.77763e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.87385e+06    5.65398e+05   -2.30845e+06    5.11264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.08867e+02    2.43482e+01    4.59589e-06


DD  step 54579999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       54580000   109160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71442e+03    2.37345e+04    1.65254e+04    1.42918e+03   -4.16435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27665e+03    1.41707e+05    4.71962e+05   -2.76867e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93854e+04   -2.87109e+06    5.66150e+05   -2.30494e+06    5.11328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.07522e+02   -7.28333e+01    4.46579e-06


DD  step 54584999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       54585000   109170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75244e+03    2.36794e+04    1.65148e+04    1.48784e+03   -4.28427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19132e+03    1.40736e+05    4.71828e+05   -2.77719e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94444e+04   -2.87315e+06    5.64636e+05   -2.30851e+06    5.11392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.08800e+02   -2.09409e+01    4.37053e-06


DD  step 54589999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       54590000   109180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48632e+03    2.42043e+04    1.65969e+04    1.56009e+03   -4.20479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28000e+03    1.41104e+05    4.71146e+05   -2.77104e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95744e+04   -2.86965e+06    5.65586e+05   -2.30406e+06    5.11461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.07878e+02   -4.03430e+01    4.54719e-06


DD  step 54594999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       54595000   109190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78166e+03    2.34506e+04    1.64828e+04    1.43228e+03   -4.17094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24454e+03    1.40663e+05    4.72197e+05   -2.77146e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95931e+04   -2.86911e+06    5.64840e+05   -2.30427e+06    5.11526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07941e+02   -1.28190e+01    4.46472e-06


DD  step 54599999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       54600000   109200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38811e+03    2.37094e+04    1.65495e+04    1.46357e+03   -4.27804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40150e+03    1.41010e+05    4.72306e+05   -2.76952e+04   -3.52671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95193e+04   -2.86833e+06    5.64840e+05   -2.30349e+06    5.11591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07650e+02   -1.89353e+01    4.53306e-06


DD  step 54604999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       54605000   109210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58346e+03    2.42476e+04    1.65023e+04    1.40319e+03   -4.28577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22693e+03    1.40536e+05    4.69569e+05   -2.77004e+04   -3.52461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93697e+04   -2.86916e+06    5.65361e+05   -2.30380e+06    5.11661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.07728e+02   -7.12816e+01    4.43160e-06


DD  step 54609999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       54610000   109220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76967e+03    2.38287e+04    1.69986e+04    1.43991e+03   -4.22960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08099e+03    1.40867e+05    4.71556e+05   -2.76951e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94771e+04   -2.86804e+06    5.64720e+05   -2.30332e+06    5.11729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.07649e+02   -9.11647e+00    4.54466e-06


DD  step 54614999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       54615000   109230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53010e+03    2.38408e+04    1.66705e+04    1.48228e+03   -4.19891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22493e+03    1.40979e+05    4.73799e+05   -2.77435e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93090e+04   -2.86900e+06    5.65273e+05   -2.30373e+06    5.11797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.08374e+02    7.13909e+01    4.42187e-06


DD  step 54619999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       54620000   109240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42781e+03    2.40902e+04    1.64726e+04    1.39272e+03   -4.20512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23307e+03    1.40776e+05    4.73646e+05   -2.77599e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92801e+04   -2.87324e+06    5.66528e+05   -2.30671e+06    5.11862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.08621e+02    4.72014e+01    4.42749e-06


DD  step 54624999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       54625000   109250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57446e+03    2.39232e+04    1.66146e+04    1.43155e+03   -4.18575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18485e+03    1.40774e+05    4.75123e+05   -2.77362e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94641e+04   -2.87296e+06    5.65928e+05   -2.30703e+06    5.11932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.08264e+02    6.25291e+01    4.39030e-06


DD  step 54629999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       54630000   109260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51828e+03    2.43053e+04    1.66073e+04    1.45179e+03   -4.20697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19118e+03    1.40861e+05    4.73810e+05   -2.76755e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94502e+04   -2.86810e+06    5.63131e+05   -2.30497e+06    5.12003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08683e+02   -2.07356e+02    1.78530e+01    4.51591e-06


DD  step 54634999  vol min/aver 0.687  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       54635000   109270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75177e+03    2.40548e+04    1.66072e+04    1.46054e+03   -4.23824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18460e+03    1.40703e+05    4.69861e+05   -2.76426e+04   -3.52322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97082e+04   -2.86677e+06    5.65006e+05   -2.30176e+06    5.12067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.06863e+02   -1.02125e+02    4.62136e-06


DD  step 54639999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       54640000   109280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40035e+03    2.37644e+04    1.66984e+04    1.42946e+03   -4.20142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33658e+03    1.41101e+05    4.71463e+05   -2.77331e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91785e+04   -2.87235e+06    5.65841e+05   -2.30650e+06    5.12129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.08218e+02   -8.64455e+00    4.52944e-06


DD  step 54644999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       54645000   109290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64161e+03    2.38755e+04    1.65061e+04    1.34598e+03   -4.17152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30283e+03    1.40857e+05    4.72930e+05   -2.77065e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93239e+04   -2.86991e+06    5.67034e+05   -2.30288e+06    5.12198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.07820e+02   -9.33533e-02    4.50543e-06


DD  step 54649999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       54650000   109300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59256e+03    2.38961e+04    1.68711e+04    1.53832e+03   -4.27773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29600e+03    1.40936e+05    4.73623e+05   -2.77388e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95874e+04   -2.87119e+06    5.66347e+05   -2.30484e+06    5.12269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.08304e+02    4.43771e+01    4.48283e-06


DD  step 54654999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       54655000   109310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63803e+03    2.38337e+04    1.63302e+04    1.34982e+03   -4.16507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29835e+03    1.40981e+05    4.71302e+05   -2.77877e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95995e+04   -2.87161e+06    5.65064e+05   -2.30654e+06    5.12339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.09038e+02   -1.44882e+01    4.46383e-06


DD  step 54659999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       54660000   109320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49020e+03    2.39893e+04    1.66421e+04    1.34918e+03   -4.18111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32642e+03    1.41025e+05    4.74197e+05   -2.76992e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95441e+04   -2.86871e+06    5.64906e+05   -2.30380e+06    5.12403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.07710e+02    4.53214e+01    4.46158e-06


DD  step 54664999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       54665000   109330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45396e+03    2.40067e+04    1.64584e+04    1.52969e+03   -4.33191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26551e+03    1.41045e+05    4.76270e+05   -2.77182e+04   -3.53418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92302e+04   -2.87197e+06    5.64752e+05   -2.30722e+06    5.12466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.07994e+02    9.72453e+01    4.46240e-06


DD  step 54669999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       54670000   109340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40787e+03    2.36943e+04    1.66144e+04    1.52783e+03   -4.19798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19627e+03    1.41299e+05    4.76621e+05   -2.77105e+04   -3.53673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92654e+04   -2.87401e+06    5.65151e+05   -2.30886e+06    5.12529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.07879e+02    9.52072e+01    4.54273e-06

Writing checkpoint, step 54670650 at Mon Sep 11 20:31:54 2023



DD  step 54674999  vol min/aver 0.690  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       54675000   109350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41773e+03    2.38716e+04    1.65206e+04    1.41167e+03   -4.19210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20109e+03    1.40917e+05    4.75166e+05   -2.77350e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96373e+04   -2.87192e+06    5.66461e+05   -2.30546e+06    5.12598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.08247e+02    8.80912e+01    4.34851e-06


DD  step 54679999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       54680000   109360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85534e+03    2.43152e+04    1.64659e+04    1.37472e+03   -4.12225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08618e+03    1.40821e+05    4.68494e+05   -2.77169e+04   -3.52220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94155e+04   -2.86721e+06    5.63704e+05   -2.30351e+06    5.12668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08997e+02   -2.07976e+02   -1.09005e+02    4.51458e-06


DD  step 54684999  vol min/aver 0.660  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       54685000   109370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64396e+03    2.40906e+04    1.65930e+04    1.47136e+03   -4.10322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04874e+03    1.41343e+05    4.72058e+05   -2.76724e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96613e+04   -2.86889e+06    5.63955e+05   -2.30493e+06    5.12729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09135e+02   -2.07309e+02   -6.09094e+01    4.41538e-06


DD  step 54689999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       54690000   109380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53782e+03    2.39593e+04    1.67114e+04    1.48395e+03   -4.25507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34785e+03    1.41157e+05    4.71275e+05   -2.77603e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95267e+04   -2.87149e+06    5.67620e+05   -2.30387e+06    5.12797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11144e+02   -2.08626e+02   -1.04815e+01    4.42544e-06


DD  step 54694999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       54695000   109390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44371e+03    2.37012e+04    1.65580e+04    1.36547e+03   -4.08122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16478e+03    1.41637e+05    4.73497e+05   -2.77202e+04   -3.53216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94705e+04   -2.87212e+06    5.66099e+05   -2.30602e+06    5.12860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.08025e+02    1.16068e+01    4.38538e-06


DD  step 54699999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       54700000   109400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80078e+03    2.39073e+04    1.65436e+04    1.39321e+03   -4.06403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19152e+03    1.41313e+05    4.69697e+05   -2.77064e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90789e+04   -2.86996e+06    5.66962e+05   -2.30300e+06    5.12930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.07818e+02   -7.94274e+01    4.49352e-06


DD  step 54704999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       54705000   109410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43742e+03    2.35468e+04    1.68703e+04    1.36740e+03   -4.20986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26409e+03    1.41319e+05    4.71899e+05   -2.77231e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93787e+04   -2.87228e+06    5.64459e+05   -2.30782e+06    5.12999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.08069e+02   -2.70541e+01    4.49856e-06


DD  step 54709999  vol min/aver 0.699  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       54710000   109420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66408e+03    2.41057e+04    1.66342e+04    1.37819e+03   -4.27114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23904e+03    1.40957e+05    4.68527e+05   -2.77102e+04   -3.52270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94194e+04   -2.86776e+06    5.67904e+05   -2.29986e+06    5.13065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11299e+02   -2.07876e+02   -1.00673e+02    4.48392e-06


DD  step 54714999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       54715000   109430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27218e+03    2.40326e+04    1.66262e+04    1.47173e+03   -4.21060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34013e+03    1.41253e+05    4.75044e+05   -2.76879e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94805e+04   -2.87068e+06    5.67146e+05   -2.30353e+06    5.13131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.07542e+02    7.76799e+01    4.38423e-06


DD  step 54719999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       54720000   109440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57829e+03    2.36685e+04    1.67403e+04    1.48854e+03   -4.25058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18116e+03    1.41275e+05    4.74070e+05   -2.76929e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95080e+04   -2.86876e+06    5.64909e+05   -2.30385e+06    5.13198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.07615e+02    6.88896e+00    4.57249e-06


DD  step 54724999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       54725000   109450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53196e+03    2.40278e+04    1.66772e+04    1.37807e+03   -4.20872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18446e+03    1.40699e+05    4.74738e+05   -2.77349e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.87137e+06    5.67485e+05   -2.30388e+06    5.13261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11070e+02   -2.08245e+02    5.21272e+01    4.46835e-06


DD  step 54729999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       54730000   109460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47064e+03    2.37745e+04    1.65230e+04    1.51811e+03   -4.19571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20897e+03    1.40834e+05    4.71713e+05   -2.76885e+04   -3.52515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95409e+04   -2.86746e+06    5.67754e+05   -2.29970e+06    5.13324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11218e+02   -2.07550e+02   -3.88134e+01    4.53387e-06


DD  step 54734999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       54735000   109470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72566e+03    2.41536e+04    1.65374e+04    1.40637e+03   -4.25277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24151e+03    1.40842e+05    4.75610e+05   -2.77190e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93834e+04   -2.87151e+06    5.67762e+05   -2.30375e+06    5.13396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11222e+02   -2.08007e+02    3.17635e+01    4.46247e-06


DD  step 54739999  vol min/aver 0.713  load imb.: force  2.0%  pme mesh/force 0.573
           Step           Time
       54740000   109480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34658e+03    2.42781e+04    1.66183e+04    1.50052e+03   -4.18748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26208e+03    1.41031e+05    4.72691e+05   -2.76577e+04   -3.52744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93492e+04   -2.86821e+06    5.64992e+05   -2.30321e+06    5.13464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.07089e+02    4.81431e+01    4.51038e-06


DD  step 54744999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       54745000   109490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58634e+03    2.42237e+04    1.66241e+04    1.37726e+03   -4.19318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17955e+03    1.40929e+05    4.72422e+05   -2.77204e+04   -3.52788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95221e+04   -2.86893e+06    5.65775e+05   -2.30316e+06    5.13529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.08027e+02    7.04825e+00    4.37988e-06


DD  step 54749999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       54750000   109500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34171e+03    2.39752e+04    1.66621e+04    1.35355e+03   -4.17748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06406e+03    1.40715e+05    4.75342e+05   -2.76610e+04   -3.53405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94278e+04   -2.87301e+06    5.65053e+05   -2.30795e+06    5.13590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.07138e+02   -4.86737e+00    4.50514e-06


DD  step 54754999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       54755000   109510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47871e+03    2.43038e+04    1.65184e+04    1.39557e+03   -4.19597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17216e+03    1.41249e+05    4.72374e+05   -2.76942e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94324e+04   -2.86808e+06    5.67497e+05   -2.30059e+06    5.13658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11077e+02   -2.07635e+02   -1.06775e+01    4.41088e-06


DD  step 54759999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       54760000   109520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52703e+03    2.34826e+04    1.67361e+04    1.36530e+03   -4.13247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16505e+03    1.41020e+05    4.73860e+05   -2.77484e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93828e+04   -2.87114e+06    5.65070e+05   -2.30607e+06    5.13722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.08448e+02    2.29958e+01    4.52176e-06


DD  step 54764999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       54765000   109530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55925e+03    2.39600e+04    1.66103e+04    1.46671e+03   -4.18207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20558e+03    1.40695e+05    4.72043e+05   -2.77366e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93904e+04   -2.87292e+06    5.65773e+05   -2.30715e+06    5.13789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.08271e+02   -5.12880e+01    4.49102e-06


DD  step 54769999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       54770000   109540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49430e+03    2.38140e+04    1.63593e+04    1.49744e+03   -4.25366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25352e+03    1.40773e+05    4.75447e+05   -2.77212e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93978e+04   -2.87088e+06    5.64030e+05   -2.30685e+06    5.13853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.08040e+02    6.20323e+01    4.50476e-06


DD  step 54774999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       54775000   109550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68484e+03    2.40727e+04    1.66743e+04    1.51589e+03   -4.33980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13241e+03    1.41198e+05    4.74716e+05   -2.76719e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94495e+04   -2.87141e+06    5.63688e+05   -2.30773e+06    5.13924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08989e+02   -2.07302e+02   -1.86746e+01    4.38221e-06


DD  step 54779999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       54780000   109560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14939e+03    2.45821e+04    1.64099e+04    1.37262e+03   -4.11721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15141e+03    1.41275e+05    4.73927e+05   -2.77031e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96048e+04   -2.86713e+06    5.64743e+05   -2.30239e+06    5.13989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.07769e+02    9.30461e+01    4.54228e-06


DD  step 54784999  vol min/aver 0.709  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       54785000   109570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71547e+03    2.39079e+04    1.66647e+04    1.40988e+03   -4.13124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08320e+03    1.40750e+05    4.70425e+05   -2.76719e+04   -3.52625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94995e+04   -2.86959e+06    5.66060e+05   -2.30353e+06    5.14051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.07302e+02   -8.10290e+01    4.43296e-06


DD  step 54789999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       54790000   109580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40757e+03    2.39715e+04    1.66136e+04    1.44622e+03   -4.16931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21485e+03    1.41225e+05    4.69756e+05   -2.76774e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97472e+04   -2.87010e+06    5.64408e+05   -2.30570e+06    5.14120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.07383e+02   -1.47582e+02    4.50169e-06


DD  step 54794999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       54795000   109590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70863e+03    2.39107e+04    1.63693e+04    1.39380e+03   -4.33874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21927e+03    1.41088e+05    4.73871e+05   -2.76832e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95561e+04   -2.87137e+06    5.64440e+05   -2.30693e+06    5.14186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.07471e+02   -2.30461e+01    4.38538e-06


DD  step 54799999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       54800000   109600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50282e+03    2.40387e+04    1.64449e+04    1.45220e+03   -4.26403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16389e+03    1.41188e+05    4.71503e+05   -2.77231e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91436e+04   -2.87169e+06    5.66327e+05   -2.30536e+06    5.14252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.08068e+02   -4.41033e+01    4.56767e-06

Writing checkpoint, step 54800500 at Mon Sep 11 20:46:54 2023



DD  step 54804999  vol min/aver 0.717  load imb.: force  3.7%  pme mesh/force 0.580
           Step           Time
       54805000   109610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36386e+03    2.39366e+04    1.66822e+04    1.51023e+03   -4.35721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19157e+03    1.41010e+05    4.74079e+05   -2.76892e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97285e+04   -2.86812e+06    5.64546e+05   -2.30357e+06    5.14318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09459e+02   -2.07561e+02    6.60919e+00    4.52634e-06


DD  step 54809999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       54810000   109620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64075e+03    2.40365e+04    1.65398e+04    1.36251e+03   -4.16323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23406e+03    1.40986e+05    4.71367e+05   -2.77011e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97480e+04   -2.86775e+06    5.66463e+05   -2.30128e+06    5.14384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.07738e+02   -2.58053e+01    4.53468e-06


DD  step 54814999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       54815000   109630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21704e+03    2.42137e+04    1.66108e+04    1.43249e+03   -4.22040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23744e+03    1.41242e+05    4.74313e+05   -2.77000e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92415e+04   -2.87112e+06    5.65700e+05   -2.30542e+06    5.14447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.07722e+02    2.29951e+00    4.61506e-06


DD  step 54819999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       54820000   109640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64915e+03    2.41156e+04    1.68532e+04    1.44183e+03   -4.18789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14607e+03    1.40933e+05    4.74078e+05   -2.76963e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96095e+04   -2.86872e+06    5.64781e+05   -2.30394e+06    5.14514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.07667e+02    3.21159e+01    4.41534e-06


DD  step 54824999  vol min/aver 0.736  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       54825000   109650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27883e+03    2.38878e+04    1.66844e+04    1.48109e+03   -4.19666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28445e+03    1.41188e+05    4.72966e+05   -2.76680e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93575e+04   -2.87220e+06    5.64416e+05   -2.30778e+06    5.14580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.07243e+02   -2.54829e+01    4.48568e-06


DD  step 54829999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       54830000   109660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46021e+03    2.38509e+04    1.66831e+04    1.42185e+03   -4.32977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29960e+03    1.41359e+05    4.72862e+05   -2.77021e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95696e+04   -2.86773e+06    5.65557e+05   -2.30217e+06    5.14644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.07753e+02    5.17593e+01    4.62219e-06


DD  step 54834999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       54835000   109670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53648e+03    2.38482e+04    1.66308e+04    1.43358e+03   -4.08139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23898e+03    1.41150e+05    4.76520e+05   -2.77908e+04   -3.53751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94489e+04   -2.87458e+06    5.66619e+05   -2.30796e+06    5.14710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.09084e+02    1.23063e+02    4.47505e-06


DD  step 54839999  vol min/aver 0.715  load imb.: force  1.7%  pme mesh/force 0.562
           Step           Time
       54840000   109680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22782e+03    2.37700e+04    1.65935e+04    1.44925e+03   -4.24895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36689e+03    1.41379e+05    4.72253e+05   -2.77280e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93607e+04   -2.87267e+06    5.64044e+05   -2.30863e+06    5.14774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09184e+02   -2.08141e+02   -1.18375e+01    4.49679e-06


DD  step 54844999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       54845000   109690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47750e+03    2.40862e+04    1.66046e+04    1.45600e+03   -4.27783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26119e+03    1.40640e+05    4.72054e+05   -2.77106e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92870e+04   -2.87299e+06    5.64734e+05   -2.30826e+06    5.14844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.07881e+02   -6.16180e+01    4.55498e-06


DD  step 54849999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       54850000   109700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80786e+03    2.38178e+04    1.66674e+04    1.38333e+03   -4.21263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23447e+03    1.40869e+05    4.74528e+05   -2.77483e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98063e+04   -2.86830e+06    5.66087e+05   -2.30221e+06    5.14910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.08447e+02    8.29278e+01    4.52720e-06


DD  step 54854999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       54855000   109710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61321e+03    2.34971e+04    1.66647e+04    1.35673e+03   -4.06193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32814e+03    1.41327e+05    4.73770e+05   -2.76875e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94210e+04   -2.87057e+06    5.65001e+05   -2.30557e+06    5.14974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.07535e+02   -8.20175e+00    4.49554e-06


DD  step 54859999  vol min/aver 0.691  load imb.: force  3.8%  pme mesh/force 0.580
           Step           Time
       54860000   109720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69012e+03    2.36436e+04    1.66472e+04    1.43507e+03   -4.09064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20370e+03    1.41088e+05    4.70668e+05   -2.76961e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94763e+04   -2.87047e+06    5.63344e+05   -2.30713e+06    5.15043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08800e+02   -2.07663e+02   -8.40016e+01    4.51701e-06


DD  step 54864999  vol min/aver 0.715  load imb.: force  4.4%  pme mesh/force 0.587
           Step           Time
       54865000   109730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58102e+03    2.43681e+04    1.66964e+04    1.47537e+03   -4.21228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24821e+03    1.41126e+05    4.67892e+05   -2.76490e+04   -3.52132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97386e+04   -2.86605e+06    5.64667e+05   -2.30139e+06    5.15111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.06959e+02   -9.80187e+01    4.46187e-06


DD  step 54869999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       54870000   109740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30871e+03    2.35878e+04    1.66959e+04    1.45793e+03   -4.08619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17438e+03    1.41430e+05    4.71351e+05   -2.77557e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95454e+04   -2.87353e+06    5.63969e+05   -2.30956e+06    5.15171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.08558e+02   -9.45816e+01    4.41922e-06


DD  step 54874999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       54875000   109750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35878e+03    2.40743e+04    1.67924e+04    1.43762e+03   -4.23573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02548e+03    1.41393e+05    4.74851e+05   -2.76826e+04   -3.53432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94381e+04   -2.87287e+06    5.66410e+05   -2.30646e+06    5.15244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.07462e+02   -4.66934e+00    4.68885e-06


DD  step 54879999  vol min/aver 0.708  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       54880000   109760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55504e+03    2.39881e+04    1.66940e+04    1.50700e+03   -4.23487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23167e+03    1.41424e+05    4.73098e+05   -2.77153e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95952e+04   -2.86945e+06    5.64915e+05   -2.30453e+06    5.15312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.07952e+02   -6.40347e+00    4.44878e-06


DD  step 54884999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       54885000   109770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54857e+03    2.43353e+04    1.67167e+04    1.43450e+03   -4.36748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18622e+03    1.40761e+05    4.71218e+05   -2.76949e+04   -3.52549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96245e+04   -2.86773e+06    5.64123e+05   -2.30361e+06    5.15379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.07646e+02   -2.61399e+01    4.58892e-06


DD  step 54889999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       54890000   109780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39464e+03    2.42442e+04    1.68688e+04    1.43809e+03   -4.26593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16832e+03    1.41030e+05    4.73356e+05   -2.77399e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94711e+04   -2.87227e+06    5.65304e+05   -2.30696e+06    5.15438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.08320e+02   -3.26493e+01    4.40421e-06


DD  step 54894999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       54895000   109790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43155e+03    2.38604e+04    1.65354e+04    1.32531e+03   -4.20054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33918e+03    1.40958e+05    4.74366e+05   -2.77526e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94112e+04   -2.87266e+06    5.65295e+05   -2.30737e+06    5.15506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.08511e+02    7.11839e+01    4.41343e-06


DD  step 54899999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       54900000   109800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47079e+03    2.46236e+04    1.66460e+04    1.42397e+03   -4.12096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31824e+03    1.41454e+05    4.72451e+05   -2.76938e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93269e+04   -2.86797e+06    5.64146e+05   -2.30382e+06    5.15575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.07629e+02    5.61028e+01    4.50872e-06


DD  step 54904999  vol min/aver 0.752  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       54905000   109810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53743e+03    2.41187e+04    1.68336e+04    1.42366e+03   -4.12062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12288e+03    1.40870e+05    4.72807e+05   -2.77070e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94486e+04   -2.86820e+06    5.65714e+05   -2.30248e+06    5.15634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.07828e+02    2.24679e+01    4.45986e-06


DD  step 54909999  vol min/aver 0.730  load imb.: force 13.9%  pme mesh/force 0.739
           Step           Time
       54910000   109820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51563e+03    2.37542e+04    1.68157e+04    1.48618e+03   -4.18587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14550e+03    1.40996e+05    4.73747e+05   -2.77137e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93288e+04   -2.87192e+06    5.65991e+05   -2.30593e+06    5.15701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.07928e+02   -1.82292e+01    4.41463e-06


DD  step 54914999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       54915000   109830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55852e+03    2.37498e+04    1.66571e+04    1.39239e+03   -4.15664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29284e+03    1.41157e+05    4.65721e+05   -2.76646e+04   -3.51950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96321e+04   -2.86716e+06    5.65650e+05   -2.30151e+06    5.15772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.07193e+02   -1.38761e+02    4.49313e-06


DD  step 54919999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       54920000   109840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44761e+03    2.38813e+04    1.66131e+04    1.41557e+03   -4.11793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36571e+03    1.41275e+05    4.70690e+05   -2.77366e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94040e+04   -2.87198e+06    5.64781e+05   -2.30720e+06    5.15838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.08270e+02   -2.66473e+01    4.32996e-06


DD  step 54924999  vol min/aver 0.743  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       54925000   109850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57450e+03    2.41308e+04    1.66940e+04    1.47454e+03   -4.17780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23397e+03    1.41338e+05    4.75487e+05   -2.76879e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96784e+04   -2.87050e+06    5.66886e+05   -2.30361e+06    5.15905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10742e+02   -2.07540e+02    3.05744e+01    4.43407e-06


DD  step 54929999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       54930000   109860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46127e+03    2.38812e+04    1.65564e+04    1.46492e+03   -4.22734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24836e+03    1.41229e+05    4.73533e+05   -2.77744e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93280e+04   -2.87133e+06    5.67123e+05   -2.30421e+06    5.15974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10871e+02   -2.08838e+02    3.19583e+01    4.49830e-06

Writing checkpoint, step 54930350 at Mon Sep 11 21:01:54 2023



DD  step 54934999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       54935000   109870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54331e+03    2.41740e+04    1.64771e+04    1.38953e+03   -4.19572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20083e+03    1.41036e+05    4.71562e+05   -2.76976e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95147e+04   -2.87107e+06    5.65741e+05   -2.30533e+06    5.16037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.07686e+02   -4.77448e+01    4.50028e-06


DD  step 54939999  vol min/aver 0.741  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       54940000   109880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63416e+03    2.39916e+04    1.69062e+04    1.50492e+03   -4.21882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29018e+03    1.41313e+05    4.71622e+05   -2.77309e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93956e+04   -2.86909e+06    5.67739e+05   -2.30135e+06    5.16101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11209e+02   -2.08185e+02   -1.42161e+01    4.49675e-06


DD  step 54944999  vol min/aver 0.738  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       54945000   109890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73260e+03    2.35632e+04    1.66456e+04    1.44896e+03   -4.11819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21810e+03    1.41105e+05    4.73494e+05   -2.76787e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94958e+04   -2.86985e+06    5.65259e+05   -2.30459e+06    5.16170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.07403e+02    3.87597e+01    4.44997e-06


DD  step 54949999  vol min/aver 0.742  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       54950000   109900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70201e+03    2.40094e+04    1.66854e+04    1.51754e+03   -4.17179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17095e+03    1.41319e+05    4.68832e+05   -2.77183e+04   -3.52517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93106e+04   -2.86951e+06    5.65355e+05   -2.30416e+06    5.16233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07996e+02   -1.08324e+02    4.41644e-06


DD  step 54954999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       54955000   109910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54566e+03    2.35626e+04    1.65165e+04    1.34027e+03   -4.25881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39232e+03    1.41517e+05    4.72204e+05   -2.77179e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93798e+04   -2.87174e+06    5.67570e+05   -2.30417e+06    5.16299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11116e+02   -2.07991e+02   -1.68324e+01    4.48492e-06


DD  step 54959999  vol min/aver 0.742  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       54960000   109920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35404e+03    2.39119e+04    1.65371e+04    1.36841e+03   -4.21796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35017e+03    1.41394e+05    4.74537e+05   -2.77580e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94882e+04   -2.87184e+06    5.67192e+05   -2.30465e+06    5.16361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10909e+02   -2.08591e+02    8.33279e+01    4.50820e-06


DD  step 54964999  vol min/aver 0.745  load imb.: force  4.7%  pme mesh/force 0.592
           Step           Time
       54965000   109930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30786e+03    2.38329e+04    1.67473e+04    1.46835e+03   -4.14550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19428e+03    1.41470e+05    4.69968e+05   -2.77083e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90624e+04   -2.87301e+06    5.65002e+05   -2.30801e+06    5.16431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.07846e+02   -1.34734e+02    4.25309e-06


DD  step 54969999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       54970000   109940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44881e+03    2.36466e+04    1.64530e+04    1.40146e+03   -4.11849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23676e+03    1.41470e+05    4.75059e+05   -2.76997e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94342e+04   -2.87122e+06    5.63731e+05   -2.30748e+06    5.16497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.07718e+02   -7.50122e-02    4.28387e-06


DD  step 54974999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       54975000   109950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71194e+03    2.37732e+04    1.68923e+04    1.46787e+03   -4.17169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27828e+03    1.41123e+05    4.74441e+05   -2.77084e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95733e+04   -2.86899e+06    5.66350e+05   -2.30264e+06    5.16562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.07848e+02    9.44012e+01    4.39298e-06


DD  step 54979999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       54980000   109960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49620e+03    2.39223e+04    1.67721e+04    1.41990e+03   -4.14930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23704e+03    1.41408e+05    4.72134e+05   -2.77053e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94716e+04   -2.86788e+06    5.65122e+05   -2.30276e+06    5.16632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07801e+02    2.04977e+01    4.35350e-06


DD  step 54984999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       54985000   109970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65963e+03    2.34598e+04    1.65284e+04    1.37146e+03   -4.12034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24539e+03    1.41457e+05    4.72085e+05   -2.77017e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95531e+04   -2.87044e+06    5.65167e+05   -2.30527e+06    5.16697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.07748e+02   -3.10968e+01    4.56299e-06


DD  step 54989999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       54990000   109980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49984e+03    2.40339e+04    1.65413e+04    1.50955e+03   -4.11272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21328e+03    1.41278e+05    4.70186e+05   -2.76759e+04   -3.52329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96317e+04   -2.86619e+06    5.63486e+05   -2.30270e+06    5.16766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08878e+02   -2.07362e+02   -4.98001e+01    4.43306e-06


DD  step 54994999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       54995000   109990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50030e+03    2.39050e+04    1.68880e+04    1.47133e+03   -4.21735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37197e+03    1.40958e+05    4.74956e+05   -2.77267e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95032e+04   -2.87053e+06    5.65033e+05   -2.30549e+06    5.16837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.08122e+02    5.57057e+01    4.49282e-06


DD  step 54999999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       55000000   110000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54806e+03    2.40853e+04    1.66001e+04    1.48557e+03   -4.08688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30896e+03    1.41147e+05    4.73104e+05   -2.77232e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92273e+04   -2.87121e+06    5.64812e+05   -2.30640e+06    5.16904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.08071e+02    3.24101e+00    4.52566e-06


DD  step 55004999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       55005000   110010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29152e+03    2.37169e+04    1.66715e+04    1.51222e+03   -4.08125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26162e+03    1.41214e+05    4.70087e+05   -2.76910e+04   -3.52496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96111e+04   -2.86837e+06    5.63549e+05   -2.30482e+06    5.16960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08912e+02   -2.07587e+02   -7.07618e+01    4.39631e-06


DD  step 55009999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       55010000   110020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67517e+03    2.35799e+04    1.67207e+04    1.46744e+03   -4.17907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25735e+03    1.40815e+05    4.71466e+05   -2.77525e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.87345e+06    5.66725e+05   -2.30673e+06    5.17027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.08510e+02   -4.16059e+01    4.58621e-06


DD  step 55014999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       55015000   110030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58491e+03    2.42307e+04    1.66598e+04    1.53615e+03   -4.30407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25128e+03    1.41716e+05    4.68650e+05   -2.76486e+04   -3.52213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94489e+04   -2.86600e+06    5.65306e+05   -2.30069e+06    5.17096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.06954e+02   -9.44170e+01    4.48033e-06


DD  step 55019999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       55020000   110040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48006e+03    2.42994e+04    1.66166e+04    1.35343e+03   -4.20685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26922e+03    1.40939e+05    4.72499e+05   -2.77100e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94853e+04   -2.86751e+06    5.65275e+05   -2.30224e+06    5.17158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.07873e+02    1.81959e+01    4.41152e-06


DD  step 55024999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       55025000   110050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35466e+03    2.36216e+04    1.66142e+04    1.42018e+03   -4.20231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26564e+03    1.41047e+05    4.73188e+05   -2.77020e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95195e+04   -2.87135e+06    5.63974e+05   -2.30738e+06    5.17221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.07752e+02    3.08965e+00    4.58659e-06


DD  step 55029999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       55030000   110060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53677e+03    2.37632e+04    1.66962e+04    1.53468e+03   -4.34421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23445e+03    1.41510e+05    4.72078e+05   -2.77361e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93592e+04   -2.87240e+06    5.66478e+05   -2.30592e+06    5.17289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.08263e+02   -4.26265e+01    4.59051e-06


DD  step 55034999  vol min/aver 0.741  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       55035000   110070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54029e+03    2.34018e+04    1.66694e+04    1.38894e+03   -4.23499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26276e+03    1.41370e+05    4.70719e+05   -2.76990e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92100e+04   -2.87239e+06    5.67246e+05   -2.30515e+06    5.17358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10939e+02   -2.07707e+02   -5.82319e+01    4.57266e-06


DD  step 55039999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       55040000   110080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77552e+03    2.40996e+04    1.67230e+04    1.35485e+03   -4.12198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22729e+03    1.41824e+05    4.76144e+05   -2.77385e+04   -3.53433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94812e+04   -2.87056e+06    5.65938e+05   -2.30462e+06    5.17431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.08299e+02    6.81995e+01    4.40815e-06


DD  step 55044999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       55045000   110090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50132e+03    2.34863e+04    1.66197e+04    1.47060e+03   -4.24073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30221e+03    1.41762e+05    4.74503e+05   -2.77809e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92849e+04   -2.87375e+06    5.66920e+05   -2.30683e+06    5.17492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10760e+02   -2.08935e+02    1.12440e+02    4.49459e-06


DD  step 55049999  vol min/aver 0.726  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       55050000   110100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44850e+03    2.37490e+04    1.66680e+04    1.51286e+03   -4.05234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28298e+03    1.41310e+05    4.70915e+05   -2.76882e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93864e+04   -2.87192e+06    5.66255e+05   -2.30567e+06    5.17556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.07546e+02   -7.94682e+01    4.48738e-06


DD  step 55054999  vol min/aver 0.719  load imb.: force  4.0%  pme mesh/force 0.583
           Step           Time
       55055000   110110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31653e+03    2.38380e+04    1.67196e+04    1.40231e+03   -4.20005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21926e+03    1.41742e+05    4.71483e+05   -2.77065e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95238e+04   -2.87051e+06    5.64062e+05   -2.30645e+06    5.17627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.07819e+02   -1.99625e+01    4.57224e-06


DD  step 55059999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       55060000   110120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44942e+03    2.37240e+04    1.66303e+04    1.35153e+03   -4.14730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29385e+03    1.41647e+05    4.75804e+05   -2.77356e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95132e+04   -2.87118e+06    5.66855e+05   -2.30433e+06    5.17687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.08255e+02    1.16538e+02    4.44293e-06

Writing checkpoint, step 55060350 at Mon Sep 11 21:16:54 2023



DD  step 55064999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       55065000   110130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36103e+03    2.41014e+04    1.65487e+04    1.37445e+03   -4.11045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25616e+03    1.41669e+05    4.75212e+05   -2.77156e+04   -3.53326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94694e+04   -2.87109e+06    5.63741e+05   -2.30735e+06    5.17760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09018e+02   -2.07956e+02    8.48609e+01    4.60268e-06


DD  step 55069999  vol min/aver 0.700  load imb.: force  3.8%  pme mesh/force 0.576
           Step           Time
       55070000   110140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29971e+03    2.36673e+04    1.67705e+04    1.53789e+03   -4.19717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35390e+03    1.41969e+05    4.70688e+05   -2.77262e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94140e+04   -2.87257e+06    5.66430e+05   -2.30614e+06    5.17822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.08114e+02   -4.35546e+01    4.52337e-06


DD  step 55074999  vol min/aver 0.689  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       55075000   110150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74728e+03    2.35455e+04    1.67480e+04    1.44521e+03   -4.10447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19300e+03    1.41601e+05    4.74064e+05   -2.77513e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93530e+04   -2.87177e+06    5.63580e+05   -2.30819e+06    5.17891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08929e+02   -2.08491e+02    2.65978e+01    4.53244e-06


DD  step 55079999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       55080000   110160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53976e+03    2.38687e+04    1.67748e+04    1.39294e+03   -4.22307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10114e+03    1.41616e+05    4.74624e+05   -2.77538e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94806e+04   -2.87203e+06    5.68426e+05   -2.30360e+06    5.17952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11586e+02   -2.08529e+02    2.81649e+01    4.51874e-06


DD  step 55084999  vol min/aver 0.705  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       55085000   110170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82395e+03    2.40370e+04    1.66755e+04    1.40336e+03   -4.20170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12715e+03    1.41365e+05    4.74055e+05   -2.77408e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96936e+04   -2.87081e+06    5.67133e+05   -2.30368e+06    5.18024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.08334e+02   -3.12234e+00    4.46046e-06


DD  step 55089999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       55090000   110180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63939e+03    2.41259e+04    1.65549e+04    1.54576e+03   -4.17470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12330e+03    1.41539e+05    4.71546e+05   -2.76739e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95106e+04   -2.86843e+06    5.66164e+05   -2.30226e+06    5.18090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.07332e+02   -2.89558e+01    4.41284e-06


DD  step 55094999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       55095000   110190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28215e+03    2.35864e+04    1.67501e+04    1.34909e+03   -4.24035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38392e+03    1.41672e+05    4.74208e+05   -2.77599e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94371e+04   -2.86971e+06    5.66497e+05   -2.30321e+06    5.18153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10528e+02   -2.08621e+02    1.17288e+02    4.47446e-06


DD  step 55099999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       55100000   110200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52537e+03    2.37579e+04    1.65343e+04    1.44180e+03   -4.16598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16305e+03    1.41677e+05    4.74281e+05   -2.77004e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98216e+04   -2.86959e+06    5.66596e+05   -2.30299e+06    5.18224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.07728e+02    4.64467e+01    4.62728e-06


DD  step 55104999  vol min/aver 0.706  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       55105000   110210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51077e+03    2.38417e+04    1.68197e+04    1.40844e+03   -4.23298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49657e+03    1.40971e+05    4.73244e+05   -2.77035e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91942e+04   -2.87129e+06    5.67507e+05   -2.30379e+06    5.18287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11082e+02   -2.07775e+02    1.77798e+01    4.52880e-06


DD  step 55109999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       55110000   110220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59835e+03    2.39434e+04    1.67266e+04    1.50064e+03   -4.26482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23830e+03    1.41589e+05    4.71441e+05   -2.76310e+04   -3.52643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96220e+04   -2.86766e+06    5.64257e+05   -2.30340e+06    5.18359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.06689e+02   -3.50085e+01    4.38534e-06


DD  step 55114999  vol min/aver 0.739  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       55115000   110230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39345e+03    2.42266e+04    1.67918e+04    1.50179e+03   -4.28453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39907e+03    1.41428e+05    4.69255e+05   -2.77238e+04   -3.52290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95594e+04   -2.86636e+06    5.67955e+05   -2.29840e+06    5.18424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11328e+02   -2.08078e+02   -2.72774e+01    4.42264e-06


DD  step 55119999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       55120000   110240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43594e+03    2.36234e+04    1.66681e+04    1.50286e+03   -4.15100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13935e+03    1.41300e+05    4.75739e+05   -2.76948e+04   -3.53349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94193e+04   -2.87151e+06    5.64488e+05   -2.30702e+06    5.18492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.07645e+02    3.60904e+01    4.55272e-06


DD  step 55124999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       55125000   110250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60448e+03    2.35784e+04    1.66640e+04    1.47408e+03   -4.08437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18295e+03    1.41183e+05    4.72308e+05   -2.77060e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94108e+04   -2.87177e+06    5.63427e+05   -2.30834e+06    5.18559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08845e+02   -2.07812e+02   -5.64555e+01    4.49703e-06


DD  step 55129999  vol min/aver 0.754  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       55130000   110260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58203e+03    2.37443e+04    1.65571e+04    1.40279e+03   -4.22109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21259e+03    1.41152e+05    4.75292e+05   -2.77331e+04   -3.53275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92070e+04   -2.87155e+06    5.64093e+05   -2.30746e+06    5.18626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09210e+02   -2.08219e+02    8.92704e+01    4.49679e-06


DD  step 55134999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       55135000   110270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57006e+03    2.40059e+04    1.66935e+04    1.43113e+03   -4.16794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22912e+03    1.41022e+05    4.71635e+05   -2.77341e+04   -3.52636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93380e+04   -2.86833e+06    5.66185e+05   -2.30215e+06    5.18688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.08233e+02   -1.01260e+01    4.60436e-06


DD  step 55139999  vol min/aver 0.735  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       55140000   110280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15932e+03    2.41111e+04    1.66216e+04    1.43424e+03   -4.25214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34532e+03    1.41634e+05    4.72160e+05   -2.76922e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93334e+04   -2.86893e+06    5.64728e+05   -2.30420e+06    5.18755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.07605e+02    2.45383e+01    4.53159e-06


DD  step 55144999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       55145000   110290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44966e+03    2.38424e+04    1.66381e+04    1.34037e+03   -4.13745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10499e+03    1.41414e+05    4.75306e+05   -2.77449e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93585e+04   -2.87201e+06    5.65054e+05   -2.30695e+06    5.18822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.08395e+02    5.00668e+01    4.48355e-06


DD  step 55149999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       55150000   110300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85257e+03    2.38265e+04    1.67856e+04    1.41123e+03   -4.26856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14897e+03    1.41688e+05    4.70604e+05   -2.77340e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94807e+04   -2.86961e+06    5.67503e+05   -2.30211e+06    5.18890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11080e+02   -2.08232e+02   -4.44855e+01    4.49499e-06


DD  step 55154999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       55155000   110310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35374e+03    2.38313e+04    1.66258e+04    1.43497e+03   -4.12833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34193e+03    1.41433e+05    4.73864e+05   -2.77221e+04   -3.53464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94156e+04   -2.87419e+06    5.63812e+05   -2.31038e+06    5.18960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09057e+02   -2.08053e+02    2.53802e+01    4.42478e-06


DD  step 55159999  vol min/aver 0.745  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       55160000   110320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61793e+03    2.37304e+04    1.66861e+04    1.42676e+03   -4.24162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23175e+03    1.40494e+05    4.73265e+05   -2.77323e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93489e+04   -2.87194e+06    5.65096e+05   -2.30685e+06    5.19020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.08207e+02   -6.57840e+00    4.37059e-06


DD  step 55164999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       55165000   110330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57383e+03    2.37875e+04    1.65384e+04    1.45366e+03   -4.13814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11084e+03    1.41220e+05    4.72817e+05   -2.77517e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95252e+04   -2.87156e+06    5.64177e+05   -2.30738e+06    5.19088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.08497e+02   -4.13078e+01    4.51884e-06


DD  step 55169999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       55170000   110340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52581e+03    2.41225e+04    1.63915e+04    1.48083e+03   -4.01040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27218e+03    1.41886e+05    4.73677e+05   -2.77607e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95578e+04   -2.86981e+06    5.68194e+05   -2.30161e+06    5.19157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11458e+02   -2.08632e+02    8.04875e+01    4.76047e-06


DD  step 55174999  vol min/aver 0.747  load imb.: force  3.1%  pme mesh/force 0.546
           Step           Time
       55175000   110350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45706e+03    2.43514e+04    1.67054e+04    1.42709e+03   -4.14708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16506e+03    1.41291e+05    4.72229e+05   -2.77002e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97142e+04   -2.87006e+06    5.67803e+05   -2.30226e+06    5.19222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11244e+02   -2.07725e+02   -3.86663e+01    4.52043e-06


DD  step 55179999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       55180000   110360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69385e+03    2.37904e+04    1.67481e+04    1.37781e+03   -4.19645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27386e+03    1.41166e+05    4.72959e+05   -2.77764e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93134e+04   -2.87196e+06    5.65370e+05   -2.30659e+06    5.19287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.08868e+02    3.83246e+01    4.54839e-06


DD  step 55184999  vol min/aver 0.722  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
       55185000   110370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53025e+03    2.41966e+04    1.67228e+04    1.47544e+03   -4.07105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21739e+03    1.40864e+05    4.72379e+05   -2.76756e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97018e+04   -2.86822e+06    5.65778e+05   -2.30244e+06    5.19351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.07357e+02   -1.59843e+01    4.34095e-06


DD  step 55189999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       55190000   110380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61845e+03    2.39310e+04    1.65544e+04    1.38482e+03   -4.13051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08576e+03    1.40882e+05    4.74629e+05   -2.77404e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95296e+04   -2.87262e+06    5.67041e+05   -2.30558e+06    5.19416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.08327e+02    1.04224e+00    4.57891e-06

Writing checkpoint, step 55190150 at Mon Sep 11 21:31:54 2023



DD  step 55194999  vol min/aver 0.770  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       55195000   110390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53570e+03    2.40253e+04    1.65458e+04    1.45486e+03   -4.11407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02002e+03    1.40621e+05    4.70912e+05   -2.77189e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96862e+04   -2.87129e+06    5.64576e+05   -2.30672e+06    5.19483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.08005e+02   -9.24702e+01    4.59663e-06


DD  step 55199999  vol min/aver 0.744  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       55200000   110400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53248e+03    2.37009e+04    1.64683e+04    1.48375e+03   -4.13110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22842e+03    1.41001e+05    4.70452e+05   -2.76584e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96995e+04   -2.86936e+06    5.64723e+05   -2.30464e+06    5.19548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.07100e+02   -6.41556e+01    4.58037e-06


DD  step 55204999  vol min/aver 0.724  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       55205000   110410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25339e+03    2.38603e+04    1.64892e+04    1.46868e+03   -4.19858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30685e+03    1.40849e+05    4.72550e+05   -2.77564e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95815e+04   -2.87140e+06    5.64877e+05   -2.30653e+06    5.19618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.08568e+02    2.69008e+01    4.39576e-06


DD  step 55209999  vol min/aver 0.735  load imb.: force  4.5%  pme mesh/force 0.577
           Step           Time
       55210000   110420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47021e+03    2.40967e+04    1.66277e+04    1.32764e+03   -4.24437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17923e+03    1.41023e+05    4.71099e+05   -2.77097e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94684e+04   -2.87198e+06    5.67923e+05   -2.30406e+06    5.19686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11310e+02   -2.07867e+02   -6.32054e+01    4.48921e-06


DD  step 55214999  vol min/aver 0.752  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       55215000   110430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49415e+03    2.34768e+04    1.64153e+04    1.46343e+03   -4.14179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27644e+03    1.40624e+05    4.70343e+05   -2.76893e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95246e+04   -2.87230e+06    5.63578e+05   -2.30872e+06    5.19746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08928e+02   -2.07562e+02   -8.45020e+01    4.58751e-06


DD  step 55219999  vol min/aver 0.735  load imb.: force  3.8%  pme mesh/force 0.581
           Step           Time
       55220000   110440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37698e+03    2.39798e+04    1.64827e+04    1.39202e+03   -4.22902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26022e+03    1.40806e+05    4.70786e+05   -2.76502e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93146e+04   -2.87076e+06    5.63271e+05   -2.30749e+06    5.19817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08760e+02   -2.06977e+02   -3.05069e+01    4.49073e-06


DD  step 55224999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       55225000   110450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53305e+03    2.40393e+04    1.67072e+04    1.39326e+03   -4.27422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20217e+03    1.41113e+05    4.72898e+05   -2.77071e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94034e+04   -2.87170e+06    5.66090e+05   -2.30561e+06    5.19886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.07828e+02    9.44719e+00    4.46090e-06


DD  step 55229999  vol min/aver 0.746  load imb.: force  5.1%  pme mesh/force 0.582
           Step           Time
       55230000   110460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29334e+03    2.39503e+04    1.66287e+04    1.29218e+03   -4.24047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27384e+03    1.40966e+05    4.68366e+05   -2.76875e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96000e+04   -2.87140e+06    5.65991e+05   -2.30541e+06    5.19943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.07535e+02   -1.18873e+02    4.56940e-06


DD  step 55234999  vol min/aver 0.758  load imb.: force  4.4%  pme mesh/force 0.575
           Step           Time
       55235000   110470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66236e+03    2.35154e+04    1.66835e+04    1.43852e+03   -4.16245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36519e+03    1.41358e+05    4.72236e+05   -2.77049e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96534e+04   -2.87098e+06    5.66421e+05   -2.30456e+06    5.20015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.07795e+02   -1.71597e+01    4.43403e-06


DD  step 55239999  vol min/aver 0.735  load imb.: force  1.8%  pme mesh/force 0.563
           Step           Time
       55240000   110480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49576e+03    2.38368e+04    1.66540e+04    1.44539e+03   -4.23085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28332e+03    1.41418e+05    4.73391e+05   -2.77228e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97272e+04   -2.87421e+06    5.64955e+05   -2.30925e+06    5.20079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.08064e+02   -1.01523e+01    4.31434e-06


DD  step 55244999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       55245000   110490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51593e+03    2.38498e+04    1.66380e+04    1.41832e+03   -4.18302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22693e+03    1.40810e+05    4.70540e+05   -2.76517e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96174e+04   -2.87029e+06    5.66903e+05   -2.30339e+06    5.20142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.06999e+02   -9.43321e+01    4.54520e-06


DD  step 55249999  vol min/aver 0.734  load imb.: force  5.4%  pme mesh/force 0.596
           Step           Time
       55250000   110500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61680e+03    2.37310e+04    1.64578e+04    1.35737e+03   -4.21100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28004e+03    1.40372e+05    4.73394e+05   -2.77376e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95079e+04   -2.87150e+06    5.64083e+05   -2.30742e+06    5.20212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.08285e+02    4.98870e+01    4.44265e-06


DD  step 55254999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       55255000   110510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82468e+03    2.38769e+04    1.66362e+04    1.42523e+03   -4.26426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17896e+03    1.40804e+05    4.71160e+05   -2.76753e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94154e+04   -2.87388e+06    5.65747e+05   -2.30813e+06    5.20283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.07353e+02   -5.43715e+01    4.40765e-06


DD  step 55259999  vol min/aver 0.703  load imb.: force  3.7%  pme mesh/force 0.581
           Step           Time
       55260000   110520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62274e+03    2.38264e+04    1.65338e+04    1.39147e+03   -4.20796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39957e+03    1.41296e+05    4.73075e+05   -2.77587e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95269e+04   -2.86910e+06    5.65175e+05   -2.30392e+06    5.20349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.08603e+02    5.33815e+01    4.54356e-06


DD  step 55264999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       55265000   110530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41553e+03    2.37537e+04    1.68964e+04    1.49611e+03   -4.22525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38342e+03    1.40867e+05    4.73208e+05   -2.76494e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96081e+04   -2.87082e+06    5.66013e+05   -2.30480e+06    5.20411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.06965e+02   -1.03021e+01    4.44610e-06


DD  step 55269999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       55270000   110540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50136e+03    2.35662e+04    1.66272e+04    1.44086e+03   -4.27537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20427e+03    1.41530e+05    4.73304e+05   -2.77625e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95708e+04   -2.87353e+06    5.67089e+05   -2.30644e+06    5.20475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10853e+02   -2.08660e+02   -2.13905e+01    4.50610e-06


DD  step 55274999  vol min/aver 0.697  load imb.: force  5.6%  pme mesh/force 0.594
           Step           Time
       55275000   110550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70669e+03    2.40918e+04    1.64641e+04    1.38162e+03   -4.18464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13664e+03    1.41309e+05    4.73063e+05   -2.76743e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95450e+04   -2.86873e+06    5.64967e+05   -2.30377e+06    5.20547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.07337e+02   -1.80304e+01    4.48587e-06


DD  step 55279999  vol min/aver 0.700  load imb.: force  4.4%  pme mesh/force 0.589
           Step           Time
       55280000   110560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59416e+03    2.38309e+04    1.66554e+04    1.40100e+03   -4.31218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23191e+03    1.41169e+05    4.77381e+05   -2.77847e+04   -3.53540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94041e+04   -2.87183e+06    5.65950e+05   -2.30588e+06    5.20612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.08994e+02    1.58056e+02    4.51678e-06


DD  step 55284999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       55285000   110570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48847e+03    2.38500e+04    1.65917e+04    1.45829e+03   -4.26947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41612e+03    1.40650e+05    4.73292e+05   -2.77212e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.86863e+06    5.65247e+05   -2.30338e+06    5.20681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09843e+02   -2.08040e+02    5.56219e+01    4.47850e-06


DD  step 55289999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       55290000   110580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05251e+03    2.41136e+04    1.64218e+04    1.39492e+03   -4.22587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35184e+03    1.41428e+05    4.73676e+05   -2.76780e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94848e+04   -2.87326e+06    5.64691e+05   -2.30857e+06    5.20746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.07393e+02    1.26080e+01    4.48698e-06


DD  step 55294999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       55295000   110590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44934e+03    2.37942e+04    1.64330e+04    1.38960e+03   -4.20755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25665e+03    1.41277e+05    4.71469e+05   -2.77224e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95772e+04   -2.86947e+06    5.63240e+05   -2.30623e+06    5.20814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08743e+02   -2.08057e+02   -3.03704e+01    4.40595e-06


DD  step 55299999  vol min/aver 0.655  load imb.: force  4.7%  pme mesh/force 0.576
           Step           Time
       55300000   110600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67857e+03    2.37905e+04    1.66800e+04    1.42297e+03   -4.15583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20777e+03    1.41353e+05    4.75053e+05   -2.77465e+04   -3.53504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96057e+04   -2.87315e+06    5.65770e+05   -2.30738e+06    5.20878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.08420e+02    5.71416e+01    4.48810e-06


DD  step 55304999  vol min/aver 0.687  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       55305000   110610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46002e+03    2.36383e+04    1.66453e+04    1.46749e+03   -4.23256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20911e+03    1.40983e+05    4.71799e+05   -2.77014e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96066e+04   -2.87064e+06    5.65274e+05   -2.30536e+06    5.20942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.07743e+02   -3.75347e+01    4.55601e-06


DD  step 55309999  vol min/aver 0.702  load imb.: force  3.8%  pme mesh/force 0.578
           Step           Time
       55310000   110620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58504e+03    2.34717e+04    1.66640e+04    1.43524e+03   -4.29920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22254e+03    1.41588e+05    4.73402e+05   -2.77108e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93084e+04   -2.87106e+06    5.67053e+05   -2.30401e+06    5.21005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.07884e+02    9.61818e+00    4.50964e-06


DD  step 55314999  vol min/aver 0.744  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       55315000   110630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54352e+03    2.39169e+04    1.65827e+04    1.48595e+03   -4.24055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27137e+03    1.41439e+05    4.72786e+05   -2.77461e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94365e+04   -2.87087e+06    5.65964e+05   -2.30491e+06    5.21074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.08414e+02    2.73188e+01    4.56217e-06

Writing checkpoint, step 55318450 at Mon Sep 11 21:46:54 2023



DD  step 55319999  vol min/aver 0.711  load imb.: force  4.5%  pme mesh/force 0.595
           Step           Time
       55320000   110640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26864e+03    2.38981e+04    1.67621e+04    1.45649e+03   -4.21681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26595e+03    1.41785e+05    4.71755e+05   -2.77343e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95857e+04   -2.87129e+06    5.65578e+05   -2.30571e+06    5.21146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.08236e+02   -3.21567e+01    4.53983e-06


DD  step 55324999  vol min/aver 0.707  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       55325000   110650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88085e+03    2.39381e+04    1.69071e+04    1.42614e+03   -4.18836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27638e+03    1.41028e+05    4.75397e+05   -2.77521e+04   -3.53441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94071e+04   -2.87209e+06    5.66058e+05   -2.30604e+06    5.21211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.08503e+02    5.97913e+01    4.44529e-06


DD  step 55329999  vol min/aver 0.695  load imb.: force  4.6%  pme mesh/force 0.587
           Step           Time
       55330000   110660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80241e+03    2.37367e+04    1.65744e+04    1.42215e+03   -4.26066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19295e+03    1.41062e+05    4.70507e+05   -2.77221e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94917e+04   -2.87109e+06    5.67200e+05   -2.30389e+06    5.21268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10914e+02   -2.08054e+02   -2.70121e+01    4.34473e-06


DD  step 55334999  vol min/aver 0.699  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       55335000   110670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49283e+03    2.39949e+04    1.64061e+04    1.33140e+03   -4.24950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29048e+03    1.41287e+05    4.68169e+05   -2.76601e+04   -3.52431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95812e+04   -2.86967e+06    5.65305e+05   -2.30436e+06    5.21334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.07124e+02   -1.44038e+02    4.48815e-06


DD  step 55339999  vol min/aver 0.693  load imb.: force  4.8%  pme mesh/force 0.579
           Step           Time
       55340000   110680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43912e+03    2.42247e+04    1.65306e+04    1.39333e+03   -4.12957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31974e+03    1.41192e+05    4.72470e+05   -2.76555e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96194e+04   -2.87208e+06    5.66718e+05   -2.30536e+06    5.21408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.07056e+02   -5.28789e+01    4.59769e-06


DD  step 55344999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       55345000   110690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81897e+03    2.42838e+04    1.65309e+04    1.44607e+03   -4.27948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17777e+03    1.40998e+05    4.70863e+05   -2.76776e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96036e+04   -2.86808e+06    5.66559e+05   -2.30152e+06    5.21476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.07386e+02   -5.40817e+01    4.58475e-06


DD  step 55349999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       55350000   110700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54423e+03    2.37484e+04    1.66029e+04    1.45659e+03   -4.26364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30699e+03    1.41505e+05    4.72049e+05   -2.76943e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95265e+04   -2.86898e+06    5.65384e+05   -2.30360e+06    5.21537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.07637e+02    2.16396e+01    4.49723e-06


DD  step 55354999  vol min/aver 0.681  load imb.: force  4.4%  pme mesh/force 0.572
           Step           Time
       55355000   110710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81770e+03    2.38563e+04    1.64816e+04    1.39022e+03   -4.06763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15611e+03    1.40778e+05    4.78047e+05   -2.77507e+04   -3.53872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93869e+04   -2.87463e+06    5.66372e+05   -2.30826e+06    5.21606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.08482e+02    1.19719e+02    4.43795e-06


DD  step 55359999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       55360000   110720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44748e+03    2.37426e+04    1.64300e+04    1.39190e+03   -4.22192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30657e+03    1.40780e+05    4.76096e+05   -2.77412e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93003e+04   -2.87121e+06    5.66168e+05   -2.30504e+06    5.21669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.08339e+02    1.05077e+02    4.42954e-06


DD  step 55364999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       55365000   110730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67459e+03    2.36512e+04    1.66441e+04    1.43238e+03   -4.17281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25703e+03    1.40798e+05    4.73804e+05   -2.76755e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94919e+04   -2.87203e+06    5.63290e+05   -2.30874e+06    5.21742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08770e+02   -2.07356e+02   -3.45155e+01    4.44444e-06


DD  step 55369999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       55370000   110740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49964e+03    2.39061e+04    1.66095e+04    1.37702e+03   -4.32231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14892e+03    1.41156e+05    4.71708e+05   -2.77327e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94287e+04   -2.87115e+06    5.64958e+05   -2.30619e+06    5.21805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.08213e+02   -1.35143e+01    4.48672e-06


DD  step 55374999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       55375000   110750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30753e+03    2.42362e+04    1.66814e+04    1.34635e+03   -4.37462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29655e+03    1.41010e+05    4.72616e+05   -2.77445e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93889e+04   -2.87101e+06    5.66249e+05   -2.30476e+06    5.21872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.08390e+02    2.79496e+01    4.62491e-06


DD  step 55379999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       55380000   110760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58507e+03    2.41410e+04    1.68696e+04    1.38678e+03   -4.16870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17363e+03    1.41259e+05    4.70902e+05   -2.76898e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95726e+04   -2.87318e+06    5.67793e+05   -2.30539e+06    5.21938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11238e+02   -2.07570e+02   -1.25627e+02    4.51768e-06


DD  step 55384999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       55385000   110770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57400e+03    2.37431e+04    1.64134e+04    1.37489e+03   -4.22803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23198e+03    1.40665e+05    4.72269e+05   -2.77278e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93235e+04   -2.87491e+06    5.65075e+05   -2.30983e+06    5.22003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.08139e+02   -2.90184e+01    4.44355e-06


DD  step 55389999  vol min/aver 0.672  load imb.: force  1.8%  pme mesh/force 0.563
           Step           Time
       55390000   110780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41385e+03    2.34858e+04    1.64818e+04    1.41138e+03   -4.15081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45276e+03    1.40908e+05    4.77390e+05   -2.76784e+04   -3.53548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95763e+04   -2.87219e+06    5.65769e+05   -2.30642e+06    5.22072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.07399e+02    1.03283e+02    4.65787e-06


DD  step 55394999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       55395000   110790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53579e+03    2.42964e+04    1.65238e+04    1.36242e+03   -4.25623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26139e+03    1.41173e+05    4.71371e+05   -2.76946e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94243e+04   -2.87079e+06    5.65510e+05   -2.30528e+06    5.22138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.07641e+02   -2.94971e+01    4.42627e-06


DD  step 55399999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       55400000   110800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56777e+03    2.40986e+04    1.65543e+04    1.45536e+03   -4.13346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32101e+03    1.41113e+05    4.72877e+05   -2.76520e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94812e+04   -2.86978e+06    5.65717e+05   -2.30406e+06    5.22202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.07004e+02   -2.29844e+01    4.54069e-06


DD  step 55404999  vol min/aver 0.684  load imb.: force  3.8%  pme mesh/force 0.573
           Step           Time
       55405000   110810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37477e+03    2.42173e+04    1.67807e+04    1.39841e+03   -4.22072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41735e+03    1.40892e+05    4.71220e+05   -2.76886e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92470e+04   -2.87162e+06    5.65527e+05   -2.30609e+06    5.22271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.07551e+02    2.04490e+01    4.48486e-06


DD  step 55409999  vol min/aver 0.685  load imb.: force  4.3%  pme mesh/force 0.582
           Step           Time
       55410000   110820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32490e+03    2.38622e+04    1.66753e+04    1.37461e+03   -4.39896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29806e+03    1.40890e+05    4.71774e+05   -2.77148e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94861e+04   -2.87274e+06    5.65914e+05   -2.30683e+06    5.22329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.07944e+02   -4.55952e+01    4.42755e-06


DD  step 55414999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       55415000   110830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11610e+03    2.40480e+04    1.65266e+04    1.35835e+03   -4.36490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34360e+03    1.41092e+05    4.74566e+05   -2.77017e+04   -3.53391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94725e+04   -2.87345e+06    5.63386e+05   -2.31007e+06    5.22403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08823e+02   -2.07747e+02    3.97164e+01    4.53528e-06


DD  step 55419999  vol min/aver 0.693  load imb.: force  3.7%  pme mesh/force 0.559
           Step           Time
       55420000   110840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46731e+03    2.37050e+04    1.66756e+04    1.35127e+03   -4.26762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27726e+03    1.41211e+05    4.72343e+05   -2.76747e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94679e+04   -2.86890e+06    5.64592e+05   -2.30430e+06    5.22461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.07343e+02   -3.77779e+01    4.38908e-06


DD  step 55424999  vol min/aver 0.647  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       55425000   110850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42710e+03    2.37544e+04    1.65589e+04    1.44237e+03   -4.15028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26990e+03    1.41187e+05    4.76815e+05   -2.76961e+04   -3.53432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95471e+04   -2.87117e+06    5.65275e+05   -2.30589e+06    5.22532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.07663e+02    5.63882e+01    4.52177e-06


DD  step 55429999  vol min/aver 0.661  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       55430000   110860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74776e+03    2.45243e+04    1.65024e+04    1.40812e+03   -4.26891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31005e+03    1.40548e+05    4.73152e+05   -2.77002e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96433e+04   -2.86750e+06    5.67105e+05   -2.30040e+06    5.22601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.07725e+02    4.94804e+01    4.54027e-06


DD  step 55434999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       55435000   110870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53553e+03    2.40260e+04    1.64079e+04    1.43166e+03   -4.22419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07948e+03    1.40857e+05    4.73885e+05   -2.77508e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95088e+04   -2.87186e+06    5.66421e+05   -2.30544e+06    5.22666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.08484e+02    2.57566e+01    4.56256e-06


DD  step 55439999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       55440000   110880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41167e+03    2.37638e+04    1.64791e+04    1.50030e+03   -4.24631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08135e+03    1.40726e+05    4.76699e+05   -2.76961e+04   -3.53630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92919e+04   -2.87428e+06    5.66324e+05   -2.30796e+06    5.22732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.07664e+02    3.14339e+01    4.37527e-06


DD  step 55444999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       55445000   110890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47484e+03    2.40452e+04    1.65892e+04    1.49126e+03   -4.22648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29298e+03    1.40957e+05    4.69366e+05   -2.77271e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94167e+04   -2.87104e+06    5.66466e+05   -2.30457e+06    5.22796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.08128e+02   -9.30436e+01    4.46597e-06

Writing checkpoint, step 55446600 at Mon Sep 11 22:01:54 2023



DD  step 55449999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       55450000   110900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46417e+03    2.39226e+04    1.65050e+04    1.51075e+03   -4.23373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23023e+03    1.41291e+05    4.71021e+05   -2.76576e+04   -3.52674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96215e+04   -2.86906e+06    5.66096e+05   -2.30297e+06    5.22865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.07088e+02   -7.10024e+01    4.56792e-06


DD  step 55454999  vol min/aver 0.696  load imb.: force  4.8%  pme mesh/force 0.572
           Step           Time
       55455000   110910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37192e+03    2.42248e+04    1.65064e+04    1.47927e+03   -4.35313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14405e+03    1.41470e+05    4.75423e+05   -2.77009e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96778e+04   -2.86949e+06    5.65856e+05   -2.30364e+06    5.22932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.07735e+02    9.45044e+01    4.47497e-06


DD  step 55459999  vol min/aver 0.726  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       55460000   110920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52651e+03    2.37562e+04    1.63077e+04    1.37885e+03   -4.19686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28080e+03    1.41571e+05    4.67012e+05   -2.77076e+04   -3.52301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95516e+04   -2.86953e+06    5.64463e+05   -2.30507e+06    5.22996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.07835e+02   -1.42899e+02    4.66061e-06


DD  step 55464999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       55465000   110930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55550e+03    2.40289e+04    1.65667e+04    1.42559e+03   -4.13081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40913e+03    1.41276e+05    4.73532e+05   -2.77432e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94483e+04   -2.87063e+06    5.64652e+05   -2.30597e+06    5.23066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.08370e+02    6.29631e+01    4.48715e-06


DD  step 55469999  vol min/aver 0.702  load imb.: force  5.4%  pme mesh/force 0.598
           Step           Time
       55470000   110940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67796e+03    2.39854e+04    1.64420e+04    1.40008e+03   -4.28573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25694e+03    1.40813e+05    4.75918e+05   -2.77075e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94716e+04   -2.87269e+06    5.65535e+05   -2.30716e+06    5.23130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.07835e+02    3.33622e+01    4.51925e-06


DD  step 55474999  vol min/aver 0.720  load imb.: force  4.2%  pme mesh/force 0.576
           Step           Time
       55475000   110950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45310e+03    2.42416e+04    1.67473e+04    1.51626e+03   -4.24248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31258e+03    1.40685e+05    4.71243e+05   -2.77800e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92823e+04   -2.87121e+06    5.64510e+05   -2.30670e+06    5.23195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.08922e+02    1.57364e+01    4.40064e-06


DD  step 55479999  vol min/aver 0.714  load imb.: force  4.0%  pme mesh/force 0.582
           Step           Time
       55480000   110960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69047e+03    2.42892e+04    1.67342e+04    1.48219e+03   -4.23441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35628e+03    1.40919e+05    4.76740e+05   -2.77063e+04   -3.53478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93174e+04   -2.87119e+06    5.67002e+05   -2.30419e+06    5.23268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.07817e+02    1.05570e+02    4.54915e-06


DD  step 55484999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       55485000   110970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58702e+03    2.38579e+04    1.65732e+04    1.40788e+03   -4.23879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18415e+03    1.41140e+05    4.69797e+05   -2.76863e+04   -3.52451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96380e+04   -2.86825e+06    5.65194e+05   -2.30305e+06    5.23330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.07517e+02   -5.21469e+01    4.53232e-06


DD  step 55489999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       55490000   110980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47361e+03    2.39115e+04    1.66087e+04    1.34405e+03   -4.15364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28333e+03    1.41120e+05    4.75115e+05   -2.77068e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93391e+04   -2.87121e+06    5.64206e+05   -2.30700e+06    5.23392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09272e+02   -2.07823e+02    5.33580e+01    4.47252e-06


DD  step 55494999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       55495000   110990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39852e+03    2.35288e+04    1.68576e+04    1.46391e+03   -4.42747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31769e+03    1.41621e+05    4.72994e+05   -2.77017e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94609e+04   -2.86993e+06    5.64736e+05   -2.30519e+06    5.23459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.07748e+02    1.37153e+01    4.55001e-06


DD  step 55499999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       55500000   111000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47972e+03    2.44001e+04    1.64359e+04    1.37766e+03   -4.13254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21383e+03    1.41659e+05    4.71956e+05   -2.77353e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94367e+04   -2.86948e+06    5.66245e+05   -2.30323e+06    5.23524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.08251e+02   -1.20913e+01    4.60720e-06


DD  step 55504999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       55505000   111010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61853e+03    2.42862e+04    1.66062e+04    1.42329e+03   -4.29352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17249e+03    1.40968e+05    4.71247e+05   -2.76489e+04   -3.52502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94440e+04   -2.86720e+06    5.66614e+05   -2.30059e+06    5.23589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.06958e+02   -4.35214e+01    4.57547e-06


DD  step 55509999  vol min/aver 0.687  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       55510000   111020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78095e+03    2.37628e+04    1.66681e+04    1.41542e+03   -4.25747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30027e+03    1.40641e+05    4.74591e+05   -2.77124e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96166e+04   -2.86911e+06    5.65062e+05   -2.30405e+06    5.23657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.07908e+02    3.91957e+01    4.54092e-06


DD  step 55514999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       55515000   111030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55340e+03    2.41323e+04    1.65782e+04    1.31758e+03   -4.43255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26142e+03    1.41150e+05    4.70258e+05   -2.77130e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92880e+04   -2.87153e+06    5.67324e+05   -2.30420e+06    5.23719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10982e+02   -2.07916e+02   -7.79111e+01    4.39210e-06


DD  step 55519999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       55520000   111040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59459e+03    2.38504e+04    1.65209e+04    1.32856e+03   -4.35321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31164e+03    1.41187e+05    4.70955e+05   -2.77453e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94166e+04   -2.87014e+06    5.64470e+05   -2.30566e+06    5.23787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.08401e+02   -2.46344e+00    4.59234e-06


DD  step 55524999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       55525000   111050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44978e+03    2.38424e+04    1.64874e+04    1.43766e+03   -4.13029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21895e+03    1.41123e+05    4.74901e+05   -2.77098e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94638e+04   -2.87143e+06    5.66967e+05   -2.30447e+06    5.23854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10786e+02   -2.07869e+02    8.21867e+01    4.46553e-06


DD  step 55529999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       55530000   111060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49421e+03    2.39249e+04    1.67231e+04    1.39304e+03   -4.23858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29866e+03    1.41095e+05    4.70590e+05   -2.77334e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93016e+04   -2.87208e+06    5.68754e+05   -2.30333e+06    5.23915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11765e+02   -2.08223e+02   -4.15031e+01    4.48386e-06


DD  step 55534999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       55535000   111070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50879e+03    2.36333e+04    1.64349e+04    1.36203e+03   -4.09285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30648e+03    1.41050e+05    4.75282e+05   -2.77020e+04   -3.53405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97319e+04   -2.87253e+06    5.65604e+05   -2.30693e+06    5.23989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.07752e+02    3.14887e+01    4.52198e-06


DD  step 55539999  vol min/aver 0.695  load imb.: force  4.1%  pme mesh/force 0.575
           Step           Time
       55540000   111080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40832e+03    2.38551e+04    1.65323e+04    1.54565e+03   -4.24349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33328e+03    1.40792e+05    4.70725e+05   -2.76878e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95014e+04   -2.86978e+06    5.63938e+05   -2.30584e+06    5.24052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09125e+02   -2.07539e+02   -3.64052e+01    4.42813e-06


DD  step 55544999  vol min/aver 0.727  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       55545000   111090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49955e+03    2.39379e+04    1.66489e+04    1.42463e+03   -4.13478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25993e+03    1.40618e+05    4.71563e+05   -2.77188e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95974e+04   -2.87087e+06    5.66308e+05   -2.30456e+06    5.24118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.08004e+02   -6.47559e+00    4.57401e-06


DD  step 55549999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       55550000   111100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81142e+03    2.40882e+04    1.64887e+04    1.40303e+03   -4.13591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16290e+03    1.40619e+05    4.67397e+05   -2.77047e+04   -3.52110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94106e+04   -2.86756e+06    5.68215e+05   -2.29934e+06    5.24182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11470e+02   -2.07792e+02   -9.50322e+01    4.53249e-06


DD  step 55554999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       55555000   111110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59691e+03    2.38999e+04    1.65574e+04    1.44822e+03   -4.21082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19951e+03    1.40686e+05    4.72595e+05   -2.77236e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94040e+04   -2.87284e+06    5.65316e+05   -2.30752e+06    5.24250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.08075e+02   -6.71123e+01    4.63265e-06


DD  step 55559999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       55560000   111120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38266e+03    2.39015e+04    1.64508e+04    1.40968e+03   -4.17430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45031e+03    1.41225e+05    4.73391e+05   -2.77537e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94812e+04   -2.86990e+06    5.64834e+05   -2.30506e+06    5.24318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.08527e+02    5.19741e+01    4.45912e-06


DD  step 55564999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       55565000   111130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53078e+03    2.39626e+04    1.66038e+04    1.45339e+03   -4.37533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29544e+03    1.41190e+05    4.70759e+05   -2.77145e+04   -3.52537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92415e+04   -2.86842e+06    5.67958e+05   -2.30047e+06    5.24381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11329e+02   -2.07939e+02   -5.94891e+01    4.53381e-06


DD  step 55569999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       55570000   111140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44369e+03    2.38797e+04    1.64631e+04    1.41323e+03   -4.12501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21169e+03    1.41335e+05    4.71902e+05   -2.76869e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95571e+04   -2.86879e+06    5.64496e+05   -2.30430e+06    5.24449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.07526e+02   -2.01935e+01    4.53611e-06


DD  step 55574999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       55575000   111150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31325e+03    2.38559e+04    1.65114e+04    1.39800e+03   -4.28462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25944e+03    1.41161e+05    4.72039e+05   -2.76874e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94067e+04   -2.87159e+06    5.63887e+05   -2.30770e+06    5.24515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09097e+02   -2.07534e+02   -1.77414e+01    4.45190e-06

Writing checkpoint, step 55576000 at Mon Sep 11 22:16:54 2023



DD  step 55579999  vol min/aver 0.724  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       55580000   111160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48333e+03    2.38105e+04    1.66557e+04    1.38768e+03   -4.20728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28180e+03    1.41328e+05    4.72293e+05   -2.77391e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92478e+04   -2.87066e+06    5.65109e+05   -2.30555e+06    5.24583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08308e+02   -2.16100e+01    4.39955e-06


DD  step 55584999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       55585000   111170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22620e+03    2.38517e+04    1.65728e+04    1.49520e+03   -4.21299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31567e+03    1.41717e+05    4.74012e+05   -2.77073e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96300e+04   -2.87007e+06    5.66399e+05   -2.30368e+06    5.24649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.07831e+02    4.65531e+01    4.57283e-06


DD  step 55589999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       55590000   111180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63147e+03    2.35945e+04    1.66151e+04    1.40835e+03   -4.23144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23240e+03    1.41371e+05    4.71837e+05   -2.77372e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97193e+04   -2.87321e+06    5.64665e+05   -2.30855e+06    5.24717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.08280e+02   -8.71169e+01    4.41576e-06


DD  step 55594999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       55595000   111190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65712e+03    2.37999e+04    1.66148e+04    1.41555e+03   -4.23124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15954e+03    1.41663e+05    4.72706e+05   -2.76860e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94433e+04   -2.87127e+06    5.66787e+05   -2.30448e+06    5.24781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10687e+02   -2.07513e+02   -5.12772e-01    4.48619e-06


DD  step 55599999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       55600000   111200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13272e+03    2.37546e+04    1.66852e+04    1.38015e+03   -4.24532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35752e+03    1.42358e+05    4.72193e+05   -2.77817e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93317e+04   -2.87227e+06    5.66011e+05   -2.30626e+06    5.24850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.08948e+02    3.43616e+01    4.47863e-06


DD  step 55604999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       55605000   111210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51404e+03    2.38466e+04    1.65787e+04    1.46178e+03   -4.18777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37439e+03    1.42092e+05    4.71862e+05   -2.77293e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94538e+04   -2.87091e+06    5.66633e+05   -2.30428e+06    5.24911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.08162e+02   -2.46527e+00    4.58987e-06


DD  step 55609999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       55610000   111220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25206e+03    2.38556e+04    1.67155e+04    1.56784e+03   -4.16551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17669e+03    1.41561e+05    4.73763e+05   -2.76984e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94723e+04   -2.86971e+06    5.66744e+05   -2.30297e+06    5.24977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.07698e+02    1.14143e+01    4.60097e-06


DD  step 55614999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       55615000   111230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47742e+03    2.44143e+04    1.64468e+04    1.39245e+03   -4.17388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13827e+03    1.40633e+05    4.74102e+05   -2.77452e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92906e+04   -2.87246e+06    5.65587e+05   -2.30687e+06    5.25053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.08399e+02    1.64933e+01    4.37659e-06


DD  step 55619999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       55620000   111240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70512e+03    2.37159e+04    1.66953e+04    1.57716e+03   -4.12196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18717e+03    1.41209e+05    4.73924e+05   -2.77504e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95342e+04   -2.87180e+06    5.65577e+05   -2.30622e+06    5.25114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.08478e+02    4.05653e+01    4.49680e-06


DD  step 55624999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       55625000   111250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43294e+03    2.36667e+04    1.66266e+04    1.36792e+03   -4.18795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22770e+03    1.40859e+05    4.71042e+05   -2.76687e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94998e+04   -2.87292e+06    5.62248e+05   -2.31067e+06    5.25181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08199e+02   -2.07253e+02   -1.22258e+02    4.52399e-06


DD  step 55629999  vol min/aver 0.722  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       55630000   111260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46397e+03    2.42637e+04    1.63996e+04    1.35731e+03   -4.28918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34516e+03    1.41352e+05    4.73234e+05   -2.76811e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95709e+04   -2.86949e+06    5.65612e+05   -2.30388e+06    5.25243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.07440e+02    2.36334e+00    4.48713e-06


DD  step 55634999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       55635000   111270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61950e+03    2.43364e+04    1.65596e+04    1.36496e+03   -4.14934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27692e+03    1.40961e+05    4.72219e+05   -2.77075e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.86854e+06    5.64506e+05   -2.30403e+06    5.25312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.07834e+02    1.21028e+01    4.45881e-06


DD  step 55639999  vol min/aver 0.693  load imb.: force  1.6%  pme mesh/force 0.556
           Step           Time
       55640000   111280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57586e+03    2.38930e+04    1.66835e+04    1.40821e+03   -4.19983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28211e+03    1.41220e+05    4.69167e+05   -2.76450e+04   -3.52226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96879e+04   -2.86619e+06    5.66589e+05   -2.29960e+06    5.25374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.06900e+02   -7.72854e+01    4.59229e-06


DD  step 55644999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       55645000   111290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35314e+03    2.42829e+04    1.66213e+04    1.40514e+03   -4.19629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24381e+03    1.40982e+05    4.73541e+05   -2.77883e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94045e+04   -2.87319e+06    5.65773e+05   -2.30742e+06    5.25441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.09047e+02    5.74885e+01    4.43921e-06


DD  step 55649999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       55650000   111300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38760e+03    2.43834e+04    1.65955e+04    1.41182e+03   -4.10492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33395e+03    1.40965e+05    4.70433e+05   -2.76832e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92299e+04   -2.86951e+06    5.65662e+05   -2.30385e+06    5.25508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.07470e+02   -4.02614e+01    4.35833e-06


DD  step 55654999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       55655000   111310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41197e+03    2.41311e+04    1.66526e+04    1.48158e+03   -4.26653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34300e+03    1.41310e+05    4.71116e+05   -2.76993e+04   -3.52602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95749e+04   -2.86797e+06    5.66129e+05   -2.30184e+06    5.25570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.07712e+02   -3.45449e+01    4.46141e-06


DD  step 55659999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       55660000   111320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47360e+03    2.38367e+04    1.67015e+04    1.40629e+03   -4.24973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25079e+03    1.41298e+05    4.76808e+05   -2.77706e+04   -3.53683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96074e+04   -2.87347e+06    5.64025e+05   -2.30945e+06    5.25635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09173e+02   -2.08781e+02    1.15610e+02    4.57700e-06


DD  step 55664999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       55665000   111330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44805e+03    2.37283e+04    1.67543e+04    1.47456e+03   -4.31973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35533e+03    1.41165e+05    4.78427e+05   -2.77641e+04   -3.53737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87266e+06    5.65993e+05   -2.30666e+06    5.25701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.08683e+02    1.35785e+02    4.52572e-06


DD  step 55669999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       55670000   111340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31752e+03    2.39350e+04    1.64605e+04    1.42506e+03   -4.31877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31496e+03    1.41670e+05    4.71703e+05   -2.76586e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97070e+04   -2.86897e+06    5.66222e+05   -2.30274e+06    5.25767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.07102e+02    1.99514e+01    4.40425e-06


DD  step 55674999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       55675000   111350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63161e+03    2.40166e+04    1.64791e+04    1.46447e+03   -4.29095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12562e+03    1.41464e+05    4.69818e+05   -2.77518e+04   -3.52685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96146e+04   -2.87028e+06    5.65773e+05   -2.30450e+06    5.25834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.08499e+02   -6.18481e+01    4.48515e-06


DD  step 55679999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       55680000   111360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48878e+03    2.38425e+04    1.66321e+04    1.47421e+03   -4.26905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13064e+03    1.40690e+05    4.73024e+05   -2.77225e+04   -3.52749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94524e+04   -2.86875e+06    5.65819e+05   -2.30293e+06    5.25898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.08059e+02    4.63383e+01    4.53660e-06


DD  step 55684999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       55685000   111370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36785e+03    2.38793e+04    1.68976e+04    1.37567e+03   -4.25127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08241e+03    1.41124e+05    4.72768e+05   -2.77259e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94566e+04   -2.87185e+06    5.64154e+05   -2.30770e+06    5.25969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09244e+02   -2.08111e+02   -1.04832e+01    4.38503e-06


DD  step 55689999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       55690000   111380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20721e+03    2.40637e+04    1.64286e+04    1.44505e+03   -4.37596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12906e+03    1.41084e+05    4.72947e+05   -2.77484e+04   -3.53257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95902e+04   -2.87380e+06    5.63441e+05   -2.31036e+06    5.26034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08853e+02   -2.08448e+02   -1.22576e+01    4.49666e-06


DD  step 55694999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       55695000   111390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49721e+03    2.38449e+04    1.66507e+04    1.37671e+03   -4.33429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16968e+03    1.41710e+05    4.69928e+05   -2.77155e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92863e+04   -2.87040e+06    5.66740e+05   -2.30366e+06    5.26100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10662e+02   -2.07954e+02   -3.49804e+01    4.31059e-06


DD  step 55699999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       55700000   111400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14686e+03    2.40606e+04    1.67932e+04    1.48868e+03   -4.28048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34788e+03    1.40725e+05    4.72069e+05   -2.77397e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93894e+04   -2.86890e+06    5.67603e+05   -2.30130e+06    5.26160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11135e+02   -2.08317e+02    4.54739e+01    4.60616e-06


DD  step 55704999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       55705000   111410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39709e+03    2.39128e+04    1.65802e+04    1.42942e+03   -4.20590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41027e+03    1.41184e+05    4.71346e+05   -2.77105e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96035e+04   -2.86868e+06    5.65408e+05   -2.30327e+06    5.26234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.07879e+02   -1.15012e+01    4.64012e-06

Writing checkpoint, step 55706100 at Mon Sep 11 22:31:54 2023



DD  step 55709999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       55710000   111420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63731e+03    2.37551e+04    1.65539e+04    1.45228e+03   -4.30096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41409e+03    1.41081e+05    4.72507e+05   -2.76867e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94522e+04   -2.87029e+06    5.65122e+05   -2.30517e+06    5.26295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07523e+02    1.87762e+00    4.36612e-06


DD  step 55714999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       55715000   111430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27383e+03    2.38481e+04    1.65401e+04    1.33551e+03   -4.26367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25852e+03    1.41531e+05    4.72938e+05   -2.77438e+04   -3.53681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93241e+04   -2.87777e+06    5.65554e+05   -2.31221e+06    5.26360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.08378e+02   -3.02316e+01    4.44062e-06


DD  step 55719999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       55720000   111440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54486e+03    2.41395e+04    1.68865e+04    1.38043e+03   -4.24661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39876e+03    1.41469e+05    4.68884e+05   -2.76902e+04   -3.52393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94341e+04   -2.86773e+06    5.66883e+05   -2.30085e+06    5.26431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.07575e+02   -5.33444e+01    4.40736e-06


DD  step 55724999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.579
           Step           Time
       55725000   111450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68146e+03    2.37990e+04    1.67321e+04    1.41314e+03   -4.30318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04927e+03    1.41469e+05    4.70444e+05   -2.76999e+04   -3.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94973e+04   -2.86849e+06    5.64571e+05   -2.30392e+06    5.26492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.07721e+02   -9.28569e+01    4.46559e-06


DD  step 55729999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       55730000   111460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39423e+03    2.37226e+04    1.64223e+04    1.45188e+03   -4.23536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21434e+03    1.42099e+05    4.75456e+05   -2.76760e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96734e+04   -2.87136e+06    5.67014e+05   -2.30435e+06    5.26560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10811e+02   -2.07363e+02    4.90357e+01    4.60500e-06


DD  step 55734999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       55735000   111470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67463e+03    2.39882e+04    1.65616e+04    1.38920e+03   -4.23263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18243e+03    1.41277e+05    4.70794e+05   -2.77261e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94134e+04   -2.87078e+06    5.64951e+05   -2.30583e+06    5.26626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.08114e+02   -4.49513e+01    4.42036e-06


DD  step 55739999  vol min/aver 0.643  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       55740000   111480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61809e+03    2.37258e+04    1.68046e+04    1.41166e+03   -4.30675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42931e+03    1.41154e+05    4.72496e+05   -2.76535e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96225e+04   -2.87005e+06    5.65109e+05   -2.30495e+06    5.26691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.07027e+02   -1.69697e+01    4.53763e-06


DD  step 55744999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       55745000   111490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37915e+03    2.39904e+04    1.65980e+04    1.56590e+03   -4.34359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31490e+03    1.41605e+05    4.73605e+05   -2.77620e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95815e+04   -2.86824e+06    5.65650e+05   -2.30259e+06    5.26759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.08653e+02    1.01420e+02    4.65411e-06


DD  step 55749999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       55750000   111500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62784e+03    2.38238e+04    1.66649e+04    1.50506e+03   -4.28186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18146e+03    1.41309e+05    4.73115e+05   -2.76996e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97497e+04   -2.87197e+06    5.65807e+05   -2.30616e+06    5.26822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.07716e+02   -1.80162e+01    4.50389e-06


DD  step 55754999  vol min/aver 0.703  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       55755000   111510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86262e+03    2.40327e+04    1.65618e+04    1.43187e+03   -4.23718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34041e+03    1.41080e+05    4.70567e+05   -2.76850e+04   -3.52467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94760e+04   -2.86724e+06    5.66193e+05   -2.30105e+06    5.26894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.07498e+02   -4.52617e+01    4.33138e-06


DD  step 55759999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       55760000   111520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49100e+03    2.41317e+04    1.64448e+04    1.40891e+03   -4.18928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21266e+03    1.41546e+05    4.72837e+05   -2.76716e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.86814e+06    5.65763e+05   -2.30238e+06    5.26954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.07297e+02    4.93834e+00    4.47626e-06


DD  step 55764999  vol min/aver 0.669  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       55765000   111530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35320e+03    2.38821e+04    1.67183e+04    1.44798e+03   -4.39803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29889e+03    1.41209e+05    4.76213e+05   -2.77002e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95072e+04   -2.86997e+06    5.63547e+05   -2.30642e+06    5.27025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.07726e+02    1.47774e+02    4.50546e-06


DD  step 55769999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       55770000   111540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17615e+03    2.39831e+04    1.65787e+04    1.48018e+03   -4.26321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24137e+03    1.41098e+05    4.74707e+05   -2.77641e+04   -3.53352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94519e+04   -2.87283e+06    5.65984e+05   -2.30684e+06    5.27087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.08684e+02    2.81911e+01    4.46367e-06


DD  step 55774999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       55775000   111550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43103e+03    2.38264e+04    1.65638e+04    1.42102e+03   -4.18053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33397e+03    1.41577e+05    4.71869e+05   -2.76949e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93543e+04   -2.86922e+06    5.65726e+05   -2.30349e+06    5.27151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.07646e+02    1.00727e+01    4.57913e-06


DD  step 55779999  vol min/aver 0.646  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       55780000   111560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58918e+03    2.38373e+04    1.67460e+04    1.50439e+03   -4.22326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29206e+03    1.40872e+05    4.71001e+05   -2.76748e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93507e+04   -2.87002e+06    5.66216e+05   -2.30381e+06    5.27226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.07345e+02   -6.82685e+01    4.41185e-06


DD  step 55784999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       55785000   111570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73111e+03    2.39109e+04    1.66392e+04    1.42525e+03   -4.24660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13470e+03    1.41566e+05    4.74583e+05   -2.77181e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93451e+04   -2.87027e+06    5.65794e+05   -2.30448e+06    5.27294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.07993e+02    1.24565e+01    4.51837e-06


DD  step 55789999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       55790000   111580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72972e+03    2.36457e+04    1.68051e+04    1.47801e+03   -4.23323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22489e+03    1.41285e+05    4.71401e+05   -2.77182e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93669e+04   -2.87056e+06    5.67994e+05   -2.30256e+06    5.27352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11349e+02   -2.07995e+02   -2.05381e+01    4.60066e-06


DD  step 55794999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       55795000   111590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61474e+03    2.40584e+04    1.66034e+04    1.38791e+03   -4.24291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26758e+03    1.41292e+05    4.72720e+05   -2.77094e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95934e+04   -2.87016e+06    5.64562e+05   -2.30559e+06    5.27430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.07863e+02   -1.10225e+01    4.50667e-06


DD  step 55799999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       55800000   111600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56307e+03    2.36722e+04    1.65583e+04    1.39414e+03   -4.12827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25988e+03    1.41244e+05    4.69322e+05   -2.77187e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96636e+04   -2.87001e+06    5.64223e+05   -2.30579e+06    5.27490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09282e+02   -2.08003e+02   -7.22092e+01    4.49685e-06


DD  step 55804999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       55805000   111610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73895e+03    2.39599e+04    1.65181e+04    1.45810e+03   -4.25540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26626e+03    1.40885e+05    4.71818e+05   -2.77411e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95423e+04   -2.87093e+06    5.64209e+05   -2.30672e+06    5.27559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.08338e+02   -1.93549e+01    4.37892e-06


DD  step 55809999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       55810000   111620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54600e+03    2.39207e+04    1.69324e+04    1.48225e+03   -4.24492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20252e+03    1.41356e+05    4.73440e+05   -2.77028e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92668e+04   -2.87269e+06    5.66226e+05   -2.30647e+06    5.27622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.07764e+02   -1.53370e+01    4.60585e-06


DD  step 55814999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       55815000   111630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16417e+03    2.44348e+04    1.68267e+04    1.53291e+03   -4.21573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42213e+03    1.41248e+05    4.70428e+05   -2.76835e+04   -3.52621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92726e+04   -2.86878e+06    5.65811e+05   -2.30297e+06    5.27689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.07475e+02   -7.04515e+00    4.42322e-06


DD  step 55819999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       55820000   111640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39821e+03    2.43002e+04    1.64609e+04    1.40133e+03   -4.14825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31737e+03    1.41421e+05    4.73633e+05   -2.77261e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93834e+04   -2.87105e+06    5.64577e+05   -2.30647e+06    5.27760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.08113e+02    2.17527e+01    4.44863e-06


DD  step 55824999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       55825000   111650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37958e+03    2.38776e+04    1.67100e+04    1.38306e+03   -4.32431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32660e+03    1.40773e+05    4.70459e+05   -2.77095e+04   -3.52488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96843e+04   -2.86832e+06    5.67460e+05   -2.30086e+06    5.27820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.07864e+02   -2.52712e+01    4.49863e-06


DD  step 55829999  vol min/aver 0.628  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       55830000   111660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62338e+03    2.43061e+04    1.65300e+04    1.39078e+03   -4.21039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21781e+03    1.41660e+05    4.72597e+05   -2.76652e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93961e+04   -2.86990e+06    5.66838e+05   -2.30306e+06    5.27888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.07201e+02   -6.52470e+01    4.35260e-06


DD  step 55834999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       55835000   111670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31163e+03    2.36818e+04    1.64285e+04    1.44311e+03   -4.12704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17726e+03    1.41382e+05    4.73684e+05   -2.76999e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.87241e+06    5.65706e+05   -2.30671e+06    5.27949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.07720e+02    1.61781e+01    4.47756e-06

Writing checkpoint, step 55836050 at Mon Sep 11 22:46:54 2023



DD  step 55839999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       55840000   111680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69318e+03    2.37428e+04    1.64641e+04    1.45678e+03   -4.19443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11767e+03    1.41206e+05    4.72234e+05   -2.76965e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94400e+04   -2.87322e+06    5.65536e+05   -2.30768e+06    5.28016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.07669e+02   -6.48948e+01    4.46570e-06


DD  step 55844999  vol min/aver 0.645  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       55845000   111690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77911e+03    2.38389e+04    1.66421e+04    1.34623e+03   -4.26979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21142e+03    1.40471e+05    4.71440e+05   -2.77150e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95920e+04   -2.87116e+06    5.63618e+05   -2.30754e+06    5.28083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08950e+02   -2.07947e+02   -4.51916e+01    4.46600e-06


DD  step 55849999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       55850000   111700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45776e+03    2.40264e+04    1.64726e+04    1.48226e+03   -4.27145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21805e+03    1.41451e+05    4.69037e+05   -2.77358e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92447e+04   -2.87194e+06    5.65416e+05   -2.30653e+06    5.28155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.08259e+02   -1.08804e+02    4.35094e-06


DD  step 55854999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       55855000   111710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24176e+03    2.38777e+04    1.64687e+04    1.41719e+03   -4.28814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32921e+03    1.41053e+05    4.73715e+05   -2.77308e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94304e+04   -2.87431e+06    5.66339e+05   -2.30797e+06    5.28217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.08183e+02    2.42695e+01    4.45637e-06


DD  step 55859999  vol min/aver 0.653  load imb.: force  3.8%  pme mesh/force 0.565
           Step           Time
       55860000   111720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50119e+03    2.40071e+04    1.64641e+04    1.40493e+03   -4.29219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31255e+03    1.41097e+05    4.72043e+05   -2.77212e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95424e+04   -2.87096e+06    5.66711e+05   -2.30425e+06    5.28289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.08039e+02   -4.53777e+00    4.65441e-06


DD  step 55864999  vol min/aver 0.630  load imb.: force  4.0%  pme mesh/force 0.586
           Step           Time
       55865000   111730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68372e+03    2.37493e+04    1.64893e+04    1.48290e+03   -4.14548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27325e+03    1.41190e+05    4.74825e+05   -2.77260e+04   -3.53504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94322e+04   -2.87379e+06    5.67006e+05   -2.30678e+06    5.28353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10807e+02   -2.08112e+02    5.34074e+01    4.35884e-06


DD  step 55869999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       55870000   111740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73258e+03    2.40657e+04    1.65563e+04    1.44399e+03   -4.22478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14408e+03    1.40453e+05    4.72287e+05   -2.77495e+04   -3.53257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92896e+04   -2.87457e+06    5.67348e+05   -2.30722e+06    5.28418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.08465e+02   -6.57217e+01    4.24567e-06


DD  step 55874999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       55875000   111750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44375e+03    2.36135e+04    1.63335e+04    1.37171e+03   -4.19776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42106e+03    1.41570e+05    4.75652e+05   -2.77512e+04   -3.53686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94105e+04   -2.87499e+06    5.65120e+05   -2.30987e+06    5.28487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.08490e+02    8.46063e+01    4.60561e-06


DD  step 55879999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       55880000   111760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64800e+03    2.41442e+04    1.65949e+04    1.49465e+03   -4.32611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44794e+03    1.40874e+05    4.72331e+05   -2.76882e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93041e+04   -2.86875e+06    5.65696e+05   -2.30305e+06    5.28555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07545e+02   -6.34415e+00    4.48660e-06


DD  step 55884999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       55885000   111770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35404e+03    2.40783e+04    1.66091e+04    1.49848e+03   -4.25267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46297e+03    1.41237e+05    4.70578e+05   -2.76744e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94601e+04   -2.86866e+06    5.66766e+05   -2.30189e+06    5.28618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10676e+02   -2.07340e+02   -5.50990e+01    4.54231e-06


DD  step 55889999  vol min/aver 0.650  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       55890000   111780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66088e+03    2.39887e+04    1.65281e+04    1.48628e+03   -4.25517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21233e+03    1.41191e+05    4.72014e+05   -2.76853e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94546e+04   -2.86984e+06    5.65107e+05   -2.30473e+06    5.28687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.07503e+02   -9.59552e+01    4.42857e-06


DD  step 55894999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       55895000   111790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23598e+03    2.36124e+04    1.62987e+04    1.37871e+03   -4.25013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26776e+03    1.41571e+05    4.72560e+05   -2.77260e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93583e+04   -2.87199e+06    5.65256e+05   -2.30673e+06    5.28751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.08111e+02    1.73756e+01    4.57851e-06


DD  step 55899999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       55900000   111800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43846e+03    2.43748e+04    1.66188e+04    1.39205e+03   -4.20555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22515e+03    1.40973e+05    4.78650e+05   -2.77067e+04   -3.53687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95023e+04   -2.87161e+06    5.66263e+05   -2.30534e+06    5.28820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.07823e+02    1.33540e+02    4.47020e-06


DD  step 55904999  vol min/aver 0.666  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       55905000   111810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42359e+03    2.39133e+04    1.66670e+04    1.44213e+03   -4.26400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30725e+03    1.41309e+05    4.74112e+05   -2.76886e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94535e+04   -2.87007e+06    5.64678e+05   -2.30539e+06    5.28884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.07552e+02    4.51557e+01    4.41888e-06


DD  step 55909999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       55910000   111820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68861e+03    2.41392e+04    1.64903e+04    1.37588e+03   -4.18904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22609e+03    1.41409e+05    4.71598e+05   -2.77172e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96824e+04   -2.87140e+06    5.63996e+05   -2.30741e+06    5.28955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.07980e+02   -4.55695e+01    4.37799e-06


DD  step 55914999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       55915000   111830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53932e+03    2.40818e+04    1.65547e+04    1.44143e+03   -4.23493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38832e+03    1.41226e+05    4.71120e+05   -2.77067e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95038e+04   -2.87282e+06    5.64418e+05   -2.30840e+06    5.29016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.07823e+02   -3.34010e+01    4.31114e-06


DD  step 55919999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       55920000   111840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67300e+03    2.39599e+04    1.65789e+04    1.39054e+03   -4.26789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27286e+03    1.41046e+05    4.73504e+05   -2.77612e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92819e+04   -2.87380e+06    5.65687e+05   -2.30812e+06    5.29082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.08640e+02   -7.17563e+00    4.48489e-06


DD  step 55924999  vol min/aver 0.656  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       55925000   111850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49321e+03    2.43763e+04    1.64886e+04    1.56575e+03   -4.21097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22485e+03    1.40989e+05    4.73131e+05   -2.77342e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93233e+04   -2.86938e+06    5.65888e+05   -2.30350e+06    5.29148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.08235e+02    1.15598e+01    4.45512e-06


DD  step 55929999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       55930000   111860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46258e+03    2.36530e+04    1.66015e+04    1.36603e+03   -4.25315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32845e+03    1.40706e+05    4.74406e+05   -2.77160e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95087e+04   -2.87023e+06    5.66110e+05   -2.30412e+06    5.29212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.07961e+02    7.00213e+01    4.41981e-06


DD  step 55934999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       55935000   111870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38991e+03    2.35879e+04    1.64976e+04    1.47088e+03   -4.22570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27085e+03    1.40893e+05    4.76441e+05   -2.78131e+04   -3.53550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91998e+04   -2.87378e+06    5.65740e+05   -2.30804e+06    5.29280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.09419e+02    1.18766e+02    4.52882e-06


DD  step 55939999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       55940000   111880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59216e+03    2.42865e+04    1.66247e+04    1.44008e+03   -4.24335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24296e+03    1.41716e+05    4.75143e+05   -2.76892e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93684e+04   -2.86879e+06    5.68654e+05   -2.30013e+06    5.29344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11711e+02   -2.07560e+02    7.91902e+01    4.49516e-06


DD  step 55944999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       55945000   111890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52718e+03    2.40837e+04    1.64971e+04    1.45204e+03   -4.20147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22962e+03    1.41465e+05    4.72084e+05   -2.76708e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95422e+04   -2.87262e+06    5.68222e+05   -2.30440e+06    5.29409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11474e+02   -2.07285e+02   -5.26348e+01    4.43951e-06


DD  step 55949999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       55950000   111900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52546e+03    2.35508e+04    1.65573e+04    1.40133e+03   -4.12873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35514e+03    1.41103e+05    4.73809e+05   -2.76798e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95479e+04   -2.87122e+06    5.62313e+05   -2.30890e+06    5.29482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08235e+02   -2.07419e+02    2.51023e+01    4.41840e-06


DD  step 55954999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       55955000   111910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78535e+03    2.42146e+04    1.62865e+04    1.36151e+03   -4.29617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24347e+03    1.41281e+05    4.71209e+05   -2.76579e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93012e+04   -2.87149e+06    5.65419e+05   -2.30607e+06    5.29544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.07092e+02   -9.29180e+01    4.42818e-06


DD  step 55959999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       55960000   111920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75220e+03    2.38790e+04    1.64709e+04    1.42746e+03   -4.22810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18641e+03    1.41040e+05    4.68663e+05   -2.76740e+04   -3.52353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93590e+04   -2.86865e+06    5.67630e+05   -2.30102e+06    5.29606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.07334e+02   -9.32687e+01    4.48911e-06


DD  step 55964999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       55965000   111930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47356e+03    2.40798e+04    1.64129e+04    1.47621e+03   -4.26636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29844e+03    1.41284e+05    4.70465e+05   -2.77248e+04   -3.52512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96992e+04   -2.86793e+06    5.65861e+05   -2.30207e+06    5.29674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.08094e+02   -2.12271e+01    4.34817e-06

Writing checkpoint, step 55965800 at Mon Sep 11 23:01:54 2023



DD  step 55969999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       55970000   111940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40748e+03    2.37301e+04    1.65439e+04    1.38572e+03   -4.25416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21772e+03    1.40997e+05    4.74455e+05   -2.77238e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94114e+04   -2.87146e+06    5.65252e+05   -2.30620e+06    5.29740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.08078e+02    4.87363e+01    4.37182e-06


DD  step 55974999  vol min/aver 0.669  load imb.: force  4.0%  pme mesh/force 0.570
           Step           Time
       55975000   111950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53478e+03    2.37244e+04    1.65495e+04    1.37851e+03   -4.33209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33432e+03    1.41306e+05    4.73762e+05   -2.76990e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93300e+04   -2.87189e+06    5.64947e+05   -2.30694e+06    5.29810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07708e+02   -4.95543e+00    4.36901e-06


DD  step 55979999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       55980000   111960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38900e+03    2.42690e+04    1.63119e+04    1.35307e+03   -4.17465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31194e+03    1.40795e+05    4.76292e+05   -2.77778e+04   -3.53622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94454e+04   -2.87400e+06    5.66803e+05   -2.30720e+06    5.29878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.08888e+02    1.22120e+02    4.49898e-06


DD  step 55984999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       55985000   111970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63722e+03    2.39618e+04    1.65535e+04    1.43982e+03   -4.27004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27951e+03    1.40868e+05    4.72850e+05   -2.77256e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95805e+04   -2.87202e+06    5.66925e+05   -2.30509e+06    5.29946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.08106e+02   -1.17373e+01    4.39343e-06


DD  step 55989999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       55990000   111980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33594e+03    2.40502e+04    1.67598e+04    1.43859e+03   -4.19306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22505e+03    1.40954e+05    4.72164e+05   -2.77095e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95563e+04   -2.86868e+06    5.65560e+05   -2.30312e+06    5.30011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.07865e+02   -9.95134e+00    4.47837e-06


DD  step 55994999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       55995000   111990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57569e+03    2.37213e+04    1.66765e+04    1.40917e+03   -4.14211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36284e+03    1.41639e+05    4.73525e+05   -2.77428e+04   -3.53330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95786e+04   -2.87270e+06    5.64653e+05   -2.30805e+06    5.30079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.08364e+02   -1.85562e-01    4.43184e-06


DD  step 55999999  vol min/aver 0.681  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       56000000   112000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88281e+03    2.39130e+04    1.66238e+04    1.49886e+03   -4.26613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26141e+03    1.40972e+05    4.72337e+05   -2.77205e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92748e+04   -2.87156e+06    5.66922e+05   -2.30464e+06    5.30148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10761e+02   -2.08029e+02   -3.86724e+01    4.44423e-06


DD  step 56004999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       56005000   112010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56115e+03    2.35872e+04    1.65436e+04    1.45830e+03   -4.21036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42473e+03    1.41298e+05    4.73264e+05   -2.77396e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96173e+04   -2.86985e+06    5.66966e+05   -2.30288e+06    5.30208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.08316e+02    2.13303e+01    4.54404e-06


DD  step 56009999  vol min/aver 0.656  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       56010000   112020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58271e+03    2.34775e+04    1.67043e+04    1.53324e+03   -4.34346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25009e+03    1.40773e+05    4.70902e+05   -2.77312e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91741e+04   -2.87494e+06    5.63029e+05   -2.31191e+06    5.30276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08627e+02   -2.08190e+02   -7.57527e+01    4.35125e-06


DD  step 56014999  vol min/aver 0.642  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       56015000   112030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28068e+03    2.37908e+04    1.64049e+04    1.39618e+03   -4.29229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27868e+03    1.41139e+05    4.73458e+05   -2.77078e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92864e+04   -2.86999e+06    5.63730e+05   -2.30626e+06    5.30338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.07839e+02    4.74115e+01    4.41817e-06


DD  step 56019999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       56020000   112040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80128e+03    2.42505e+04    1.67065e+04    1.48000e+03   -4.22799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23522e+03    1.41022e+05    4.68808e+05   -2.77125e+04   -3.52469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92890e+04   -2.86903e+06    5.65443e+05   -2.30359e+06    5.30416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07910e+02   -1.14177e+02    4.45778e-06


DD  step 56024999  vol min/aver 0.659  load imb.: force  4.3%  pme mesh/force 0.595
           Step           Time
       56025000   112050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36652e+03    2.34403e+04    1.67942e+04    1.35502e+03   -4.23112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25390e+03    1.41249e+05    4.71041e+05   -2.76986e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94417e+04   -2.87290e+06    5.66332e+05   -2.30657e+06    5.30476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.07701e+02   -4.50300e+01    4.60752e-06


DD  step 56029999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       56030000   112060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46817e+03    2.37084e+04    1.65152e+04    1.38874e+03   -4.29717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24608e+03    1.41307e+05    4.70004e+05   -2.77577e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93290e+04   -2.87290e+06    5.65257e+05   -2.30764e+06    5.30542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.08587e+02   -5.92119e+01    4.55694e-06


DD  step 56034999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       56035000   112070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33500e+03    2.39338e+04    1.63704e+04    1.41911e+03   -4.26359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39416e+03    1.41525e+05    4.74074e+05   -2.77356e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94611e+04   -2.87136e+06    5.65562e+05   -2.30580e+06    5.30612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.08255e+02    2.59488e+01    4.55450e-06


DD  step 56039999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       56040000   112080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71001e+03    2.40219e+04    1.66893e+04    1.43581e+03   -4.31336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26459e+03    1.40861e+05    4.71972e+05   -2.77385e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94610e+04   -2.87256e+06    5.66523e+05   -2.30603e+06    5.30680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.08299e+02   -5.69440e+01    4.37709e-06


DD  step 56044999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       56045000   112090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68763e+03    2.34829e+04    1.65799e+04    1.40633e+03   -4.19840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28178e+03    1.41924e+05    4.71830e+05   -2.77100e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95504e+04   -2.87026e+06    5.66500e+05   -2.30376e+06    5.30746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.07871e+02   -2.81052e+01    4.41839e-06


DD  step 56049999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       56050000   112100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62547e+03    2.37395e+04    1.65423e+04    1.38209e+03   -4.23874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30430e+03    1.41385e+05    4.72166e+05   -2.77083e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94577e+04   -2.87107e+06    5.65322e+05   -2.30575e+06    5.30813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07847e+02   -8.25822e+00    4.39655e-06


DD  step 56054999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       56055000   112110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75253e+03    2.38776e+04    1.65849e+04    1.49605e+03   -4.19943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35068e+03    1.41154e+05    4.71179e+05   -2.76618e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97552e+04   -2.86681e+06    5.67076e+05   -2.29973e+06    5.30877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10846e+02   -2.07150e+02   -3.00556e+01    4.58475e-06


DD  step 56059999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       56060000   112120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74351e+03    2.42347e+04    1.63271e+04    1.42919e+03   -4.21045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22364e+03    1.41394e+05    4.73476e+05   -2.77267e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93255e+04   -2.86778e+06    5.65554e+05   -2.30223e+06    5.30948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.08122e+02    8.52884e+00    4.36621e-06


DD  step 56064999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.575
           Step           Time
       56065000   112130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73143e+03    2.42725e+04    1.66019e+04    1.44103e+03   -4.32463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20527e+03    1.41033e+05    4.73731e+05   -2.77285e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96192e+04   -2.87055e+06    5.64034e+05   -2.30652e+06    5.31014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09178e+02   -2.08149e+02    1.48337e+00    4.44391e-06


DD  step 56069999  vol min/aver 0.636  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       56070000   112140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63931e+03    2.38332e+04    1.64643e+04    1.44928e+03   -4.18055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20502e+03    1.41196e+05    4.74417e+05   -2.77333e+04   -3.53266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91690e+04   -2.87220e+06    5.68398e+05   -2.30380e+06    5.31074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11570e+02   -2.08222e+02   -1.22362e+00    4.44078e-06


DD  step 56074999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       56075000   112150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42370e+03    2.37516e+04    1.66371e+04    1.41615e+03   -4.28772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44231e+03    1.41075e+05    4.71743e+05   -2.77273e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94388e+04   -2.87355e+06    5.66564e+05   -2.30699e+06    5.31146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.08131e+02    6.62184e+00    4.38606e-06


DD  step 56079999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       56080000   112160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64894e+03    2.38374e+04    1.64643e+04    1.44494e+03   -4.21236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22945e+03    1.40712e+05    4.73715e+05   -2.77456e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94525e+04   -2.87025e+06    5.65612e+05   -2.30464e+06    5.31212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.08406e+02    2.61303e+01    4.40806e-06


DD  step 56084999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       56085000   112170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35802e+03    2.41622e+04    1.64447e+04    1.40609e+03   -4.26563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22502e+03    1.41154e+05    4.76141e+05   -2.76945e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94925e+04   -2.87170e+06    5.64370e+05   -2.30733e+06    5.31279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09362e+02   -2.07639e+02    5.71841e+01    4.48773e-06


DD  step 56089999  vol min/aver 0.698  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       56090000   112180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73949e+03    2.39579e+04    1.64886e+04    1.51493e+03   -4.32674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44367e+03    1.41079e+05    4.72809e+05   -2.76868e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96155e+04   -2.86777e+06    5.65704e+05   -2.30207e+06    5.31349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.07524e+02   -1.74994e+01    4.52067e-06


DD  step 56094999  vol min/aver 0.666  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       56095000   112190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30229e+03    2.38949e+04    1.63547e+04    1.38453e+03   -4.02125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27344e+03    1.41542e+05    4.73423e+05   -2.77495e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95813e+04   -2.87181e+06    5.65670e+05   -2.30614e+06    5.31413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.08464e+02    4.52806e+01    4.47292e-06

Writing checkpoint, step 56095650 at Mon Sep 11 23:16:54 2023



DD  step 56099999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       56100000   112200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40121e+03    2.37925e+04    1.65714e+04    1.40138e+03   -4.17348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31749e+03    1.41623e+05    4.71602e+05   -2.77133e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93354e+04   -2.87198e+06    5.66043e+05   -2.30594e+06    5.31477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.07922e+02   -4.57868e+01    4.60009e-06


DD  step 56104999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       56105000   112210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23604e+03    2.38788e+04    1.65387e+04    1.46870e+03   -4.34146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33579e+03    1.41244e+05    4.70790e+05   -2.76493e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94448e+04   -2.86988e+06    5.67198e+05   -2.30269e+06    5.31542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.06963e+02    1.48845e+00    4.54017e-06


DD  step 56109999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       56110000   112220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56877e+03    2.36708e+04    1.63649e+04    1.35808e+03   -4.19254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14328e+03    1.41876e+05    4.76776e+05   -2.77538e+04   -3.53672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92508e+04   -2.87366e+06    5.66132e+05   -2.30753e+06    5.31614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.08529e+02    9.60713e+01    4.56824e-06


DD  step 56114999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       56115000   112230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28254e+03    2.43019e+04    1.65788e+04    1.46334e+03   -4.12909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29494e+03    1.41648e+05    4.71732e+05   -2.76985e+04   -3.52655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93623e+04   -2.86771e+06    5.67016e+05   -2.30069e+06    5.31680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10813e+02   -2.07700e+02    1.16037e+01    4.60956e-06


DD  step 56119999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       56120000   112240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57799e+03    2.41861e+04    1.66319e+04    1.41911e+03   -4.33352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20502e+03    1.41666e+05    4.69976e+05   -2.76668e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94034e+04   -2.87046e+06    5.66282e+05   -2.30417e+06    5.31753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.07225e+02   -1.45008e+02    4.52092e-06


DD  step 56124999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       56125000   112250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24624e+03    2.39640e+04    1.64447e+04    1.33889e+03   -4.19635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43529e+03    1.41522e+05    4.73952e+05   -2.77325e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95021e+04   -2.87198e+06    5.63289e+05   -2.30870e+06    5.31817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08770e+02   -2.08209e+02    5.11977e+01    4.48320e-06


DD  step 56129999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       56130000   112260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38213e+03    2.39758e+04    1.63620e+04    1.38268e+03   -4.07673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35750e+03    1.42052e+05    4.75509e+05   -2.77048e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95102e+04   -2.87019e+06    5.64056e+05   -2.30614e+06    5.31887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09190e+02   -2.07794e+02    8.79409e+01    4.45779e-06


DD  step 56134999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       56135000   112270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43563e+03    2.37331e+04    1.65917e+04    1.42769e+03   -4.27318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25704e+03    1.41512e+05    4.74427e+05   -2.76964e+04   -3.53507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95007e+04   -2.87415e+06    5.65323e+05   -2.30883e+06    5.31946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.07668e+02    2.87986e+01    4.55615e-06


DD  step 56139999  vol min/aver 0.693  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       56140000   112280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46179e+03    2.39883e+04    1.64320e+04    1.47042e+03   -4.19543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32683e+03    1.41579e+05    4.73026e+05   -2.77122e+04   -3.53388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95685e+04   -2.87394e+06    5.64374e+05   -2.30956e+06    5.32014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.07905e+02   -2.62756e-02    4.43630e-06


DD  step 56144999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       56145000   112290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37670e+03    2.37646e+04    1.65728e+04    1.41381e+03   -4.23658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26557e+03    1.41777e+05    4.70344e+05   -2.77004e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93948e+04   -2.87293e+06    5.65714e+05   -2.30722e+06    5.32081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.07728e+02   -5.87579e+01    4.55448e-06


DD  step 56149999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       56150000   112300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46705e+03    2.38014e+04    1.66106e+04    1.39711e+03   -4.18437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37717e+03    1.40705e+05    4.73233e+05   -2.77666e+04   -3.53403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93617e+04   -2.87503e+06    5.66241e+05   -2.30879e+06    5.32148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.08721e+02    1.99829e+01    4.59421e-06


DD  step 56154999  vol min/aver 0.665  load imb.: force  4.6%  pme mesh/force 0.586
           Step           Time
       56155000   112310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67075e+03    2.39943e+04    1.67500e+04    1.52824e+03   -4.22803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35199e+03    1.40976e+05    4.72046e+05   -2.76638e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94251e+04   -2.87016e+06    5.66577e+05   -2.30358e+06    5.32214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.07180e+02   -1.65023e+01    4.47575e-06


DD  step 56159999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       56160000   112320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54603e+03    2.33014e+04    1.65166e+04    1.42863e+03   -4.23031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31357e+03    1.41200e+05    4.73834e+05   -2.77017e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95657e+04   -2.87063e+06    5.65327e+05   -2.30531e+06    5.32278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.07748e+02    1.92979e+01    4.61769e-06


DD  step 56164999  vol min/aver 0.642  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       56165000   112330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53016e+03    2.39924e+04    1.65408e+04    1.40380e+03   -4.36567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09495e+03    1.41112e+05    4.71621e+05   -2.77465e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94369e+04   -2.87135e+06    5.65092e+05   -2.30626e+06    5.32348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.08420e+02   -3.66443e+01    4.42938e-06


DD  step 56169999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       56170000   112340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62697e+03    2.38443e+04    1.65386e+04    1.43948e+03   -4.28947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27386e+03    1.41131e+05    4.71339e+05   -2.77323e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95079e+04   -2.86886e+06    5.66726e+05   -2.30213e+06    5.32410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.08206e+02   -2.41832e+01    4.59587e-06


DD  step 56174999  vol min/aver 0.672  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       56175000   112350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55129e+03    2.38027e+04    1.64545e+04    1.41109e+03   -4.15474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38570e+03    1.40956e+05    4.74644e+05   -2.77159e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93810e+04   -2.87006e+06    5.66617e+05   -2.30344e+06    5.32477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.07960e+02    5.53751e+01    4.42101e-06


DD  step 56179999  vol min/aver 0.660  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       56180000   112360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45559e+03    2.37860e+04    1.63917e+04    1.36372e+03   -4.33125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33177e+03    1.41125e+05    4.71044e+05   -2.77228e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94507e+04   -2.87256e+06    5.65132e+05   -2.30742e+06    5.32543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.08063e+02   -3.71381e+01    4.48389e-06


DD  step 56184999  vol min/aver 0.660  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       56185000   112370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55918e+03    2.35081e+04    1.65402e+04    1.39408e+03   -4.18129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25523e+03    1.41594e+05    4.71174e+05   -2.77110e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95614e+04   -2.87205e+06    5.65942e+05   -2.30611e+06    5.32608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.07886e+02   -1.40610e+01    4.47547e-06


DD  step 56189999  vol min/aver 0.647  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       56190000   112380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64246e+03    2.40590e+04    1.65822e+04    1.32113e+03   -4.25592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21487e+03    1.40977e+05    4.73980e+05   -2.77169e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87086e+06    5.65647e+05   -2.30521e+06    5.32676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.07976e+02    2.16914e+00    4.53735e-06


DD  step 56194999  vol min/aver 0.644  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       56195000   112390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31308e+03    2.38454e+04    1.64699e+04    1.45228e+03   -4.33882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29884e+03    1.40978e+05    4.73332e+05   -2.77439e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.87348e+06    5.64385e+05   -2.30909e+06    5.32741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.08380e+02   -1.28806e+01    4.53388e-06


DD  step 56199999  vol min/aver 0.646  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       56200000   112400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38423e+03    2.39892e+04    1.64519e+04    1.51084e+03   -4.16821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42133e+03    1.41426e+05    4.71543e+05   -2.77432e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93802e+04   -2.87154e+06    5.66953e+05   -2.30459e+06    5.32806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.08370e+02    2.70594e+01    4.42753e-06


DD  step 56204999  vol min/aver 0.626  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       56205000   112410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52255e+03    2.39527e+04    1.68595e+04    1.36475e+03   -4.32424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28123e+03    1.40733e+05    4.73810e+05   -2.76810e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94555e+04   -2.87224e+06    5.66146e+05   -2.30610e+06    5.32875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.07437e+02   -2.37990e+01    4.47106e-06


DD  step 56209999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       56210000   112420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46269e+03    2.40175e+04    1.66171e+04    1.27690e+03   -4.21562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23884e+03    1.40790e+05    4.72254e+05   -2.76613e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93529e+04   -2.87098e+06    5.68124e+05   -2.30286e+06    5.32941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11420e+02   -2.07143e+02   -8.99695e+00    4.41917e-06


DD  step 56214999  vol min/aver 0.635  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       56215000   112430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69195e+03    2.42189e+04    1.65471e+04    1.42994e+03   -4.22315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30347e+03    1.41063e+05    4.67615e+05   -2.77010e+04   -3.52323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.86886e+06    5.66151e+05   -2.30271e+06    5.33007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.07737e+02   -1.36179e+02    4.60560e-06


DD  step 56219999  vol min/aver 0.648  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       56220000   112440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59410e+03    2.41985e+04    1.66500e+04    1.38898e+03   -4.26958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36155e+03    1.41010e+05    4.74791e+05   -2.77272e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91870e+04   -2.87053e+06    5.67111e+05   -2.30342e+06    5.33070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.08130e+02    7.02794e+01    4.54807e-06


DD  step 56224999  vol min/aver 0.640  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       56225000   112450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60775e+03    2.36865e+04    1.66535e+04    1.39523e+03   -4.20312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23028e+03    1.41518e+05    4.71249e+05   -2.77429e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.87028e+06    5.66048e+05   -2.30423e+06    5.33144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.08365e+02   -2.22647e+01    4.42747e-06

Writing checkpoint, step 56225500 at Mon Sep 11 23:31:54 2023



DD  step 56229999  vol min/aver 0.608  load imb.: force  4.8%  pme mesh/force 0.589
           Step           Time
       56230000   112460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57932e+03    2.35654e+04    1.65613e+04    1.41479e+03   -4.18480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40649e+03    1.40991e+05    4.73127e+05   -2.76823e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96515e+04   -2.87021e+06    5.66376e+05   -2.30384e+06    5.33213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.07458e+02    2.86369e+01    4.55068e-06


DD  step 56234999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       56235000   112470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43838e+03    2.35112e+04    1.65978e+04    1.47243e+03   -4.25661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32975e+03    1.41597e+05    4.70991e+05   -2.77369e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93635e+04   -2.87098e+06    5.66903e+05   -2.30408e+06    5.33275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.08275e+02    3.68886e+00    4.52534e-06


DD  step 56239999  vol min/aver 0.666  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       56240000   112480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33177e+03    2.39857e+04    1.66365e+04    1.48110e+03   -4.25316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13010e+03    1.41243e+05    4.70084e+05   -2.76891e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95720e+04   -2.87196e+06    5.65824e+05   -2.30614e+06    5.33340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.07559e+02   -8.13774e+01    4.56195e-06


DD  step 56244999  vol min/aver 0.660  load imb.: force  1.7%  pme mesh/force 0.569
           Step           Time
       56245000   112490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41676e+03    2.39257e+04    1.65434e+04    1.41506e+03   -4.26690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22806e+03    1.41353e+05    4.72667e+05   -2.77424e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94144e+04   -2.86988e+06    5.64797e+05   -2.30508e+06    5.33411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.08358e+02    4.90694e+01    4.52887e-06


DD  step 56249999  vol min/aver 0.660  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       56250000   112500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43084e+03    2.41937e+04    1.66524e+04    1.49598e+03   -4.23864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30817e+03    1.41900e+05    4.73651e+05   -2.77225e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.86926e+06    5.68345e+05   -2.30092e+06    5.33481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11541e+02   -2.08059e+02    5.58844e+01    4.46384e-06


DD  step 56254999  vol min/aver 0.664  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       56255000   112510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49531e+03    2.37049e+04    1.65479e+04    1.41107e+03   -4.10489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20657e+03    1.40903e+05    4.71508e+05   -2.77274e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94256e+04   -2.86978e+06    5.64893e+05   -2.30489e+06    5.33540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.08133e+02   -3.06036e+01    4.53461e-06


DD  step 56259999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       56260000   112520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64807e+03    2.42439e+04    1.66670e+04    1.49247e+03   -4.18685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34271e+03    1.40964e+05    4.72169e+05   -2.77311e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93937e+04   -2.86905e+06    5.67219e+05   -2.30183e+06    5.33608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.08188e+02    1.23002e+01    4.76869e-06


DD  step 56264999  vol min/aver 0.673  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       56265000   112530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33229e+03    2.38143e+04    1.63308e+04    1.45163e+03   -4.16760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22730e+03    1.41004e+05    4.71337e+05   -2.75966e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95358e+04   -2.87008e+06    5.63616e+05   -2.30646e+06    5.33674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08949e+02   -2.06176e+02   -7.93754e+01    4.52255e-06


DD  step 56269999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       56270000   112540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39834e+03    2.41929e+04    1.64851e+04    1.49888e+03   -4.15506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35556e+03    1.40960e+05    4.72858e+05   -2.77321e+04   -3.52744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96308e+04   -2.86795e+06    5.67036e+05   -2.30091e+06    5.33746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.08203e+02    3.72911e+01    4.59440e-06


DD  step 56274999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       56275000   112550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79100e+03    2.41255e+04    1.64504e+04    1.43571e+03   -4.20569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16274e+03    1.40905e+05    4.71464e+05   -2.77373e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92079e+04   -2.86957e+06    5.65892e+05   -2.30368e+06    5.33813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.08281e+02   -2.37287e+01    4.49214e-06


DD  step 56279999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       56280000   112560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51200e+03    2.40213e+04    1.64245e+04    1.31687e+03   -4.29943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34486e+03    1.41517e+05    4.71076e+05   -2.77130e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92273e+04   -2.87275e+06    5.66133e+05   -2.30662e+06    5.33879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.07917e+02   -3.45628e+01    4.50354e-06


DD  step 56284999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       56285000   112570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38096e+03    2.37877e+04    1.65634e+04    1.44799e+03   -4.28475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27764e+03    1.40986e+05    4.74317e+05   -2.77473e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94054e+04   -2.87423e+06    5.65650e+05   -2.30858e+06    5.33943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.08432e+02    2.39493e+01    4.49514e-06


DD  step 56289999  vol min/aver 0.660  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       56290000   112580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68180e+03    2.39729e+04    1.66365e+04    1.47174e+03   -4.24100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19144e+03    1.41065e+05    4.73288e+05   -2.77464e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94329e+04   -2.87066e+06    5.64948e+05   -2.30571e+06    5.34005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.08418e+02    1.92233e+01    4.49672e-06


DD  step 56294999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       56295000   112590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57734e+03    2.36755e+04    1.66187e+04    1.36713e+03   -4.44646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16682e+03    1.41175e+05    4.73158e+05   -2.77149e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95602e+04   -2.87080e+06    5.64451e+05   -2.30635e+06    5.34070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09406e+02   -2.07946e+02   -3.03442e+00    4.51099e-06


DD  step 56299999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       56300000   112600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50613e+03    2.38074e+04    1.65438e+04    1.38183e+03   -4.20930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24579e+03    1.41142e+05    4.74919e+05   -2.77504e+04   -3.53284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93516e+04   -2.87190e+06    5.62592e+05   -2.30931e+06    5.34144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08388e+02   -2.08478e+02    5.28016e+01    4.58135e-06


DD  step 56304999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       56305000   112610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35642e+03    2.36853e+04    1.66121e+04    1.38794e+03   -4.15344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38432e+03    1.41495e+05    4.70100e+05   -2.76708e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95247e+04   -2.86915e+06    5.65234e+05   -2.30392e+06    5.34204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.07285e+02   -4.75538e+01    4.52490e-06


DD  step 56309999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       56310000   112620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72788e+03    2.40927e+04    1.66946e+04    1.43329e+03   -4.23836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15976e+03    1.41081e+05    4.72891e+05   -2.77752e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93068e+04   -2.87215e+06    5.66593e+05   -2.30556e+06    5.34274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.08850e+02    3.05240e+01    4.50339e-06


DD  step 56314999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       56315000   112630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27777e+03    2.38493e+04    1.67657e+04    1.45489e+03   -4.13696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24537e+03    1.41481e+05    4.72502e+05   -2.77273e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.87217e+06    5.66112e+05   -2.30606e+06    5.34338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.08132e+02   -2.22502e+01    4.54473e-06


DD  step 56319999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       56320000   112640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78600e+03    2.37081e+04    1.67136e+04    1.37062e+03   -4.21390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31182e+03    1.40655e+05    4.73138e+05   -2.77870e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94440e+04   -2.87084e+06    5.66274e+05   -2.30457e+06    5.34408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.09027e+02    6.18507e+01    4.47073e-06


DD  step 56324999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       56325000   112650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44902e+03    2.38531e+04    1.65930e+04    1.48477e+03   -4.11195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38937e+03    1.41098e+05    4.72508e+05   -2.77030e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97337e+04   -2.86908e+06    5.65980e+05   -2.30310e+06    5.34479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.07767e+02    2.41720e+01    4.53747e-06


DD  step 56329999  vol min/aver 0.665  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       56330000   112660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69677e+03    2.36948e+04    1.66484e+04    1.42695e+03   -4.24943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13532e+03    1.40689e+05    4.72705e+05   -2.76902e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94522e+04   -2.86967e+06    5.65114e+05   -2.30456e+06    5.34541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.07575e+02   -5.37731e+01    4.61830e-06


DD  step 56334999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       56335000   112670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41895e+03    2.41220e+04    1.66764e+04    1.47016e+03   -4.18702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28009e+03    1.41099e+05    4.74241e+05   -2.76632e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95630e+04   -2.86752e+06    5.65790e+05   -2.30173e+06    5.34609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.07171e+02    2.49984e+01    4.48827e-06


DD  step 56339999  vol min/aver 0.697  load imb.: force  1.7%  pme mesh/force 0.561
           Step           Time
       56340000   112680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55731e+03    2.39451e+04    1.64996e+04    1.41127e+03   -4.16494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29746e+03    1.41155e+05    4.71178e+05   -2.77179e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93419e+04   -2.87084e+06    5.66020e+05   -2.30482e+06    5.34675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.07991e+02   -1.76440e+01    4.65187e-06


DD  step 56344999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       56345000   112690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41764e+03    2.37303e+04    1.65140e+04    1.42116e+03   -4.16391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24025e+03    1.41171e+05    4.73011e+05   -2.77003e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91755e+04   -2.87236e+06    5.65626e+05   -2.30673e+06    5.34737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.07726e+02    2.56349e+01    4.62038e-06


DD  step 56349999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       56350000   112700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54853e+03    2.39239e+04    1.66721e+04    1.40640e+03   -4.25114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25667e+03    1.41411e+05    4.71199e+05   -2.76876e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94710e+04   -2.86933e+06    5.64889e+05   -2.30444e+06    5.34805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.07537e+02   -4.27841e+01    4.54667e-06


DD  step 56354999  vol min/aver 0.686  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       56355000   112710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50076e+03    2.42112e+04    1.65671e+04    1.31059e+03   -4.11770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14556e+03    1.40646e+05    4.72463e+05   -2.77204e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98443e+04   -2.87165e+06    5.63784e+05   -2.30787e+06    5.34876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09041e+02   -2.08028e+02   -3.07162e+01    4.61691e-06

Writing checkpoint, step 56355500 at Mon Sep 11 23:46:54 2023



DD  step 56359999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       56360000   112720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68210e+03    2.43218e+04    1.65591e+04    1.43954e+03   -4.25765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17259e+03    1.41629e+05    4.70398e+05   -2.77086e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93025e+04   -2.87046e+06    5.65451e+05   -2.30500e+06    5.34948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.07852e+02   -9.53716e+01    4.47452e-06


DD  step 56364999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       56365000   112730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56587e+03    2.41818e+04    1.64956e+04    1.39489e+03   -4.18114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14795e+03    1.41525e+05    4.73146e+05   -2.77373e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95838e+04   -2.87199e+06    5.65151e+05   -2.30684e+06    5.35014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.08281e+02   -6.75439e+00    4.40194e-06


DD  step 56369999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       56370000   112740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76370e+03    2.35685e+04    1.64397e+04    1.44816e+03   -4.19782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21786e+03    1.41734e+05    4.72317e+05   -2.77230e+04   -3.53152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92998e+04   -2.87265e+06    5.66270e+05   -2.30638e+06    5.35078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.08067e+02   -3.38111e+01    4.49136e-06


DD  step 56374999  vol min/aver 0.721  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       56375000   112750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53929e+03    2.35272e+04    1.65913e+04    1.43985e+03   -4.15292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44443e+03    1.40783e+05    4.72581e+05   -2.77634e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93216e+04   -2.87274e+06    5.64742e+05   -2.30800e+06    5.35143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.08674e+02    1.02619e+01    4.57656e-06


DD  step 56379999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       56380000   112760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24479e+03    2.38173e+04    1.64593e+04    1.39571e+03   -4.15579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43907e+03    1.41379e+05    4.70201e+05   -2.76896e+04   -3.52460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94814e+04   -2.86803e+06    5.65654e+05   -2.30238e+06    5.35210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.07566e+02   -3.12981e+01    4.49989e-06


DD  step 56384999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       56385000   112770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48729e+03    2.39279e+04    1.65654e+04    1.56199e+03   -4.28247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09984e+03    1.41755e+05    4.70113e+05   -2.76510e+04   -3.52568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94536e+04   -2.86865e+06    5.65781e+05   -2.30286e+06    5.35276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.06989e+02   -4.38535e+01    4.49898e-06


DD  step 56389999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       56390000   112780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54910e+03    2.34392e+04    1.65687e+04    1.47109e+03   -4.06980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20806e+03    1.41363e+05    4.72593e+05   -2.77424e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95124e+04   -2.87025e+06    5.63866e+05   -2.30638e+06    5.35345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09086e+02   -2.08357e+02   -1.42666e+01    4.52335e-06


DD  step 56394999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       56395000   112790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47365e+03    2.36557e+04    1.65612e+04    1.39919e+03   -4.11522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21595e+03    1.41422e+05    4.70372e+05   -2.76807e+04   -3.52569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94463e+04   -2.86894e+06    5.63653e+05   -2.30529e+06    5.35410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08969e+02   -2.07434e+02   -6.78972e+01    4.47958e-06


DD  step 56399999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       56400000   112800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57389e+03    2.38129e+04    1.65384e+04    1.39861e+03   -4.24689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32960e+03    1.41153e+05    4.70457e+05   -2.76715e+04   -3.52625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96321e+04   -2.86928e+06    5.65186e+05   -2.30409e+06    5.35481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.07296e+02   -5.21340e+01    4.56395e-06


DD  step 56404999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       56405000   112810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35219e+03    2.42464e+04    1.63570e+04    1.46083e+03   -4.16859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36460e+03    1.40859e+05    4.72841e+05   -2.77539e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94545e+04   -2.87129e+06    5.64027e+05   -2.30726e+06    5.35550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.08531e+02    7.38479e+01    4.46856e-06


DD  step 56409999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       56410000   112820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69704e+03    2.35770e+04    1.64671e+04    1.47687e+03   -4.27177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28862e+03    1.40885e+05    4.71863e+05   -2.76722e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95235e+04   -2.87330e+06    5.65436e+05   -2.30786e+06    5.35612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.07307e+02   -7.77611e+01    4.55128e-06


DD  step 56414999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       56415000   112830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44465e+03    2.36357e+04    1.67818e+04    1.43466e+03   -4.33518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23963e+03    1.41267e+05    4.72572e+05   -2.76767e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.87146e+06    5.65411e+05   -2.30605e+06    5.35678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.07373e+02   -2.91022e+01    4.60625e-06


DD  step 56419999  vol min/aver 0.714  load imb.: force  1.9%  pme mesh/force 0.569
           Step           Time
       56420000   112840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45065e+03    2.36694e+04    1.65642e+04    1.41802e+03   -4.10549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28419e+03    1.41315e+05    4.73444e+05   -2.77654e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92611e+04   -2.87286e+06    5.63199e+05   -2.30966e+06    5.35748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08720e+02   -2.08702e+02    2.60142e+01    4.58966e-06


DD  step 56424999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       56425000   112850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37137e+03    2.39873e+04    1.64976e+04    1.48874e+03   -4.30980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36443e+03    1.40902e+05    4.67518e+05   -2.76947e+04   -3.52609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95750e+04   -2.87239e+06    5.65127e+05   -2.30727e+06    5.35815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.07643e+02   -1.38502e+02    4.44865e-06


DD  step 56429999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       56430000   112860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54325e+03    2.41993e+04    1.65918e+04    1.41225e+03   -4.23600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47622e+03    1.41071e+05    4.69699e+05   -2.77143e+04   -3.52495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97086e+04   -2.86820e+06    5.66117e+05   -2.30208e+06    5.35887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07936e+02   -3.82132e+01    4.49965e-06


DD  step 56434999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       56435000   112870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59254e+03    2.38407e+04    1.63662e+04    1.30366e+03   -4.26415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18068e+03    1.41182e+05    4.71006e+05   -2.77194e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94678e+04   -2.87143e+06    5.66070e+05   -2.30536e+06    5.35951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.08013e+02   -5.67965e+01    4.66009e-06


DD  step 56439999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       56440000   112880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47689e+03    2.38485e+04    1.67505e+04    1.41887e+03   -4.32072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19648e+03    1.41496e+05    4.74013e+05   -2.77359e+04   -3.53279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93441e+04   -2.87231e+06    5.65974e+05   -2.30633e+06    5.36016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.08260e+02    4.20717e+01    4.55753e-06


DD  step 56444999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       56445000   112890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57977e+03    2.37860e+04    1.65705e+04    1.42166e+03   -4.28749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31741e+03    1.40857e+05    4.70489e+05   -2.77158e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94160e+04   -2.87104e+06    5.67460e+05   -2.30358e+06    5.36084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.07960e+02   -9.61516e+01    4.64921e-06


DD  step 56449999  vol min/aver 0.698  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       56450000   112900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45858e+03    2.39496e+04    1.64429e+04    1.30500e+03   -4.17537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27533e+03    1.41087e+05    4.68592e+05   -2.76899e+04   -3.52424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96206e+04   -2.86937e+06    5.65109e+05   -2.30426e+06    5.36152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.07570e+02   -5.75711e+01    4.57815e-06


DD  step 56454999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       56455000   112910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60197e+03    2.39100e+04    1.64567e+04    1.39571e+03   -4.22838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40640e+03    1.41094e+05    4.72247e+05   -2.77514e+04   -3.53284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94783e+04   -2.87423e+06    5.68315e+05   -2.30592e+06    5.36218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11525e+02   -2.08493e+02   -5.79626e+00    4.63997e-06


DD  step 56459999  vol min/aver 0.706  load imb.: force  3.5%  pme mesh/force 0.552
           Step           Time
       56460000   112920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55252e+03    2.39067e+04    1.65918e+04    1.46540e+03   -4.17474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36460e+03    1.41152e+05    4.74261e+05   -2.77156e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93461e+04   -2.87149e+06    5.66897e+05   -2.30459e+06    5.36290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.07956e+02    6.52731e+01    4.59821e-06


DD  step 56464999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       56465000   112930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40442e+03    2.38166e+04    1.66468e+04    1.42926e+03   -4.24359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34033e+03    1.41676e+05    4.70908e+05   -2.76786e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95550e+04   -2.86937e+06    5.63361e+05   -2.30601e+06    5.36355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08809e+02   -2.07401e+02   -8.84839e+01    4.46577e-06


DD  step 56469999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       56470000   112940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78949e+03    2.38656e+04    1.65782e+04    1.44240e+03   -4.28071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25744e+03    1.40838e+05    4.70494e+05   -2.77083e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93774e+04   -2.87032e+06    5.66472e+05   -2.30385e+06    5.36420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.07847e+02   -8.86736e+01    4.50625e-06


DD  step 56474999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       56475000   112950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51448e+03    2.39944e+04    1.63679e+04    1.37583e+03   -4.27935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15038e+03    1.40926e+05    4.74175e+05   -2.77389e+04   -3.53491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94999e+04   -2.87493e+06    5.63817e+05   -2.31111e+06    5.36488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09059e+02   -2.08306e+02   -4.30454e+01    4.57870e-06


DD  step 56479999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       56480000   112960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73861e+03    2.40802e+04    1.66089e+04    1.45025e+03   -4.22157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27654e+03    1.41107e+05    4.70850e+05   -2.77167e+04   -3.52460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96316e+04   -2.86680e+06    5.66559e+05   -2.30024e+06    5.36551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.07972e+02    2.74014e+00    4.59436e-06


DD  step 56484999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       56485000   112970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45973e+03    2.38496e+04    1.66011e+04    1.36310e+03   -4.30684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29850e+03    1.41050e+05    4.74218e+05   -2.77507e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94111e+04   -2.87267e+06    5.65599e+05   -2.30707e+06    5.36622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.08483e+02    4.98863e+01    4.56273e-06

Writing checkpoint, step 56485500 at Tue Sep 12 00:01:54 2023



DD  step 56489999  vol min/aver 0.702  load imb.: force  3.7%  pme mesh/force 0.577
           Step           Time
       56490000   112980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54482e+03    2.40093e+04    1.69317e+04    1.45185e+03   -4.34584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37338e+03    1.40561e+05    4.73357e+05   -2.77359e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92481e+04   -2.86920e+06    5.66075e+05   -2.30313e+06    5.36691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.08260e+02    2.26550e+01    4.60769e-06


DD  step 56494999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       56495000   112990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73977e+03    2.35074e+04    1.68020e+04    1.52109e+03   -4.24267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19355e+03    1.41208e+05    4.72993e+05   -2.76555e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95722e+04   -2.87128e+06    5.65686e+05   -2.30559e+06    5.36752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.07056e+02   -5.25077e+01    4.53537e-06


DD  step 56499999  vol min/aver 0.709  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       56500000   113000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39362e+03    2.35124e+04    1.67276e+04    1.40892e+03   -4.24358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31029e+03    1.40944e+05    4.72091e+05   -2.77674e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94094e+04   -2.87416e+06    5.64620e+05   -2.30954e+06    5.36822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.08733e+02    2.33613e+01    4.47486e-06


DD  step 56504999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       56505000   113010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39352e+03    2.33995e+04    1.66247e+04    1.43282e+03   -4.30760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35948e+03    1.41241e+05    4.76610e+05   -2.77545e+04   -3.53524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93541e+04   -2.87288e+06    5.64947e+05   -2.30794e+06    5.36884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.08540e+02    7.31650e+01    4.46496e-06


DD  step 56509999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       56510000   113020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44509e+03    2.39629e+04    1.65135e+04    1.42569e+03   -4.30133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31590e+03    1.40917e+05    4.70796e+05   -2.77036e+04   -3.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93075e+04   -2.86859e+06    5.67232e+05   -2.30136e+06    5.36951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10931e+02   -2.07777e+02   -2.48093e+01    4.55567e-06


DD  step 56514999  vol min/aver 0.709  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       56515000   113030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46363e+03    2.36101e+04    1.65780e+04    1.43443e+03   -4.09276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32128e+03    1.40818e+05    4.75717e+05   -2.76966e+04   -3.53352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95345e+04   -2.87183e+06    5.64018e+05   -2.30781e+06    5.37024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.07672e+02    3.52315e+01    4.52275e-06


DD  step 56519999  vol min/aver 0.708  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       56520000   113040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50569e+03    2.36553e+04    1.67572e+04    1.43241e+03   -4.22906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18077e+03    1.40672e+05    4.72423e+05   -2.76749e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93662e+04   -2.87104e+06    5.65703e+05   -2.30534e+06    5.37083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.07346e+02   -4.68053e+01    4.61628e-06


DD  step 56524999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       56525000   113050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82036e+03    2.35278e+04    1.66573e+04    1.46826e+03   -4.26227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33134e+03    1.40772e+05    4.72903e+05   -2.77283e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95995e+04   -2.86880e+06    5.64694e+05   -2.30411e+06    5.37156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.08146e+02   -8.04999e+00    4.54288e-06


DD  step 56529999  vol min/aver 0.726  load imb.: force  1.8%  pme mesh/force 0.561
           Step           Time
       56530000   113060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41304e+03    2.43868e+04    1.67172e+04    1.47443e+03   -4.30969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18440e+03    1.40479e+05    4.69323e+05   -2.76224e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93321e+04   -2.87092e+06    5.63003e+05   -2.30792e+06    5.37221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08613e+02   -2.06562e+02   -1.62329e+02    4.51854e-06


DD  step 56534999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       56535000   113070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55742e+03    2.40345e+04    1.63499e+04    1.47347e+03   -4.26997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24091e+03    1.40550e+05    4.73633e+05   -2.77288e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95472e+04   -2.87289e+06    5.64862e+05   -2.30802e+06    5.37294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.08154e+02    2.25495e+01    4.52716e-06


DD  step 56539999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       56540000   113080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36492e+03    2.38791e+04    1.66431e+04    1.44813e+03   -4.21925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23381e+03    1.41294e+05    4.71365e+05   -2.76953e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94627e+04   -2.87170e+06    5.66959e+05   -2.30474e+06    5.37355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10781e+02   -2.07652e+02   -6.58110e+01    4.61863e-06


DD  step 56544999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       56545000   113090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39063e+03    2.35661e+04    1.67405e+04    1.45469e+03   -4.24234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30629e+03    1.41253e+05    4.72364e+05   -2.77018e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94164e+04   -2.87226e+06    5.66724e+05   -2.30553e+06    5.37423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.07750e+02   -5.12030e+01    4.43615e-06


DD  step 56549999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       56550000   113100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50748e+03    2.39632e+04    1.66115e+04    1.34654e+03   -4.25304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38353e+03    1.40691e+05    4.73175e+05   -2.77041e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94483e+04   -2.87183e+06    5.66426e+05   -2.30540e+06    5.37489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.07783e+02   -3.15596e+01    4.54918e-06


DD  step 56554999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       56555000   113110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33457e+03    2.38029e+04    1.65077e+04    1.39826e+03   -4.32269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35889e+03    1.41090e+05    4.73708e+05   -2.77144e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94302e+04   -2.87129e+06    5.61712e+05   -2.30958e+06    5.37560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07905e+02   -2.07937e+02    4.22582e+01    4.52732e-06


DD  step 56559999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       56560000   113120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50087e+03    2.43794e+04    1.66636e+04    1.40046e+03   -4.29161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39226e+03    1.40434e+05    4.73485e+05   -2.76701e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91694e+04   -2.86713e+06    5.66923e+05   -2.30021e+06    5.37621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10762e+02   -2.07274e+02    1.16209e+01    4.42111e-06


DD  step 56564999  vol min/aver 0.720  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       56565000   113130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54894e+03    2.37968e+04    1.65332e+04    1.55033e+03   -4.23218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41090e+03    1.40543e+05    4.72810e+05   -2.77432e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91567e+04   -2.87057e+06    5.62447e+05   -2.30813e+06    5.37692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08308e+02   -2.08370e+02    1.75342e+01    4.57045e-06


DD  step 56569999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       56570000   113140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54888e+03    2.39451e+04    1.64701e+04    1.54660e+03   -4.30604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34875e+03    1.40914e+05    4.72849e+05   -2.77054e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94562e+04   -2.87133e+06    5.65324e+05   -2.30601e+06    5.37758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.07803e+02    3.91591e+01    4.63742e-06


DD  step 56574999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       56575000   113150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46580e+03    2.43215e+04    1.66523e+04    1.49321e+03   -4.27134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48576e+03    1.40256e+05    4.68747e+05   -2.76972e+04   -3.52083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96261e+04   -2.86575e+06    5.67218e+05   -2.29853e+06    5.37826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10923e+02   -2.07680e+02   -5.40807e+01    4.60861e-06


DD  step 56579999  vol min/aver 0.709  load imb.: force  1.8%  pme mesh/force 0.555
           Step           Time
       56580000   113160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51818e+03    2.43881e+04    1.64556e+04    1.41440e+03   -4.28355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31641e+03    1.40310e+05    4.70823e+05   -2.77013e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96240e+04   -2.87318e+06    5.67999e+05   -2.30518e+06    5.37891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.07742e+02   -5.38793e+01    4.72376e-06


DD  step 56584999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       56585000   113170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75341e+03    2.41883e+04    1.65975e+04    1.34083e+03   -4.30604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23734e+03    1.40658e+05    4.73539e+05   -2.76987e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93299e+04   -2.87015e+06    5.65269e+05   -2.30488e+06    5.37961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.07703e+02   -6.70151e-01    4.52968e-06


DD  step 56589999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       56590000   113180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56840e+03    2.44080e+04    1.65282e+04    1.49494e+03   -4.30284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32139e+03    1.40330e+05    4.72569e+05   -2.77191e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93948e+04   -2.86913e+06    5.67982e+05   -2.30115e+06    5.38023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11342e+02   -2.08009e+02    2.13296e+01    4.72445e-06


DD  step 56594999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       56595000   113190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41454e+03    2.42626e+04    1.63353e+04    1.46454e+03   -4.16865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33328e+03    1.40293e+05    4.70487e+05   -2.77027e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94195e+04   -2.87234e+06    5.66197e+05   -2.30614e+06    5.38088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.07763e+02   -5.64730e+01    4.49521e-06


DD  step 56599999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       56600000   113200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57400e+03    2.41680e+04    1.64304e+04    1.50635e+03   -4.26589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17631e+03    1.40769e+05    4.73340e+05   -2.77380e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93658e+04   -2.87021e+06    5.65363e+05   -2.30485e+06    5.38154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.08292e+02    3.05540e+01    4.56538e-06


DD  step 56604999  vol min/aver 0.687  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       56605000   113210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43638e+03    2.42247e+04    1.65494e+04    1.51880e+03   -4.34629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16662e+03    1.41220e+05    4.75668e+05   -2.77165e+04   -3.53204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96800e+04   -2.86964e+06    5.66958e+05   -2.30268e+06    5.38219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10781e+02   -2.07969e+02    4.48320e+01    4.46899e-06


DD  step 56609999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       56610000   113220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44154e+03    2.37010e+04    1.66268e+04    1.45705e+03   -4.27441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33117e+03    1.40547e+05    4.74751e+05   -2.77610e+04   -3.53300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95829e+04   -2.87260e+06    5.65256e+05   -2.30734e+06    5.38287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.08637e+02    6.41512e+01    4.51030e-06


DD  step 56614999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       56615000   113230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57452e+03    2.42217e+04    1.64350e+04    1.37500e+03   -4.28552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18522e+03    1.41234e+05    4.71377e+05   -2.76705e+04   -3.52685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95229e+04   -2.86888e+06    5.65081e+05   -2.30380e+06    5.38356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.07281e+02   -4.43084e+01    4.55251e-06

Writing checkpoint, step 56615600 at Tue Sep 12 00:16:54 2023



DD  step 56619999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       56620000   113240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66536e+03    2.38610e+04    1.65135e+04    1.37687e+03   -4.20689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31562e+03    1.40658e+05    4.71190e+05   -2.77014e+04   -3.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97815e+04   -2.86914e+06    5.66094e+05   -2.30304e+06    5.38420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.07743e+02   -3.58698e+01    4.48003e-06


DD  step 56624999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       56625000   113250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26969e+03    2.43392e+04    1.66430e+04    1.44631e+03   -4.14387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39540e+03    1.40949e+05    4.70882e+05   -2.77745e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96526e+04   -2.86955e+06    5.65279e+05   -2.30427e+06    5.38490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.08839e+02    5.09254e+01    4.39051e-06


DD  step 56629999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       56630000   113260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40010e+03    2.39299e+04    1.63391e+04    1.37241e+03   -4.13461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27596e+03    1.41263e+05    4.70276e+05   -2.76986e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.87096e+06    5.64612e+05   -2.30635e+06    5.38556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.07701e+02   -9.47285e+00    4.53436e-06


DD  step 56634999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       56635000   113270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34708e+03    2.40793e+04    1.67536e+04    1.41657e+03   -4.30999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41726e+03    1.40485e+05    4.70871e+05   -2.76797e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93072e+04   -2.87046e+06    5.67153e+05   -2.30330e+06    5.38620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10888e+02   -2.07419e+02   -7.95692e+00    4.47750e-06


DD  step 56639999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       56640000   113280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37237e+03    2.41577e+04    1.63504e+04    1.39306e+03   -4.27519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31264e+03    1.40784e+05    4.74012e+05   -2.77524e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95765e+04   -2.87268e+06    5.66240e+05   -2.30644e+06    5.38687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.08507e+02    7.13093e+01    4.52493e-06


DD  step 56644999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       56645000   113290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61468e+03    2.39928e+04    1.65521e+04    1.40115e+03   -4.20828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18730e+03    1.40705e+05    4.73722e+05   -2.77111e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93900e+04   -2.87108e+06    5.65948e+05   -2.30514e+06    5.38753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.07889e+02    6.46414e+00    4.72992e-06


DD  step 56649999  vol min/aver 0.724  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       56650000   113300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76334e+03    2.36140e+04    1.66222e+04    1.37046e+03   -4.21835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25626e+03    1.41115e+05    4.72101e+05   -2.76982e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93891e+04   -2.86922e+06    5.64986e+05   -2.30423e+06    5.38817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.07696e+02   -1.67481e+01    4.45540e-06


DD  step 56654999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       56655000   113310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50768e+03    2.38113e+04    1.65596e+04    1.49978e+03   -4.17335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27780e+03    1.40525e+05    4.70716e+05   -2.77522e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93397e+04   -2.87112e+06    5.64613e+05   -2.30651e+06    5.38885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.08505e+02    3.89919e+01    4.45224e-06


DD  step 56659999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       56660000   113320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53833e+03    2.43568e+04    1.66437e+04    1.38365e+03   -4.29164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12797e+03    1.40391e+05    4.71796e+05   -2.77230e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94095e+04   -2.87228e+06    5.65857e+05   -2.30643e+06    5.38956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.08066e+02   -5.79539e+01    4.50345e-06


DD  step 56664999  vol min/aver 0.712  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       56665000   113330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58881e+03    2.39248e+04    1.64076e+04    1.51790e+03   -4.25131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19236e+03    1.40518e+05    4.72651e+05   -2.77000e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92023e+04   -2.87241e+06    5.64226e+05   -2.30819e+06    5.39024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07722e+02   -4.77741e+01    4.46055e-06


DD  step 56669999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       56670000   113340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35120e+03    2.42531e+04    1.64501e+04    1.42948e+03   -4.25257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20623e+03    1.40548e+05    4.73139e+05   -2.77315e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93421e+04   -2.87165e+06    5.64756e+05   -2.30689e+06    5.39093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.08195e+02   -7.02759e-01    4.51796e-06


DD  step 56674999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       56675000   113350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42923e+03    2.40864e+04    1.65639e+04    1.37661e+03   -4.33892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47528e+03    1.40949e+05    4.70318e+05   -2.77219e+04   -3.52643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94393e+04   -2.86985e+06    5.71118e+05   -2.29874e+06    5.39156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.08050e+02    3.76583e+01    4.51640e-06


DD  step 56679999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       56680000   113360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19789e+03    2.39280e+04    1.66139e+04    1.40212e+03   -4.24454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29002e+03    1.40724e+05    4.71958e+05   -2.76692e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95720e+04   -2.87164e+06    5.64473e+05   -2.30717e+06    5.39224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.07261e+02   -3.74835e+01    4.59383e-06


DD  step 56684999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       56685000   113370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47964e+03    2.36737e+04    1.64980e+04    1.39749e+03   -4.32284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32132e+03    1.40808e+05    4.71960e+05   -2.76981e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96683e+04   -2.87046e+06    5.64043e+05   -2.30641e+06    5.39291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09183e+02   -2.07694e+02   -2.92054e+01    4.56750e-06


DD  step 56689999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       56690000   113380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45657e+03    2.36837e+04    1.64577e+04    1.46216e+03   -4.21325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26389e+03    1.40694e+05    4.71182e+05   -2.76787e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94634e+04   -2.87068e+06    5.65821e+05   -2.30486e+06    5.39356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.07403e+02   -6.74702e+01    4.59691e-06


DD  step 56694999  vol min/aver 0.714  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       56695000   113390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41948e+03    2.39981e+04    1.66503e+04    1.38543e+03   -4.27410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32820e+03    1.40742e+05    4.73078e+05   -2.76992e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94396e+04   -2.87303e+06    5.67605e+05   -2.30542e+06    5.39423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11136e+02   -2.07711e+02   -1.35257e+01    4.43977e-06


DD  step 56699999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       56700000   113400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34456e+03    2.39142e+04    1.66217e+04    1.50567e+03   -4.23323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45907e+03    1.40810e+05    4.74908e+05   -2.77133e+04   -3.53403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92202e+04   -2.87319e+06    5.66955e+05   -2.30624e+06    5.39493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10779e+02   -2.07921e+02    1.02425e+02    4.41852e-06


DD  step 56704999  vol min/aver 0.716  load imb.: force  4.8%  pme mesh/force 0.616
           Step           Time
       56705000   113410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80564e+03    2.37381e+04    1.65926e+04    1.39556e+03   -4.05550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24951e+03    1.40635e+05    4.74462e+05   -2.77045e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92993e+04   -2.87069e+06    5.66229e+05   -2.30446e+06    5.39560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.07790e+02    2.00963e+01    4.46333e-06


DD  step 56709999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       56710000   113420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44439e+03    2.38987e+04    1.64200e+04    1.35804e+03   -4.30560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29440e+03    1.40544e+05    4.69914e+05   -2.76951e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94708e+04   -2.87273e+06    5.63914e+05   -2.30882e+06    5.39622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09112e+02   -2.07649e+02   -8.91037e+01    4.45962e-06


DD  step 56714999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       56715000   113430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46568e+03    2.38714e+04    1.66133e+04    1.42004e+03   -4.31530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32251e+03    1.41133e+05    4.71280e+05   -2.77246e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95283e+04   -2.86958e+06    5.67288e+05   -2.30229e+06    5.39687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10962e+02   -2.08091e+02   -1.23222e+01    4.49896e-06


DD  step 56719999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       56720000   113440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79996e+03    2.42742e+04    1.67362e+04    1.44382e+03   -4.37466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38299e+03    1.40329e+05    4.73694e+05   -2.77220e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93357e+04   -2.86902e+06    5.67240e+05   -2.30178e+06    5.39761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10936e+02   -2.08052e+02    4.86326e+01    4.49384e-06


DD  step 56724999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       56725000   113450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44503e+03    2.41064e+04    1.67691e+04    1.38735e+03   -4.20562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28502e+03    1.40700e+05    4.74795e+05   -2.77079e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95367e+04   -2.87067e+06    5.64572e+05   -2.30610e+06    5.39825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.07840e+02    4.48688e+01    4.41635e-06


DD  step 56729999  vol min/aver 0.726  load imb.: force  4.0%  pme mesh/force 0.574
           Step           Time
       56730000   113460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73283e+03    2.39164e+04    1.64274e+04    1.38021e+03   -4.23073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04015e+03    1.39807e+05    4.72567e+05   -2.77352e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92216e+04   -2.87297e+06    5.60793e+05   -2.31217e+06    5.39900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07401e+02   -2.08250e+02   -6.46863e+01    4.49222e-06


DD  step 56734999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       56735000   113470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62344e+03    2.38587e+04    1.66223e+04    1.42244e+03   -4.25296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32246e+03    1.40627e+05    4.70007e+05   -2.77077e+04   -3.52344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97045e+04   -2.86721e+06    5.64093e+05   -2.30312e+06    5.39965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09211e+02   -2.07838e+02   -4.67740e+01    4.48232e-06


DD  step 56739999  vol min/aver 0.695  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       56740000   113480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56760e+03    2.36942e+04    1.67409e+04    1.45391e+03   -4.22637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41500e+03    1.40901e+05    4.71255e+05   -2.76766e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.86921e+06    5.66453e+05   -2.30275e+06    5.40025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.07372e+02   -3.06343e+01    4.58921e-06


DD  step 56744999  vol min/aver 0.714  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       56745000   113490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65945e+03    2.38215e+04    1.67742e+04    1.33797e+03   -4.31934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29391e+03    1.41039e+05    4.70533e+05   -2.77392e+04   -3.52605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96387e+04   -2.86902e+06    5.65560e+05   -2.30346e+06    5.40096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.08309e+02   -2.54790e+01    4.46676e-06

Writing checkpoint, step 56745800 at Tue Sep 12 00:31:54 2023



DD  step 56749999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       56750000   113500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52428e+03    2.39628e+04    1.63574e+04    1.32188e+03   -4.32551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27083e+03    1.40645e+05    4.75339e+05   -2.77447e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93922e+04   -2.87065e+06    5.65728e+05   -2.30493e+06    5.40164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.08393e+02    6.74073e+01    4.58363e-06


DD  step 56754999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       56755000   113510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33264e+03    2.37261e+04    1.62774e+04    1.39118e+03   -4.20979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40875e+03    1.41055e+05    4.74452e+05   -2.76934e+04   -3.53472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94476e+04   -2.87453e+06    5.64868e+05   -2.30967e+06    5.40235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.07624e+02    4.69836e+01    4.38735e-06


DD  step 56759999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       56760000   113520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34510e+03    2.39868e+04    1.65105e+04    1.39569e+03   -4.30905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31819e+03    1.40773e+05    4.73341e+05   -2.77275e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94222e+04   -2.87160e+06    5.64525e+05   -2.30707e+06    5.40300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.08134e+02    5.53804e+01    4.63815e-06


DD  step 56764999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       56765000   113530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60238e+03    2.42282e+04    1.65306e+04    1.38105e+03   -4.16065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41367e+03    1.40547e+05    4.73531e+05   -2.77361e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94204e+04   -2.86767e+06    5.67416e+05   -2.30026e+06    5.40362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11032e+02   -2.08263e+02    7.75466e+01    4.53481e-06


DD  step 56769999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       56770000   113540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49576e+03    2.39960e+04    1.64544e+04    1.37662e+03   -4.20257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25305e+03    1.40739e+05    4.73670e+05   -2.77523e+04   -3.53483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93839e+04   -2.87542e+06    5.65180e+05   -2.31024e+06    5.40432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.08506e+02   -2.03520e+01    4.54490e-06


DD  step 56774999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       56775000   113550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33564e+03    2.40179e+04    1.65807e+04    1.40360e+03   -4.18121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31051e+03    1.40700e+05    4.75065e+05   -2.77302e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95682e+04   -2.87282e+06    5.65288e+05   -2.30754e+06    5.40503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.08175e+02    7.60891e+01    4.46827e-06


DD  step 56779999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.557
           Step           Time
       56780000   113560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57809e+03    2.42017e+04    1.63971e+04    1.38316e+03   -4.20607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30546e+03    1.40662e+05    4.70326e+05   -2.76646e+04   -3.52394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95376e+04   -2.86742e+06    5.66725e+05   -2.30069e+06    5.40563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.07193e+02   -6.41683e+01    4.76115e-06


DD  step 56784999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       56785000   113570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80315e+03    2.39115e+04    1.67185e+04    1.39101e+03   -4.17426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33919e+03    1.41063e+05    4.76138e+05   -2.77412e+04   -3.53386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94533e+04   -2.87096e+06    5.68846e+05   -2.30211e+06    5.40633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11816e+02   -2.08339e+02    9.19836e+01    4.58907e-06


DD  step 56789999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       56790000   113580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58960e+03    2.40288e+04    1.64072e+04    1.37567e+03   -4.23048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20165e+03    1.40918e+05    4.72777e+05   -2.77284e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94541e+04   -2.87013e+06    5.65760e+05   -2.30437e+06    5.40699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.08148e+02   -1.90253e+01    4.54693e-06


DD  step 56794999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       56795000   113590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43416e+03    2.38528e+04    1.65814e+04    1.41504e+03   -4.28552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27136e+03    1.41390e+05    4.76262e+05   -2.77740e+04   -3.53808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95347e+04   -2.87540e+06    5.64705e+05   -2.31069e+06    5.40771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.08832e+02    4.77016e+01    4.48434e-06


DD  step 56799999  vol min/aver 0.719  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       56800000   113600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61454e+03    2.38073e+04    1.64169e+04    1.39801e+03   -4.26409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25014e+03    1.40991e+05    4.75357e+05   -2.77058e+04   -3.53299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97016e+04   -2.87142e+06    5.63621e+05   -2.30780e+06    5.40838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08952e+02   -2.07809e+02    1.59195e+01    4.51077e-06


DD  step 56804999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       56805000   113610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64636e+03    2.31623e+04    1.66054e+04    1.50901e+03   -4.39867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42794e+03    1.41961e+05    4.68966e+05   -2.77077e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97071e+04   -2.87168e+06    5.66249e+05   -2.30543e+06    5.40897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.07837e+02   -1.26169e+02    4.55686e-06


DD  step 56809999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       56810000   113620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61019e+03    2.37711e+04    1.66166e+04    1.48715e+03   -4.37446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26207e+03    1.40940e+05    4.74560e+05   -2.77221e+04   -3.53515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92592e+04   -2.87474e+06    5.65740e+05   -2.30900e+06    5.40970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.08053e+02    1.04719e+01    4.49014e-06


DD  step 56814999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       56815000   113630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31172e+03    2.42410e+04    1.65946e+04    1.45214e+03   -4.23132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42652e+03    1.40903e+05    4.75730e+05   -2.77268e+04   -3.53560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.87331e+06    5.65775e+05   -2.30754e+06    5.41035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.08123e+02    7.48930e+01    4.46718e-06


DD  step 56819999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       56820000   113640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62885e+03    2.39872e+04    1.66285e+04    1.42137e+03   -4.28097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20115e+03    1.41043e+05    4.72015e+05   -2.76984e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96578e+04   -2.87150e+06    5.64938e+05   -2.30656e+06    5.41100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.07698e+02   -4.23157e+01    4.45825e-06


DD  step 56824999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       56825000   113650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46177e+03    2.41556e+04    1.65268e+04    1.52588e+03   -4.25198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19633e+03    1.41464e+05    4.73785e+05   -2.77052e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95590e+04   -2.86811e+06    5.64549e+05   -2.30356e+06    5.41167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09460e+02   -2.07800e+02    3.83596e+01    4.62350e-06


DD  step 56829999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       56830000   113660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66327e+03    2.39762e+04    1.65179e+04    1.36884e+03   -4.19603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28435e+03    1.40787e+05    4.73036e+05   -2.77705e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95246e+04   -2.86987e+06    5.65728e+05   -2.30414e+06    5.41231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.08779e+02    4.14519e+01    4.64423e-06


DD  step 56834999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       56835000   113670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50409e+03    2.38338e+04    1.66935e+04    1.39485e+03   -4.35610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35081e+03    1.41201e+05    4.72395e+05   -2.77072e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93293e+04   -2.87178e+06    5.63686e+05   -2.30809e+06    5.41300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08987e+02   -2.07830e+02   -2.60757e+01    4.54895e-06


DD  step 56839999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       56840000   113680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60755e+03    2.36347e+04    1.67150e+04    1.39072e+03   -4.22303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28316e+03    1.41587e+05    4.70371e+05   -2.77325e+04   -3.52608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95641e+04   -2.86888e+06    5.65229e+05   -2.30365e+06    5.41362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.08209e+02   -3.34591e+01    4.53687e-06


DD  step 56844999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       56845000   113690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31120e+03    2.38562e+04    1.66974e+04    1.51020e+03   -4.25633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29669e+03    1.41018e+05    4.69629e+05   -2.76898e+04   -3.52785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94948e+04   -2.87198e+06    5.65030e+05   -2.30695e+06    5.41433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.07570e+02   -1.14567e+02    4.43266e-06


DD  step 56849999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       56850000   113700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06977e+03    2.35807e+04    1.66908e+04    1.58498e+03   -4.22915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38032e+03    1.41608e+05    4.72867e+05   -2.76926e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93728e+04   -2.87199e+06    5.65261e+05   -2.30673e+06    5.41498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.07611e+02   -5.30322e+00    4.55767e-06


DD  step 56854999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       56855000   113710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55465e+03    2.35898e+04    1.64256e+04    1.42152e+03   -4.19592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36195e+03    1.41048e+05    4.73990e+05   -2.77047e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93686e+04   -2.87038e+06    5.64768e+05   -2.30561e+06    5.41561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.07793e+02    3.47195e+01    4.42041e-06


DD  step 56859999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       56860000   113720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56258e+03    2.39387e+04    1.64025e+04    1.36282e+03   -4.15753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21469e+03    1.40786e+05    4.74150e+05   -2.77192e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93511e+04   -2.87150e+06    5.65307e+05   -2.30620e+06    5.41635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.08011e+02    2.88977e+01    4.56978e-06


DD  step 56864999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       56865000   113730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45665e+03    2.40013e+04    1.62805e+04    1.43631e+03   -4.17347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33617e+03    1.41249e+05    4.74334e+05   -2.76915e+04   -3.53558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94789e+04   -2.87487e+06    5.64752e+05   -2.31012e+06    5.41698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.07595e+02   -8.67799e+00    4.56620e-06


DD  step 56869999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       56870000   113740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46918e+03    2.42150e+04    1.66001e+04    1.42388e+03   -4.19056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28109e+03    1.40992e+05    4.68714e+05   -2.77056e+04   -3.52440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96550e+04   -2.86895e+06    5.65701e+05   -2.30325e+06    5.41762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07806e+02   -1.02697e+02    4.42736e-06


DD  step 56874999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       56875000   113750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50864e+03    2.38816e+04    1.65644e+04    1.43247e+03   -4.29570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32137e+03    1.40686e+05    4.70239e+05   -2.77095e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93503e+04   -2.87089e+06    5.63425e+05   -2.30746e+06    5.41831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08844e+02   -2.07864e+02   -7.56173e+01    4.51666e-06

Writing checkpoint, step 56876000 at Tue Sep 12 00:46:54 2023



DD  step 56879999  vol min/aver 0.687  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       56880000   113760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33373e+03    2.39861e+04    1.65696e+04    1.36304e+03   -4.33368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32815e+03    1.41478e+05    4.72614e+05   -2.77197e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95070e+04   -2.87099e+06    5.64264e+05   -2.30673e+06    5.41896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.08018e+02    1.29940e+01    4.55074e-06


DD  step 56884999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       56885000   113770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44488e+03    2.41025e+04    1.65078e+04    1.34907e+03   -4.16082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34845e+03    1.40959e+05    4.70195e+05   -2.76845e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95160e+04   -2.87218e+06    5.66910e+05   -2.30527e+06    5.41960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.07489e+02   -5.61378e+01    4.44138e-06


DD  step 56889999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       56890000   113780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38816e+03    2.41581e+04    1.66697e+04    1.42106e+03   -4.32047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36906e+03    1.41335e+05    4.73659e+05   -2.77338e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93535e+04   -2.87052e+06    5.66067e+05   -2.30445e+06    5.42028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.08229e+02    4.53238e+01    4.56761e-06


DD  step 56894999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       56895000   113790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24351e+03    2.41184e+04    1.68427e+04    1.48760e+03   -4.15003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38022e+03    1.41388e+05    4.73122e+05   -2.77243e+04   -3.52795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95548e+04   -2.86768e+06    5.66933e+05   -2.30075e+06    5.42097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.08087e+02    8.96702e+01    4.60202e-06


DD  step 56899999  vol min/aver 0.711  load imb.: force  1.8%  pme mesh/force 0.556
           Step           Time
       56900000   113800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51981e+03    2.38991e+04    1.65790e+04    1.47799e+03   -4.32459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21749e+03    1.41306e+05    4.71679e+05   -2.76807e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97579e+04   -2.86966e+06    5.65552e+05   -2.30411e+06    5.42160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.07433e+02   -6.60029e+01    4.56101e-06


DD  step 56904999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       56905000   113810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67703e+03    2.40803e+04    1.67148e+04    1.42103e+03   -4.36758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24188e+03    1.41502e+05    4.71450e+05   -2.77328e+04   -3.52834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94501e+04   -2.86990e+06    5.66460e+05   -2.30344e+06    5.42233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.08213e+02   -2.95660e+01    4.46981e-06


DD  step 56909999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       56910000   113820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32308e+03    2.42554e+04    1.65755e+04    1.42407e+03   -4.21484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34085e+03    1.41261e+05    4.70723e+05   -2.77149e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94860e+04   -2.87132e+06    5.67559e+05   -2.30376e+06    5.42294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11110e+02   -2.07945e+02   -3.39023e+01    4.47042e-06


DD  step 56914999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       56915000   113830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44279e+03    2.33687e+04    1.67878e+04    1.46759e+03   -4.35071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29367e+03    1.41491e+05    4.74062e+05   -2.77155e+04   -3.53428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96489e+04   -2.87379e+06    5.66451e+05   -2.30734e+06    5.42357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.07955e+02    4.88437e+01    4.52244e-06


DD  step 56919999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       56920000   113840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20648e+03    2.39162e+04    1.68237e+04    1.48968e+03   -4.30983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37407e+03    1.41743e+05    4.70233e+05   -2.76750e+04   -3.52681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95901e+04   -2.86942e+06    5.64821e+05   -2.30459e+06    5.42429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.07348e+02   -6.76469e+00    4.71169e-06


DD  step 56924999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       56925000   113850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70263e+03    2.37618e+04    1.65758e+04    1.44920e+03   -4.20617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24985e+03    1.41249e+05    4.70821e+05   -2.77050e+04   -3.52611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.86884e+06    5.67257e+05   -2.30158e+06    5.42493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.07797e+02   -4.68211e+01    4.64525e-06


DD  step 56929999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       56930000   113860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68864e+03    2.38350e+04    1.64727e+04    1.28361e+03   -4.29072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24631e+03    1.41160e+05    4.74000e+05   -2.76839e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95448e+04   -2.86983e+06    5.65117e+05   -2.30471e+06    5.42566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07481e+02   -2.33883e+01    4.52413e-06


DD  step 56934999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       56935000   113870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54853e+03    2.37204e+04    1.67524e+04    1.45959e+03   -4.18047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19214e+03    1.41514e+05    4.71995e+05   -2.77209e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94090e+04   -2.86856e+06    5.65681e+05   -2.30288e+06    5.42626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.08035e+02   -3.48170e+01    4.58633e-06


DD  step 56939999  vol min/aver 0.691  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       56940000   113880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30120e+03    2.42283e+04    1.66665e+04    1.47103e+03   -4.28696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26631e+03    1.40940e+05    4.72874e+05   -2.77864e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97746e+04   -2.86999e+06    5.66683e+05   -2.30331e+06    5.42691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.09018e+02    7.78509e+01    4.55036e-06


DD  step 56944999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       56945000   113890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40133e+03    2.39121e+04    1.65621e+04    1.45668e+03   -4.29915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26161e+03    1.41491e+05    4.75747e+05   -2.77335e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94961e+04   -2.87185e+06    5.65761e+05   -2.30608e+06    5.42759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.08224e+02    7.16279e+01    4.41695e-06


DD  step 56949999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       56950000   113900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38092e+03    2.38826e+04    1.66341e+04    1.46318e+03   -4.22375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25621e+03    1.40902e+05    4.71445e+05   -2.76912e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95772e+04   -2.87031e+06    5.64358e+05   -2.30595e+06    5.42822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.07590e+02   -1.85187e+01    4.47568e-06


DD  step 56954999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       56955000   113910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53381e+03    2.42920e+04    1.63546e+04    1.31773e+03   -4.21841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44450e+03    1.41295e+05    4.76353e+05   -2.77454e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93849e+04   -2.86817e+06    5.66879e+05   -2.30129e+06    5.42892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.08402e+02    1.59664e+02    4.42532e-06


DD  step 56959999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       56960000   113920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44977e+03    2.44133e+04    1.65031e+04    1.35494e+03   -4.37527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28354e+03    1.40731e+05    4.72334e+05   -2.76998e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95660e+04   -2.87191e+06    5.63513e+05   -2.30840e+06    5.42966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08893e+02   -2.07719e+02   -5.74031e+01    4.48729e-06


DD  step 56964999  vol min/aver 0.694  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       56965000   113930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54925e+03    2.37549e+04    1.64750e+04    1.45080e+03   -4.19397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37104e+03    1.40733e+05    4.76972e+05   -2.76991e+04   -3.53679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94842e+04   -2.87389e+06    5.65273e+05   -2.30862e+06    5.43028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.07709e+02    9.49243e+01    4.41340e-06


DD  step 56969999  vol min/aver 0.686  load imb.: force 23.4%  pme mesh/force 0.856
           Step           Time
       56970000   113940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38664e+03    2.39135e+04    1.64027e+04    1.31033e+03   -4.15589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34272e+03    1.40928e+05    4.72939e+05   -2.77113e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96126e+04   -2.87091e+06    5.65046e+05   -2.30587e+06    5.43093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.07892e+02    3.06311e+01    4.48143e-06


DD  step 56974999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       56975000   113950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65542e+03    2.39608e+04    1.65323e+04    1.37843e+03   -4.27313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27071e+03    1.40924e+05    4.71353e+05   -2.76598e+04   -3.52429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95038e+04   -2.86664e+06    5.64428e+05   -2.30221e+06    5.43158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07120e+02   -2.84083e+01    4.55845e-06


DD  step 56979999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       56980000   113960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58005e+03    2.39905e+04    1.65845e+04    1.44550e+03   -4.21629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44909e+03    1.41374e+05    4.72993e+05   -2.76953e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98658e+04   -2.86925e+06    5.67241e+05   -2.30201e+06    5.43225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10936e+02   -2.07652e+02    3.20773e+01    4.59673e-06


DD  step 56984999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       56985000   113970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34575e+03    2.36467e+04    1.67538e+04    1.39491e+03   -4.20249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30921e+03    1.41243e+05    4.72093e+05   -2.76773e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94653e+04   -2.86994e+06    5.64888e+05   -2.30505e+06    5.43289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.07382e+02    2.85153e+01    4.53035e-06


DD  step 56989999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       56990000   113980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54432e+03    2.42946e+04    1.67951e+04    1.39474e+03   -4.37401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25514e+03    1.41300e+05    4.72604e+05   -2.77029e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96090e+04   -2.86799e+06    5.65299e+05   -2.30269e+06    5.43364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.07765e+02    1.39181e+01    4.55282e-06


DD  step 56994999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       56995000   113990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55610e+03    2.39089e+04    1.67017e+04    1.44374e+03   -4.23257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23016e+03    1.41294e+05    4.73034e+05   -2.76769e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94527e+04   -2.87049e+06    5.64665e+05   -2.30582e+06    5.43428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.07376e+02   -4.60751e+00    4.60440e-06


DD  step 56999999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       57000000   114000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63983e+03    2.38165e+04    1.66520e+04    1.39492e+03   -4.22302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26321e+03    1.40878e+05    4.71908e+05   -2.76994e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93553e+04   -2.87226e+06    5.64549e+05   -2.30771e+06    5.43493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09460e+02   -2.07713e+02   -5.11336e+01    4.39359e-06


DD  step 57004999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       57005000   114010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39008e+03    2.33914e+04    1.66531e+04    1.32809e+03   -4.14711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36624e+03    1.41307e+05    4.70184e+05   -2.77105e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93684e+04   -2.87259e+06    5.65610e+05   -2.30698e+06    5.43556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.07880e+02   -6.57904e+01    4.45217e-06

Writing checkpoint, step 57006050 at Tue Sep 12 01:01:54 2023



DD  step 57009999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       57010000   114020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22079e+03    2.35046e+04    1.67100e+04    1.33622e+03   -4.32124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36605e+03    1.41335e+05    4.72998e+05   -2.77108e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95550e+04   -2.87197e+06    5.66332e+05   -2.30564e+06    5.43620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.07883e+02    2.56254e+01    4.59496e-06


DD  step 57014999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       57015000   114030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66226e+03    2.39863e+04    1.65656e+04    1.48881e+03   -4.39173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22350e+03    1.40949e+05    4.72841e+05   -2.77235e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95236e+04   -2.86842e+06    5.63416e+05   -2.30500e+06    5.43693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08840e+02   -2.08075e+02    4.79909e+01    4.48225e-06


DD  step 57019999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       57020000   114040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56040e+03    2.35931e+04    1.67484e+04    1.40743e+03   -4.32316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22995e+03    1.41437e+05    4.71770e+05   -2.77436e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94785e+04   -2.86976e+06    5.65254e+05   -2.30450e+06    5.43757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08375e+02   -6.82693e+00    4.50177e-06


DD  step 57024999  vol min/aver 0.706  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       57025000   114050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37030e+03    2.37266e+04    1.65219e+04    1.38820e+03   -4.15839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45646e+03    1.41534e+05    4.74241e+05   -2.76935e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94778e+04   -2.87036e+06    5.65132e+05   -2.30523e+06    5.43827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.07624e+02    6.72916e+01    4.50010e-06


DD  step 57029999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       57030000   114060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46491e+03    2.33648e+04    1.65040e+04    1.48357e+03   -4.27970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31063e+03    1.41746e+05    4.73333e+05   -2.76869e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95191e+04   -2.87141e+06    5.64272e+05   -2.30714e+06    5.43894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09308e+02   -2.07526e+02    3.12619e+01    4.63926e-06


DD  step 57034999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       57035000   114070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50026e+03    2.39665e+04    1.65573e+04    1.43356e+03   -4.19567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34429e+03    1.40683e+05    4.71327e+05   -2.76874e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95101e+04   -2.86996e+06    5.64271e+05   -2.30569e+06    5.43960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09308e+02   -2.07533e+02   -1.37059e+01    4.51851e-06


DD  step 57039999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       57040000   114080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42737e+03    2.34750e+04    1.64420e+04    1.49066e+03   -4.27950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37502e+03    1.41470e+05    4.73592e+05   -2.77459e+04   -3.53528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93705e+04   -2.87566e+06    5.64620e+05   -2.31104e+06    5.44028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.08410e+02    3.59474e+01    4.58107e-06


DD  step 57044999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       57045000   114090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68513e+03    2.37966e+04    1.66177e+04    1.49376e+03   -4.28794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20420e+03    1.41099e+05    4.71465e+05   -2.76877e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95320e+04   -2.86964e+06    5.64939e+05   -2.30470e+06    5.44094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.07537e+02   -5.88112e+01    4.58255e-06


DD  step 57049999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       57050000   114100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26160e+03    2.36330e+04    1.66809e+04    1.48561e+03   -4.18973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43309e+03    1.40630e+05    4.73327e+05   -2.77454e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92976e+04   -2.87059e+06    5.64814e+05   -2.30578e+06    5.44153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.08402e+02    4.56382e+01    4.45037e-06


DD  step 57054999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       57055000   114110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56875e+03    2.39970e+04    1.67306e+04    1.48206e+03   -4.37020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40269e+03    1.41192e+05    4.70486e+05   -2.77037e+04   -3.52474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94833e+04   -2.86747e+06    5.67248e+05   -2.30022e+06    5.44225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10940e+02   -2.07777e+02   -1.54321e+01    4.51313e-06


DD  step 57059999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       57060000   114120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74577e+03    2.37862e+04    1.67170e+04    1.46166e+03   -4.22143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23068e+03    1.41097e+05    4.72278e+05   -2.76988e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95946e+04   -2.87149e+06    5.66174e+05   -2.30532e+06    5.44294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.07704e+02    6.15781e+00    4.49328e-06


DD  step 57064999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       57065000   114130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61050e+03    2.38506e+04    1.66720e+04    1.44668e+03   -4.19205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32838e+03    1.40967e+05    4.71252e+05   -2.77208e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94817e+04   -2.86861e+06    5.66696e+05   -2.30191e+06    5.44361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.08034e+02    1.91778e+01    4.56445e-06


DD  step 57069999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       57070000   114140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25755e+03    2.35770e+04    1.65637e+04    1.34451e+03   -4.17975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23226e+03    1.41190e+05    4.72681e+05   -2.76977e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93783e+04   -2.87101e+06    5.65050e+05   -2.30596e+06    5.44422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.07687e+02   -8.45866e+00    4.48825e-06


DD  step 57074999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       57075000   114150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45375e+03    2.37344e+04    1.65358e+04    1.34027e+03   -4.19103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38507e+03    1.41290e+05    4.73272e+05   -2.76613e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95400e+04   -2.87113e+06    5.64580e+05   -2.30655e+06    5.44492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.07143e+02   -3.60960e+01    4.65748e-06


DD  step 57079999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       57080000   114160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45023e+03    2.39934e+04    1.67086e+04    1.35342e+03   -4.19147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28233e+03    1.40969e+05    4.71529e+05   -2.76367e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96298e+04   -2.86905e+06    5.66487e+05   -2.30256e+06    5.44559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.06775e+02   -6.78058e+01    4.62232e-06


DD  step 57084999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       57085000   114170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52998e+03    2.40222e+04    1.65573e+04    1.38444e+03   -4.21112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22264e+03    1.40362e+05    4.71588e+05   -2.76776e+04   -3.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94972e+04   -2.86800e+06    5.66682e+05   -2.30131e+06    5.44627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.07387e+02    8.86411e+00    4.51487e-06


DD  step 57089999  vol min/aver 0.698  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       57090000   114180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26193e+03    2.36825e+04    1.65350e+04    1.39092e+03   -4.28320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43412e+03    1.40903e+05    4.71248e+05   -2.76775e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96726e+04   -2.87073e+06    5.65098e+05   -2.30563e+06    5.44694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.07385e+02   -3.65698e+01    4.57122e-06


DD  step 57094999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       57095000   114190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65774e+03    2.40571e+04    1.67777e+04    1.39747e+03   -4.20048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21893e+03    1.40820e+05    4.74505e+05   -2.77592e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95053e+04   -2.86860e+06    5.67727e+05   -2.30088e+06    5.44763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.08609e+02    6.16496e+01    4.58486e-06


DD  step 57099999  vol min/aver 0.679  load imb.: force 16.0%  pme mesh/force 0.620
           Step           Time
       57100000   114200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46773e+03    2.40879e+04    1.65431e+04    1.45105e+03   -4.09140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30152e+03    1.40891e+05    4.72844e+05   -2.77382e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95424e+04   -2.86964e+06    5.64081e+05   -2.30556e+06    5.44831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09204e+02   -2.08295e+02   -6.50618e+00    4.43925e-06


DD  step 57104999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       57105000   114210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45816e+03    2.39141e+04    1.65278e+04    1.47755e+03   -4.18822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31975e+03    1.40601e+05    4.72156e+05   -2.77163e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93677e+04   -2.87083e+06    5.67047e+05   -2.30379e+06    5.44896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10830e+02   -2.07966e+02   -1.53030e+01    4.54963e-06


DD  step 57109999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       57110000   114220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54609e+03    2.44204e+04    1.65241e+04    1.39137e+03   -4.24142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10919e+03    1.40418e+05    4.72172e+05   -2.77460e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94535e+04   -2.87093e+06    5.64835e+05   -2.30609e+06    5.44959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.08411e+02    1.73062e+01    4.43927e-06


DD  step 57114999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       57115000   114230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76174e+03    2.42109e+04    1.66322e+04    1.47336e+03   -4.26207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16633e+03    1.40495e+05    4.71753e+05   -2.77403e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94560e+04   -2.87004e+06    5.64702e+05   -2.30533e+06    5.45026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.08327e+02   -1.65831e+01    4.45201e-06


DD  step 57119999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       57120000   114240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40465e+03    2.37182e+04    1.65307e+04    1.43197e+03   -4.17698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27539e+03    1.41308e+05    4.74409e+05   -2.77120e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93597e+04   -2.87156e+06    5.65884e+05   -2.30567e+06    5.45091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.07901e+02    3.68223e+01    4.58400e-06


DD  step 57124999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       57125000   114250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69118e+03    2.40070e+04    1.64615e+04    1.40915e+03   -4.18439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18476e+03    1.41370e+05    4.71192e+05   -2.77894e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92509e+04   -2.87181e+06    5.65195e+05   -2.30662e+06    5.45166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.09063e+02   -2.22344e+01    4.54046e-06


DD  step 57129999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       57130000   114260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20703e+03    2.39033e+04    1.65423e+04    1.38906e+03   -4.25132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44775e+03    1.41385e+05    4.72309e+05   -2.76853e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92965e+04   -2.86803e+06    5.66045e+05   -2.30199e+06    5.45225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.07502e+02    5.38327e+01    4.63277e-06


DD  step 57134999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       57135000   114270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96919e+03    2.38978e+04    1.67217e+04    1.35902e+03   -4.26936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33278e+03    1.41041e+05    4.72925e+05   -2.76817e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96487e+04   -2.87004e+06    5.66098e+05   -2.30394e+06    5.45290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.07448e+02    5.70085e+01    4.58009e-06

Writing checkpoint, step 57136200 at Tue Sep 12 01:16:54 2023



DD  step 57139999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       57140000   114280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39866e+03    2.37573e+04    1.64290e+04    1.40416e+03   -4.20682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22064e+03    1.41326e+05    4.75811e+05   -2.77361e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95389e+04   -2.86967e+06    5.66178e+05   -2.30349e+06    5.45356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.08263e+02    8.69149e+01    4.56960e-06


DD  step 57144999  vol min/aver 0.688  load imb.: force  4.2%  pme mesh/force 0.580
           Step           Time
       57145000   114290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46646e+03    2.39964e+04    1.65575e+04    1.42809e+03   -4.22097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40539e+03    1.40885e+05    4.70829e+05   -2.76793e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93868e+04   -2.87011e+06    5.66599e+05   -2.30352e+06    5.45427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.07412e+02   -3.20367e+01    4.57661e-06


DD  step 57149999  vol min/aver 0.676  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       57150000   114300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44943e+03    2.38766e+04    1.66735e+04    1.48641e+03   -4.26705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25174e+03    1.41142e+05    4.72488e+05   -2.77541e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94784e+04   -2.86916e+06    5.64433e+05   -2.30472e+06    5.45496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.08533e+02    4.81167e+01    4.46347e-06


DD  step 57154999  vol min/aver 0.667  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       57155000   114310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53816e+03    2.41459e+04    1.66995e+04    1.41104e+03   -4.27153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16525e+03    1.41008e+05    4.74934e+05   -2.76851e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95880e+04   -2.87151e+06    5.65659e+05   -2.30585e+06    5.45562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.07499e+02   -1.98813e+01    4.41698e-06


DD  step 57159999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       57160000   114320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60178e+03    2.35377e+04    1.67375e+04    1.45500e+03   -4.28206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44162e+03    1.41222e+05    4.72873e+05   -2.77163e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94177e+04   -2.87309e+06    5.65467e+05   -2.30762e+06    5.45632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.07966e+02   -1.50303e+01    4.42805e-06


DD  step 57164999  vol min/aver 0.653  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       57165000   114330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38760e+03    2.41297e+04    1.66779e+04    1.49330e+03   -4.29981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31289e+03    1.41078e+05    4.70665e+05   -2.77440e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94934e+04   -2.87019e+06    5.64118e+05   -2.30607e+06    5.45692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.08382e+02   -3.35943e+01    4.53542e-06


DD  step 57169999  vol min/aver 0.650  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       57170000   114340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51063e+03    2.41891e+04    1.66626e+04    1.47130e+03   -4.30253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24806e+03    1.40901e+05    4.75264e+05   -2.77789e+04   -3.53441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93327e+04   -2.87291e+06    5.66462e+05   -2.30645e+06    5.45766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.08905e+02    1.20000e+02    4.49615e-06


DD  step 57174999  vol min/aver 0.651  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       57175000   114350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77811e+03    2.37291e+04    1.66307e+04    1.50988e+03   -4.24543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34641e+03    1.41243e+05    4.73868e+05   -2.77323e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93354e+04   -2.87213e+06    5.66345e+05   -2.30578e+06    5.45830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.08207e+02   -2.40068e+01    4.47270e-06


DD  step 57179999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       57180000   114360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23820e+03    2.37102e+04    1.65040e+04    1.38641e+03   -4.14312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36716e+03    1.41667e+05    4.75608e+05   -2.77047e+04   -3.53410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94127e+04   -2.87205e+06    5.66180e+05   -2.30587e+06    5.45890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.07793e+02    6.96108e+01    4.63751e-06


DD  step 57184999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       57185000   114370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45315e+03    2.41549e+04    1.65522e+04    1.40297e+03   -4.18500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25287e+03    1.40723e+05    4.74378e+05   -2.77542e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94313e+04   -2.87067e+06    5.65773e+05   -2.30490e+06    5.45964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.08535e+02    9.70946e+01    4.48658e-06


DD  step 57189999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       57190000   114380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46723e+03    2.37501e+04    1.65650e+04    1.44245e+03   -4.19127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32215e+03    1.40883e+05    4.72065e+05   -2.77335e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95593e+04   -2.87191e+06    5.64270e+05   -2.30764e+06    5.46026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.08224e+02   -1.36291e+01    4.45098e-06


DD  step 57194999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       57195000   114390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48645e+03    2.42875e+04    1.66723e+04    1.34082e+03   -4.31109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36129e+03    1.40876e+05    4.72028e+05   -2.77005e+04   -3.52668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95060e+04   -2.86813e+06    5.66058e+05   -2.30207e+06    5.46095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.07729e+02    3.03277e+01    4.84239e-06


DD  step 57199999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       57200000   114400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47334e+03    2.41117e+04    1.64344e+04    1.44497e+03   -4.15033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22886e+03    1.41621e+05    4.68947e+05   -2.77449e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93081e+04   -2.87227e+06    5.67225e+05   -2.30505e+06    5.46160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10928e+02   -2.08395e+02   -1.15835e+02    4.52588e-06


DD  step 57204999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       57205000   114410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65198e+03    2.38758e+04    1.65506e+04    1.44995e+03   -4.23008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18796e+03    1.40994e+05    4.73331e+05   -2.77172e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95396e+04   -2.87273e+06    5.64912e+05   -2.30782e+06    5.46223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.07979e+02   -3.44885e+01    4.44786e-06


DD  step 57209999  vol min/aver 0.658  load imb.: force  3.7%  pme mesh/force 0.571
           Step           Time
       57210000   114420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63642e+03    2.37299e+04    1.65781e+04    1.40421e+03   -4.32023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36586e+03    1.40373e+05    4.73647e+05   -2.76628e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94728e+04   -2.87315e+06    5.66818e+05   -2.30633e+06    5.46292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.07165e+02   -7.24431e+01    4.50912e-06


DD  step 57214999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       57215000   114430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41203e+03    2.38662e+04    1.64492e+04    1.49658e+03   -4.14650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24173e+03    1.41162e+05    4.74940e+05   -2.77176e+04   -3.53509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96983e+04   -2.87368e+06    5.64223e+05   -2.30946e+06    5.46365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09282e+02   -2.07986e+02    4.13532e+01    4.44107e-06


DD  step 57219999  vol min/aver 0.661  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       57220000   114440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38528e+03    2.40193e+04    1.67059e+04    1.41884e+03   -4.20729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20400e+03    1.41366e+05    4.70225e+05   -2.77131e+04   -3.52465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97443e+04   -2.86750e+06    5.66192e+05   -2.30131e+06    5.46427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.07919e+02   -4.60410e+01    4.57224e-06


DD  step 57224999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       57225000   114450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65859e+03    2.39386e+04    1.65956e+04    1.43213e+03   -4.16647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31923e+03    1.41225e+05    4.71180e+05   -2.76410e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94100e+04   -2.86836e+06    5.66563e+05   -2.30180e+06    5.46490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.06840e+02   -1.03374e+02    4.51519e-06


DD  step 57229999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       57230000   114460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58949e+03    2.40496e+04    1.66745e+04    1.46839e+03   -4.33036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19951e+03    1.41178e+05    4.70475e+05   -2.76607e+04   -3.52454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94846e+04   -2.86741e+06    5.64708e+05   -2.30270e+06    5.46562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.07134e+02   -5.92464e+01    4.57728e-06


DD  step 57234999  vol min/aver 0.635  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       57235000   114470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67756e+03    2.36649e+04    1.64421e+04    1.32699e+03   -4.14724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19755e+03    1.40657e+05    4.71762e+05   -2.76873e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94258e+04   -2.86998e+06    5.65436e+05   -2.30454e+06    5.46627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.07532e+02   -3.05741e+01    4.60509e-06


DD  step 57239999  vol min/aver 0.674  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       57240000   114480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78179e+03    2.40945e+04    1.65017e+04    1.38567e+03   -4.19017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10246e+03    1.40349e+05    4.70994e+05   -2.76853e+04   -3.52553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94731e+04   -2.86872e+06    5.66183e+05   -2.30254e+06    5.46694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.07502e+02   -3.84875e+01    4.52817e-06


DD  step 57244999  vol min/aver 0.650  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       57245000   114490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55512e+03    2.42621e+04    1.65061e+04    1.35438e+03   -4.28114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23729e+03    1.41468e+05    4.72316e+05   -2.77121e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95447e+04   -2.86987e+06    5.65021e+05   -2.30485e+06    5.46767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.07904e+02    3.66219e+01    4.52131e-06


DD  step 57249999  vol min/aver 0.657  load imb.: force  6.5%  pme mesh/force 0.740
           Step           Time
       57250000   114500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20752e+03    2.36741e+04    1.64388e+04    1.38662e+03   -4.15698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38427e+03    1.41131e+05    4.74388e+05   -2.77074e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93625e+04   -2.87350e+06    5.64761e+05   -2.30874e+06    5.46824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.07833e+02    5.63742e+01    4.44010e-06


DD  step 57254999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       57255000   114510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18795e+03    2.34894e+04    1.63881e+04    1.38456e+03   -4.19611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35148e+03    1.41799e+05    4.74709e+05   -2.76582e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94901e+04   -2.87125e+06    5.66009e+05   -2.30524e+06    5.46889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.07097e+02    7.29892e+01    4.51491e-06


DD  step 57259999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       57260000   114520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30146e+03    2.41614e+04    1.64579e+04    1.46797e+03   -4.22595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31033e+03    1.40452e+05    4.75427e+05   -2.77234e+04   -3.53330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94533e+04   -2.87222e+06    5.66688e+05   -2.30553e+06    5.46960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.08073e+02    5.67186e+01    4.54682e-06


DD  step 57264999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       57265000   114530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46198e+03    2.35954e+04    1.69861e+04    1.49230e+03   -4.20407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36031e+03    1.41088e+05    4.71950e+05   -2.77297e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96308e+04   -2.86993e+06    5.66551e+05   -2.30338e+06    5.47024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.08167e+02   -3.85434e+01    4.48331e-06

Writing checkpoint, step 57266100 at Tue Sep 12 01:31:54 2023



DD  step 57269999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       57270000   114540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64518e+03    2.37884e+04    1.66563e+04    1.44428e+03   -4.20513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28137e+03    1.41233e+05    4.74925e+05   -2.77589e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92861e+04   -2.87119e+06    5.65877e+05   -2.30531e+06    5.47092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.08605e+02    1.05321e+02    4.39066e-06


DD  step 57274999  vol min/aver 0.657  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       57275000   114550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60236e+03    2.39519e+04    1.66803e+04    1.56836e+03   -4.37773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39911e+03    1.40914e+05    4.71098e+05   -2.76604e+04   -3.52395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95292e+04   -2.86624e+06    5.64268e+05   -2.30198e+06    5.47161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.07130e+02   -2.51819e+01    4.54065e-06


DD  step 57279999  vol min/aver 0.657  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       57280000   114560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34238e+03    2.39942e+04    1.64699e+04    1.42625e+03   -4.19550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23535e+03    1.41270e+05    4.74232e+05   -2.77305e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95513e+04   -2.87079e+06    5.64374e+05   -2.30641e+06    5.47225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.08180e+02   -6.86411e+00    4.36072e-06


DD  step 57284999  vol min/aver 0.671  load imb.: force  4.0%  pme mesh/force 0.574
           Step           Time
       57285000   114570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52193e+03    2.35927e+04    1.63929e+04    1.40418e+03   -4.23132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35468e+03    1.41102e+05    4.75994e+05   -2.76676e+04   -3.53330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93996e+04   -2.87143e+06    5.66246e+05   -2.30519e+06    5.47289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.07237e+02    3.27363e+01    4.42121e-06


DD  step 57289999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       57290000   114580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53158e+03    2.38915e+04    1.65250e+04    1.44723e+03   -4.23161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24852e+03    1.41223e+05    4.74352e+05   -2.77060e+04   -3.53256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95976e+04   -2.87168e+06    5.64714e+05   -2.30696e+06    5.47359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.07812e+02    5.23369e+01    4.61375e-06


DD  step 57294999  vol min/aver 0.662  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       57295000   114590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63959e+03    2.41388e+04    1.66092e+04    1.43327e+03   -4.31895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21365e+03    1.40372e+05    4.69289e+05   -2.77024e+04   -3.52495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95407e+04   -2.86974e+06    5.65889e+05   -2.30385e+06    5.47426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.07757e+02   -1.06099e+02    4.53325e-06


DD  step 57299999  vol min/aver 0.660  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       57300000   114600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51109e+03    2.39253e+04    1.65075e+04    1.44776e+03   -4.19003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32920e+03    1.40651e+05    4.72153e+05   -2.77154e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95851e+04   -2.87037e+06    5.65539e+05   -2.30483e+06    5.47500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.07953e+02   -3.33848e+01    4.45012e-06


DD  step 57304999  vol min/aver 0.647  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       57305000   114610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46453e+03    2.40347e+04    1.66842e+04    1.36564e+03   -4.32382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24962e+03    1.41102e+05    4.76682e+05   -2.76885e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94344e+04   -2.86967e+06    5.65816e+05   -2.30386e+06    5.47561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.07550e+02    8.44392e+01    4.42940e-06


DD  step 57309999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       57310000   114620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49170e+03    2.41233e+04    1.66659e+04    1.43436e+03   -4.25852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31556e+03    1.40698e+05    4.72485e+05   -2.77250e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94991e+04   -2.87130e+06    5.66529e+05   -2.30477e+06    5.47634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.08097e+02    2.44213e+01    4.59764e-06


DD  step 57314999  vol min/aver 0.649  load imb.: force  1.7%  pme mesh/force 0.558
           Step           Time
       57315000   114630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19274e+03    2.38557e+04    1.66198e+04    1.36885e+03   -4.20930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44690e+03    1.40993e+05    4.72492e+05   -2.76819e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97443e+04   -2.87032e+06    5.64656e+05   -2.30566e+06    5.47692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09519e+02   -2.07451e+02    3.29405e+01    4.36575e-06


DD  step 57319999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       57320000   114640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61925e+03    2.39270e+04    1.65316e+04    1.50065e+03   -4.33270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27521e+03    1.40548e+05    4.71645e+05   -2.77395e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95528e+04   -2.87128e+06    5.64838e+05   -2.30644e+06    5.47760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.08314e+02   -2.99996e+01    4.47578e-06


DD  step 57324999  vol min/aver 0.655  load imb.: force  3.4%  pme mesh/force 0.559
           Step           Time
       57325000   114650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39897e+03    2.38404e+04    1.64809e+04    1.31644e+03   -4.39473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33410e+03    1.40907e+05    4.73890e+05   -2.77282e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95163e+04   -2.87148e+06    5.64375e+05   -2.30711e+06    5.47824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.08145e+02    2.95449e+01    4.43781e-06


DD  step 57329999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       57330000   114660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66168e+03    2.40973e+04    1.66872e+04    1.51584e+03   -4.29693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26472e+03    1.40762e+05    4.71910e+05   -2.77085e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94766e+04   -2.86955e+06    5.66705e+05   -2.30284e+06    5.47894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.07850e+02   -2.04982e+01    4.55139e-06


DD  step 57334999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       57335000   114670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16749e+03    2.38010e+04    1.65477e+04    1.43965e+03   -4.21560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39795e+03    1.41054e+05    4.71833e+05   -2.77173e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95403e+04   -2.87056e+06    5.64722e+05   -2.30584e+06    5.47962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.07982e+02    9.92172e-01    4.56674e-06


DD  step 57339999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       57340000   114680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43483e+03    2.42719e+04    1.64957e+04    1.40823e+03   -4.32600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34410e+03    1.41358e+05    4.73536e+05   -2.76960e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95421e+04   -2.86795e+06    5.66200e+05   -2.30175e+06    5.48031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.07662e+02    6.71706e+01    4.52739e-06


DD  step 57344999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       57345000   114690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64166e+03    2.37391e+04    1.65858e+04    1.38609e+03   -4.22436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30646e+03    1.40965e+05    4.72743e+05   -2.77021e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96094e+04   -2.87126e+06    5.66599e+05   -2.30466e+06    5.48098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.07754e+02    1.75013e+01    4.64158e-06


DD  step 57349999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       57350000   114700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45914e+03    2.38892e+04    1.64792e+04    1.49857e+03   -4.22103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22850e+03    1.40973e+05    4.73461e+05   -2.77114e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93217e+04   -2.87164e+06    5.65058e+05   -2.30658e+06    5.48159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.07894e+02   -2.15927e-01    4.52744e-06


DD  step 57354999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       57355000   114710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59992e+03    2.35622e+04    1.65481e+04    1.43137e+03   -4.19646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23065e+03    1.41158e+05    4.71742e+05   -2.77015e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93393e+04   -2.87044e+06    5.63961e+05   -2.30648e+06    5.48232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.07745e+02   -4.06025e+01    4.52728e-06


DD  step 57359999  vol min/aver 0.676  load imb.: force 18.2%  pme mesh/force 0.701
           Step           Time
       57360000   114720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37773e+03    2.39132e+04    1.64339e+04    1.51619e+03   -4.22272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30234e+03    1.41069e+05    4.75018e+05   -2.77304e+04   -3.53504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94521e+04   -2.87391e+06    5.63400e+05   -2.31051e+06    5.48300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08830e+02   -2.08178e+02    5.00818e+01    4.54194e-06


DD  step 57364999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       57365000   114730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55944e+03    2.43350e+04    1.68126e+04    1.48447e+03   -4.21198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32151e+03    1.40966e+05    4.75122e+05   -2.77223e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94008e+04   -2.87085e+06    5.67829e+05   -2.30302e+06    5.48364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11258e+02   -2.08057e+02    6.57139e+01    4.45498e-06


DD  step 57369999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       57370000   114740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34544e+03    2.41040e+04    1.64108e+04    1.47233e+03   -4.31096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27350e+03    1.40907e+05    4.74015e+05   -2.77278e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95045e+04   -2.87171e+06    5.67497e+05   -2.30421e+06    5.48432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11076e+02   -2.08139e+02    1.58687e+01    4.54115e-06


DD  step 57374999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       57375000   114750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38354e+03    2.36698e+04    1.65744e+04    1.40317e+03   -4.20177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39391e+03    1.41383e+05    4.72375e+05   -2.77394e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.87281e+06    5.65533e+05   -2.30728e+06    5.48494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.08313e+02    8.91797e+00    4.54977e-06


DD  step 57379999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       57380000   114760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41846e+03    2.38410e+04    1.64767e+04    1.33832e+03   -4.22819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31104e+03    1.40825e+05    4.71373e+05   -2.77343e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92849e+04   -2.87100e+06    5.67374e+05   -2.30363e+06    5.48560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11009e+02   -2.08236e+02   -1.97956e+01    4.57888e-06


DD  step 57384999  vol min/aver 0.647  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       57385000   114770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65487e+03    2.37757e+04    1.65108e+04    1.39338e+03   -4.19748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27339e+03    1.40603e+05    4.71413e+05   -2.77426e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93348e+04   -2.87108e+06    5.63635e+05   -2.30745e+06    5.48630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08960e+02   -2.08361e+02   -3.51467e+01    4.65085e-06


DD  step 57389999  vol min/aver 0.651  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       57390000   114780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57950e+03    2.40355e+04    1.65279e+04    1.45154e+03   -4.33241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29294e+03    1.40944e+05    4.73540e+05   -2.76833e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93737e+04   -2.86998e+06    5.66167e+05   -2.30381e+06    5.48696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10347e+02   -2.07473e+02   -2.68975e+01    4.56896e-06


DD  step 57394999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       57395000   114790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80987e+03    2.36100e+04    1.65665e+04    1.33943e+03   -4.13431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16177e+03    1.41436e+05    4.76024e+05   -2.78002e+04   -3.53920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94358e+04   -2.87675e+06    5.62488e+05   -2.31426e+06    5.48770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08331e+02   -2.09226e+02   -3.52151e+00    4.45269e-06

Writing checkpoint, step 57396200 at Tue Sep 12 01:46:54 2023



DD  step 57399999  vol min/aver 0.656  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       57400000   114800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51021e+03    2.39261e+04    1.65322e+04    1.45495e+03   -4.35784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30187e+03    1.41232e+05    4.75732e+05   -2.77224e+04   -3.53546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92456e+04   -2.87360e+06    5.64371e+05   -2.30923e+06    5.48833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09363e+02   -2.08058e+02    7.21761e+01    4.68876e-06


DD  step 57404999  vol min/aver 0.643  load imb.: force  2.9%  pme mesh/force 0.539
           Step           Time
       57405000   114810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66433e+03    2.36365e+04    1.65763e+04    1.47290e+03   -4.27511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32000e+03    1.40859e+05    4.72680e+05   -2.76964e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95097e+04   -2.87042e+06    5.64779e+05   -2.30564e+06    5.48897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.07669e+02   -3.82518e+01    4.56911e-06


DD  step 57409999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       57410000   114820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61088e+03    2.40933e+04    1.66204e+04    1.40697e+03   -4.13449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14053e+03    1.40670e+05    4.71843e+05   -2.77108e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92888e+04   -2.87169e+06    5.65098e+05   -2.30660e+06    5.48966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.07884e+02   -5.14682e+01    4.59709e-06


DD  step 57414999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       57415000   114830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15416e+03    2.40953e+04    1.65735e+04    1.41604e+03   -4.36848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43327e+03    1.41125e+05    4.73178e+05   -2.77223e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94942e+04   -2.87242e+06    5.66783e+05   -2.30564e+06    5.49028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.08057e+02    4.58804e+01    4.55925e-06


DD  step 57419999  vol min/aver 0.657  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       57420000   114840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50780e+03    2.43125e+04    1.64763e+04    1.45854e+03   -4.22950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21399e+03    1.40937e+05    4.75554e+05   -2.76990e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94473e+04   -2.87099e+06    5.65887e+05   -2.30510e+06    5.49099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.07708e+02    4.69393e+01    4.48584e-06


DD  step 57424999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       57425000   114850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47286e+03    2.40406e+04    1.67076e+04    1.45031e+03   -4.07897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44649e+03    1.40802e+05    4.73089e+05   -2.76907e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93897e+04   -2.86723e+06    5.67750e+05   -2.29948e+06    5.49159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11215e+02   -2.07583e+02    7.68623e+01    4.46231e-06


DD  step 57429999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       57430000   114860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75700e+03    2.41203e+04    1.67358e+04    1.38925e+03   -4.30283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20839e+03    1.40615e+05    4.72387e+05   -2.76756e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93074e+04   -2.86989e+06    5.65918e+05   -2.30397e+06    5.49232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.07357e+02   -4.51137e+01    4.48368e-06


DD  step 57434999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       57435000   114870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46952e+03    2.40230e+04    1.67240e+04    1.48304e+03   -4.26648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35722e+03    1.41127e+05    4.74461e+05   -2.77159e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95292e+04   -2.86844e+06    5.64767e+05   -2.30367e+06    5.49295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.07960e+02    4.03393e+01    4.58921e-06


DD  step 57439999  vol min/aver 0.651  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       57440000   114880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44800e+03    2.40833e+04    1.64135e+04    1.37309e+03   -4.24560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37885e+03    1.41688e+05    4.72203e+05   -2.77231e+04   -3.52869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.86953e+06    5.67475e+05   -2.30205e+06    5.49362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11064e+02   -2.08068e+02    5.52102e+01    4.53127e-06


DD  step 57444999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       57445000   114890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62880e+03    2.39963e+04    1.65708e+04    1.44066e+03   -4.24416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36524e+03    1.41385e+05    4.70703e+05   -2.77242e+04   -3.52495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93996e+04   -2.86743e+06    5.68213e+05   -2.29922e+06    5.49434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11469e+02   -2.08085e+02   -2.45020e+01    4.57782e-06


DD  step 57449999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       57450000   114900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46646e+03    2.41518e+04    1.65236e+04    1.43378e+03   -4.30234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27613e+03    1.41297e+05    4.71968e+05   -2.77016e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94079e+04   -2.87022e+06    5.65405e+05   -2.30482e+06    5.49502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.07746e+02   -4.81612e+01    4.45326e-06


DD  step 57454999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       57455000   114910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28860e+03    2.39506e+04    1.64736e+04    1.38136e+03   -4.25757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25285e+03    1.41352e+05    4.72565e+05   -2.77340e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95876e+04   -2.87089e+06    5.63643e+05   -2.30724e+06    5.49563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.08231e+02    3.19088e+01    4.58253e-06


DD  step 57459999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       57460000   114920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78803e+03    2.34780e+04    1.66353e+04    1.51310e+03   -4.37954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27292e+03    1.41389e+05    4.67641e+05   -2.77210e+04   -3.52513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95557e+04   -2.87096e+06    5.63571e+05   -2.30739e+06    5.49635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08924e+02   -2.08037e+02   -1.44152e+02    4.47325e-06


DD  step 57464999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       57465000   114930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62612e+03    2.34621e+04    1.66015e+04    1.39248e+03   -4.33006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33413e+03    1.41277e+05    4.72473e+05   -2.77540e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93985e+04   -2.87378e+06    5.65490e+05   -2.30829e+06    5.49697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.08532e+02    4.30927e+01    4.50184e-06


DD  step 57469999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       57470000   114940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50679e+03    2.41905e+04    1.65404e+04    1.30573e+03   -4.32819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28166e+03    1.40849e+05    4.71303e+05   -2.76595e+04   -3.52622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95298e+04   -2.86870e+06    5.67496e+05   -2.30120e+06    5.49767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11076e+02   -2.07115e+02   -2.97035e+01    4.42233e-06


DD  step 57474999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       57475000   114950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47486e+03    2.38118e+04    1.64892e+04    1.34657e+03   -4.26442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21157e+03    1.41062e+05    4.78151e+05   -2.77411e+04   -3.53995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93853e+04   -2.87602e+06    5.64503e+05   -2.31152e+06    5.49837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.08338e+02    8.44081e+01    4.57618e-06


DD  step 57479999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       57480000   114960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57900e+03    2.42221e+04    1.67239e+04    1.44612e+03   -4.25669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30501e+03    1.40832e+05    4.76137e+05   -2.77278e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96734e+04   -2.87043e+06    5.66531e+05   -2.30390e+06    5.49902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.08138e+02    3.66062e+01    4.51273e-06


DD  step 57484999  vol min/aver 0.664  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       57485000   114970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38597e+03    2.36776e+04    1.66498e+04    1.46013e+03   -4.17072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27884e+03    1.41063e+05    4.73347e+05   -2.76897e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94359e+04   -2.87217e+06    5.64923e+05   -2.30724e+06    5.49969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.07568e+02   -1.49731e+01    4.50863e-06


DD  step 57489999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       57490000   114980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46804e+03    2.38263e+04    1.65944e+04    1.47109e+03   -4.17699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25260e+03    1.41199e+05    4.75090e+05   -2.77061e+04   -3.53411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94233e+04   -2.87266e+06    5.66995e+05   -2.30567e+06    5.50033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.07813e+02    4.58968e+01    4.46188e-06


DD  step 57494999  vol min/aver 0.667  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       57495000   114990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23067e+03    2.42893e+04    1.64264e+04    1.46395e+03   -4.22426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27243e+03    1.41162e+05    4.74459e+05   -2.77510e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94995e+04   -2.86965e+06    5.67208e+05   -2.30244e+06    5.50103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10918e+02   -2.08487e+02    1.00966e+02    4.56777e-06


DD  step 57499999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       57500000   115000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70864e+03    2.40691e+04    1.64845e+04    1.47810e+03   -4.19132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09627e+03    1.40307e+05    4.73065e+05   -2.77223e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91898e+04   -2.86999e+06    5.63004e+05   -2.30699e+06    5.50164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08614e+02   -2.08056e+02    2.01885e+01    4.48198e-06


DD  step 57504999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       57505000   115010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76291e+03    2.36742e+04    1.63875e+04    1.48589e+03   -4.17398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34432e+03    1.40911e+05    4.72115e+05   -2.77369e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93886e+04   -2.87037e+06    5.66854e+05   -2.30351e+06    5.50232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.08276e+02    3.10371e+00    4.62914e-06


DD  step 57509999  vol min/aver 0.641  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       57510000   115020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30561e+03    2.37719e+04    1.67011e+04    1.49627e+03   -4.27115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39850e+03    1.41488e+05    4.73202e+05   -2.76972e+04   -3.52738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94413e+04   -2.86755e+06    5.66004e+05   -2.30154e+06    5.50296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.07681e+02    4.88741e+01    4.50959e-06


DD  step 57514999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       57515000   115030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69539e+03    2.42362e+04    1.65785e+04    1.38932e+03   -4.33472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13886e+03    1.41477e+05    4.74698e+05   -2.76774e+04   -3.53514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93101e+04   -2.87363e+06    5.67142e+05   -2.30649e+06    5.50371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.07384e+02   -7.60858e+00    4.44051e-06


DD  step 57519999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       57520000   115040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24376e+03    2.44898e+04    1.66311e+04    1.41973e+03   -4.31327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16754e+03    1.41083e+05    4.72249e+05   -2.77146e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96388e+04   -2.87040e+06    5.64660e+05   -2.30574e+06    5.50435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.07941e+02   -1.33496e+01    4.72568e-06


DD  step 57524999  vol min/aver 0.663  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       57525000   115050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58701e+03    2.42283e+04    1.68112e+04    1.42970e+03   -4.22065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19097e+03    1.41038e+05    4.72258e+05   -2.76832e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96602e+04   -2.86804e+06    5.66756e+05   -2.30128e+06    5.50506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10670e+02   -2.07470e+02   -3.23354e+01    4.61304e-06

Writing checkpoint, step 57526150 at Tue Sep 12 02:01:54 2023



DD  step 57529999  vol min/aver 0.647  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       57530000   115060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09492e+03    2.39692e+04    1.67839e+04    1.45241e+03   -4.27578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35633e+03    1.40733e+05    4.69650e+05   -2.76985e+04   -3.52645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95614e+04   -2.87083e+06    5.63846e+05   -2.30698e+06    5.50575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09075e+02   -2.07699e+02   -3.67652e+01    4.55820e-06


DD  step 57534999  vol min/aver 0.668  load imb.: force  4.2%  pme mesh/force 0.587
           Step           Time
       57535000   115070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51547e+03    2.36932e+04    1.66419e+04    1.43420e+03   -4.24114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23021e+03    1.40819e+05    4.72686e+05   -2.77047e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95298e+04   -2.87192e+06    5.61932e+05   -2.30999e+06    5.50644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08026e+02   -2.07792e+02   -8.80559e+01    4.45146e-06


DD  step 57539999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       57540000   115080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71710e+03    2.42882e+04    1.68081e+04    1.47922e+03   -4.26072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24954e+03    1.40479e+05    4.71691e+05   -2.77011e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96727e+04   -2.86830e+06    5.66367e+05   -2.30193e+06    5.50710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.07739e+02   -6.09874e+00    4.54719e-06


DD  step 57544999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       57545000   115090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53259e+03    2.38792e+04    1.66163e+04    1.45135e+03   -4.20584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18547e+03    1.40290e+05    4.74802e+05   -2.77218e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93417e+04   -2.87073e+06    5.64136e+05   -2.30660e+06    5.50772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.08049e+02    1.84834e+01    4.57725e-06


DD  step 57549999  vol min/aver 0.657  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       57550000   115100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60549e+03    2.37730e+04    1.63383e+04    1.54424e+03   -4.21008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27166e+03    1.40856e+05    4.70648e+05   -2.76668e+04   -3.52415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95115e+04   -2.86748e+06    5.66011e+05   -2.30147e+06    5.50836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.07225e+02   -3.47030e+01    4.58865e-06


DD  step 57554999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       57555000   115110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65936e+03    2.37670e+04    1.65386e+04    1.43202e+03   -4.29758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21036e+03    1.40836e+05    4.74437e+05   -2.77448e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94156e+04   -2.87221e+06    5.66033e+05   -2.30617e+06    5.50904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.08393e+02    3.59993e+01    4.54604e-06


DD  step 57559999  vol min/aver 0.665  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       57560000   115120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61113e+03    2.43744e+04    1.65258e+04    1.39830e+03   -4.29528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23260e+03    1.40530e+05    4.72874e+05   -2.77612e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93741e+04   -2.87218e+06    5.63261e+05   -2.30892e+06    5.50974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08754e+02   -2.08640e+02    1.55117e+01    4.52574e-06


DD  step 57564999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       57565000   115130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73501e+03    2.40155e+04    1.63719e+04    1.52225e+03   -4.36252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31345e+03    1.40623e+05    4.73770e+05   -2.76655e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95937e+04   -2.86451e+06    5.64343e+05   -2.30016e+06    5.51039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.07206e+02    4.56202e+01    4.56111e-06


DD  step 57569999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       57570000   115140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60578e+03    2.35556e+04    1.63303e+04    1.37330e+03   -4.39779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33320e+03    1.40734e+05    4.71906e+05   -2.77382e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94931e+04   -2.87151e+06    5.65492e+05   -2.30602e+06    5.51103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.08295e+02   -3.53410e+00    4.51835e-06


DD  step 57574999  vol min/aver 0.653  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       57575000   115150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52731e+03    2.39220e+04    1.65208e+04    1.38259e+03   -4.19167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21305e+03    1.40491e+05    4.73484e+05   -2.76686e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94255e+04   -2.87253e+06    5.65582e+05   -2.30694e+06    5.51169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.07252e+02   -4.19217e+01    4.58996e-06


DD  step 57579999  vol min/aver 0.644  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       57580000   115160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45688e+03    2.38684e+04    1.65301e+04    1.48757e+03   -4.26097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29781e+03    1.41025e+05    4.71633e+05   -2.76727e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94076e+04   -2.87229e+06    5.65346e+05   -2.30694e+06    5.51243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.07313e+02   -8.02742e+01    4.65320e-06


DD  step 57584999  vol min/aver 0.650  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       57585000   115170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39598e+03    2.34342e+04    1.64895e+04    1.49281e+03   -4.24193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31784e+03    1.40787e+05    4.71616e+05   -2.76825e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94305e+04   -2.87268e+06    5.64603e+05   -2.30808e+06    5.51308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09490e+02   -2.07460e+02   -3.65811e+01    4.68027e-06


DD  step 57589999  vol min/aver 0.658  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       57590000   115180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44853e+03    2.41675e+04    1.65960e+04    1.43189e+03   -4.25454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27107e+03    1.40751e+05    4.73345e+05   -2.76710e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95720e+04   -2.87177e+06    5.64745e+05   -2.30703e+06    5.51379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.07288e+02   -3.34540e+00    4.55161e-06


DD  step 57594999  vol min/aver 0.649  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       57595000   115190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54213e+03    2.40636e+04    1.62304e+04    1.42616e+03   -4.21178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39042e+03    1.40440e+05    4.70827e+05   -2.76667e+04   -3.52412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95093e+04   -2.86757e+06    5.65702e+05   -2.30186e+06    5.51444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07223e+02   -2.58533e+01    4.54980e-06


DD  step 57599999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.583
           Step           Time
       57600000   115200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80575e+03    2.40194e+04    1.64352e+04    1.39836e+03   -4.10589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23990e+03    1.40514e+05    4.73720e+05   -2.77127e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94371e+04   -2.87191e+06    5.65282e+05   -2.30663e+06    5.51516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.07913e+02   -2.13332e+01    4.54014e-06


DD  step 57604999  vol min/aver 0.640  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       57605000   115210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88982e+03    2.43700e+04    1.66757e+04    1.48345e+03   -4.34944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.55668e+03    1.40689e+05    4.69954e+05   -2.76837e+04   -3.52401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95518e+04   -2.86687e+06    5.66532e+05   -2.30034e+06    5.51586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.07478e+02    9.96216e+00    4.45092e-06


DD  step 57609999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       57610000   115220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66589e+03    2.37506e+04    1.66279e+04    1.50124e+03   -4.39529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33422e+03    1.40310e+05    4.73991e+05   -2.77208e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92653e+04   -2.87147e+06    5.66700e+05   -2.30477e+06    5.51648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.08033e+02   -6.68320e-01    4.54347e-06


DD  step 57614999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       57615000   115230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44754e+03    2.41769e+04    1.65493e+04    1.50218e+03   -4.25762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20436e+03    1.40687e+05    4.70860e+05   -2.77137e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92751e+04   -2.87075e+06    5.66395e+05   -2.30435e+06    5.51714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.07928e+02   -4.04880e+01    4.53816e-06


DD  step 57619999  vol min/aver 0.656  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       57620000   115240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64810e+03    2.41041e+04    1.67528e+04    1.47762e+03   -4.19380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10762e+03    1.40424e+05    4.72263e+05   -2.77036e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91504e+04   -2.87074e+06    5.65480e+05   -2.30526e+06    5.51784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.07776e+02   -8.53600e+01    4.54103e-06


DD  step 57624999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       57625000   115250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42970e+03    2.36975e+04    1.66508e+04    1.35081e+03   -4.23420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33673e+03    1.40496e+05    4.70470e+05   -2.77056e+04   -3.52495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96105e+04   -2.86884e+06    5.63309e+05   -2.30554e+06    5.51854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08781e+02   -2.07806e+02   -1.25927e+01    4.61753e-06


DD  step 57629999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       57630000   115260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31208e+03    2.39973e+04    1.66533e+04    1.54782e+03   -4.37809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20476e+03    1.40829e+05    4.70903e+05   -2.76905e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96840e+04   -2.87190e+06    5.62977e+05   -2.30892e+06    5.51927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08599e+02   -2.07580e+02   -4.28283e+01    4.62737e-06


DD  step 57634999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       57635000   115270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61558e+03    2.41867e+04    1.65246e+04    1.35095e+03   -4.35813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23644e+03    1.40766e+05    4.76799e+05   -2.77500e+04   -3.53430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94275e+04   -2.87150e+06    5.64321e+05   -2.30718e+06    5.51998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.08471e+02    5.93099e+01    4.38964e-06


DD  step 57639999  vol min/aver 0.643  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       57640000   115280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73850e+03    2.37914e+04    1.65678e+04    1.38706e+03   -4.34278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04821e+03    1.40574e+05    4.69650e+05   -2.77352e+04   -3.52348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94393e+04   -2.86836e+06    5.62556e+05   -2.30581e+06    5.52061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08368e+02   -2.08249e+02   -4.95389e+01    4.60833e-06


DD  step 57644999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       57645000   115290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44641e+03    2.40327e+04    1.66582e+04    1.54436e+03   -4.35940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32812e+03    1.40571e+05    4.74889e+05   -2.76996e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95492e+04   -2.86993e+06    5.64572e+05   -2.30536e+06    5.52126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.07717e+02    6.38797e+01    4.53968e-06


DD  step 57649999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       57650000   115300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58592e+03    2.35339e+04    1.66649e+04    1.43445e+03   -4.36221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23721e+03    1.40769e+05    4.71656e+05   -2.76806e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93940e+04   -2.87177e+06    5.65745e+05   -2.30603e+06    5.52190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.07432e+02   -3.69158e+01    4.54811e-06


DD  step 57654999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       57655000   115310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22007e+03    2.40093e+04    1.64002e+04    1.46532e+03   -4.24371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20707e+03    1.41362e+05    4.70621e+05   -2.76900e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92346e+04   -2.87121e+06    5.64070e+05   -2.30714e+06    5.52255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.07573e+02   -6.04869e+01    4.47302e-06

Writing checkpoint, step 57656200 at Tue Sep 12 02:16:54 2023



DD  step 57659999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       57660000   115320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20593e+03    2.39267e+04    1.66225e+04    1.38619e+03   -4.36030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31060e+03    1.41210e+05    4.71663e+05   -2.77061e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.86907e+06    5.67380e+05   -2.30169e+06    5.52321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.07813e+02   -1.12213e-01    4.60951e-06


DD  step 57664999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       57665000   115330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44410e+03    2.34823e+04    1.63106e+04    1.42734e+03   -4.29216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15917e+03    1.40862e+05    4.73020e+05   -2.77388e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91463e+04   -2.87365e+06    5.63113e+05   -2.31054e+06    5.52389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08673e+02   -2.08305e+02   -7.57750e+00    4.55299e-06


DD  step 57669999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       57670000   115340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47378e+03    2.39607e+04    1.64608e+04    1.35707e+03   -4.20427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26598e+03    1.40924e+05    4.76601e+05   -2.77395e+04   -3.53863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94111e+04   -2.87612e+06    5.64780e+05   -2.31134e+06    5.52458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.08315e+02    3.34571e+01    4.41024e-06


DD  step 57674999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       57675000   115350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45004e+03    2.37826e+04    1.65216e+04    1.43605e+03   -4.31842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34497e+03    1.41218e+05    4.76352e+05   -2.77239e+04   -3.53626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92622e+04   -2.87394e+06    5.67719e+05   -2.30622e+06    5.52520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11198e+02   -2.08081e+02    1.24294e+02    4.57686e-06


DD  step 57679999  vol min/aver 0.669  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       57680000   115360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42085e+03    2.39545e+04    1.66230e+04    1.37711e+03   -4.26674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29608e+03    1.41039e+05    4.72519e+05   -2.76977e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95500e+04   -2.86971e+06    5.64143e+05   -2.30557e+06    5.52588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.07687e+02    1.54704e+01    4.67698e-06


DD  step 57684999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       57685000   115370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85335e+03    2.36015e+04    1.65905e+04    1.38831e+03   -4.25945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27567e+03    1.40698e+05    4.72603e+05   -2.77475e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92502e+04   -2.87085e+06    5.64964e+05   -2.30588e+06    5.52654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09688e+02   -2.08434e+02    5.21178e+01    4.57917e-06


DD  step 57689999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       57690000   115380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72129e+03    2.38218e+04    1.65432e+04    1.41074e+03   -4.29146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16493e+03    1.40047e+05    4.70565e+05   -2.76851e+04   -3.52618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92318e+04   -2.87065e+06    5.65026e+05   -2.30562e+06    5.52718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.07499e+02   -9.75204e+01    4.51581e-06


DD  step 57694999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       57695000   115390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36081e+03    2.37217e+04    1.65834e+04    1.46672e+03   -4.27928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35789e+03    1.41007e+05    4.73438e+05   -2.77315e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94052e+04   -2.87144e+06    5.66456e+05   -2.30498e+06    5.52788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.08195e+02    5.92296e+01    4.38549e-06


DD  step 57699999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       57700000   115400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42910e+03    2.38901e+04    1.66779e+04    1.43147e+03   -4.30941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27449e+03    1.40968e+05    4.72036e+05   -2.77052e+04   -3.52559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93030e+04   -2.86760e+06    5.64632e+05   -2.30297e+06    5.52853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.07801e+02    2.34853e+01    4.64304e-06


DD  step 57704999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       57705000   115410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41024e+03    2.42270e+04    1.65719e+04    1.50274e+03   -4.30168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38826e+03    1.40851e+05    4.72258e+05   -2.77427e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94213e+04   -2.87153e+06    5.65839e+05   -2.30569e+06    5.52928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.08362e+02    4.36770e+01    4.49493e-06


DD  step 57709999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       57710000   115420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20799e+03    2.37928e+04    1.67083e+04    1.38330e+03   -4.09266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41593e+03    1.40465e+05    4.74225e+05   -2.77165e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93462e+04   -2.87237e+06    5.65680e+05   -2.30669e+06    5.52995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.07969e+02    4.85906e+01    4.50778e-06


DD  step 57714999  vol min/aver 0.681  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       57715000   115430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76491e+03    2.34726e+04    1.67238e+04    1.44145e+03   -4.42121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20574e+03    1.40671e+05    4.74422e+05   -2.77043e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93733e+04   -2.87149e+06    5.67028e+05   -2.30446e+06    5.53056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.07787e+02    2.57897e+01    4.48191e-06


DD  step 57719999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       57720000   115440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25075e+03    2.41915e+04    1.64590e+04    1.37961e+03   -4.30335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44275e+03    1.40755e+05    4.72923e+05   -2.77250e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93366e+04   -2.87268e+06    5.65142e+05   -2.30754e+06    5.53125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.08098e+02    6.82956e+01    4.46579e-06


DD  step 57724999  vol min/aver 0.664  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       57725000   115450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55458e+03    2.41369e+04    1.66926e+04    1.42778e+03   -4.27848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28354e+03    1.40754e+05    4.74550e+05   -2.76680e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95847e+04   -2.87135e+06    5.65873e+05   -2.30548e+06    5.53195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.07243e+02   -2.93486e+01    4.47870e-06


DD  step 57729999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       57730000   115460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27972e+03    2.38710e+04    1.67363e+04    1.46836e+03   -4.44398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35244e+03    1.41157e+05    4.67884e+05   -2.76353e+04   -3.52468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94174e+04   -2.87059e+06    5.64038e+05   -2.30655e+06    5.53262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09180e+02   -2.06755e+02   -1.53390e+02    4.59991e-06


DD  step 57734999  vol min/aver 0.668  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       57735000   115470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52646e+03    2.34252e+04    1.63503e+04    1.38877e+03   -4.29373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32098e+03    1.40900e+05    4.71369e+05   -2.77296e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95545e+04   -2.87189e+06    5.65714e+05   -2.30618e+06    5.53324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.08166e+02   -3.88338e+01    4.52869e-06


DD  step 57739999  vol min/aver 0.653  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       57740000   115480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54920e+03    2.39224e+04    1.66025e+04    1.40478e+03   -4.21490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34361e+03    1.40886e+05    4.73521e+05   -2.77786e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93224e+04   -2.87174e+06    5.67771e+05   -2.30396e+06    5.53393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11227e+02   -2.08902e+02    6.24191e+01    4.53576e-06


DD  step 57744999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       57745000   115490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42255e+03    2.39466e+04    1.64899e+04    1.43401e+03   -4.23048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27353e+03    1.41025e+05    4.70471e+05   -2.76668e+04   -3.52607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95079e+04   -2.86939e+06    5.66368e+05   -2.30302e+06    5.53455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.07226e+02   -3.37200e+01    4.61424e-06


DD  step 57749999  vol min/aver 0.663  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       57750000   115500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30581e+03    2.38308e+04    1.64237e+04    1.49312e+03   -4.37046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25844e+03    1.41376e+05    4.71350e+05   -2.76942e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94989e+04   -2.87135e+06    5.65737e+05   -2.30561e+06    5.53526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.07636e+02   -2.40489e+01    4.42307e-06


DD  step 57754999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       57755000   115510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44560e+03    2.41013e+04    1.66273e+04    1.43381e+03   -4.17426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25020e+03    1.41288e+05    4.71602e+05   -2.76847e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96119e+04   -2.87146e+06    5.64867e+05   -2.30659e+06    5.53595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.07493e+02   -7.08457e+01    4.50227e-06


DD  step 57759999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       57760000   115520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49398e+03    2.38571e+04    1.65928e+04    1.35989e+03   -4.27312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29458e+03    1.41108e+05    4.71220e+05   -2.76925e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92039e+04   -2.87245e+06    5.67297e+05   -2.30515e+06    5.53655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10967e+02   -2.07609e+02   -5.06985e+01    4.67452e-06


DD  step 57764999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       57765000   115530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41460e+03    2.38708e+04    1.65643e+04    1.43614e+03   -4.26321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35477e+03    1.40959e+05    4.73544e+05   -2.77182e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92850e+04   -2.87040e+06    5.64698e+05   -2.30571e+06    5.53727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.07995e+02    6.76260e+01    4.56668e-06


DD  step 57769999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       57770000   115540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15906e+03    2.37814e+04    1.65194e+04    1.47414e+03   -4.37305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31675e+03    1.41695e+05    4.74226e+05   -2.77181e+04   -3.53318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96695e+04   -2.87243e+06    5.67529e+05   -2.30490e+06    5.53790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11094e+02   -2.07993e+02    4.78493e+01    4.37765e-06


DD  step 57774999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       57775000   115550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55274e+03    2.41086e+04    1.65824e+04    1.45620e+03   -4.22748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27280e+03    1.40856e+05    4.72262e+05   -2.77599e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94203e+04   -2.87210e+06    5.67703e+05   -2.30439e+06    5.53862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11189e+02   -2.08620e+02    1.04751e+01    4.55957e-06


DD  step 57779999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       57780000   115560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29015e+03    2.40053e+04    1.63577e+04    1.40965e+03   -4.19310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25127e+03    1.41081e+05    4.71510e+05   -2.77112e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95398e+04   -2.86933e+06    5.64692e+05   -2.30464e+06    5.53929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.07889e+02    5.42404e-01    4.69076e-06


DD  step 57784999  vol min/aver 0.653  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       57785000   115570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45442e+03    2.41543e+04    1.65113e+04    1.44386e+03   -4.28888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10922e+03    1.40871e+05    4.71231e+05   -2.76569e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97214e+04   -2.87002e+06    5.64288e+05   -2.30573e+06    5.54003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.07077e+02   -9.44928e+01    4.47953e-06

Writing checkpoint, step 57786250 at Tue Sep 12 02:31:54 2023



DD  step 57789999  vol min/aver 0.646  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       57790000   115580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60513e+03    2.39639e+04    1.62185e+04    1.40217e+03   -4.23736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35136e+03    1.40914e+05    4.75419e+05   -2.76750e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96275e+04   -2.87067e+06    5.67293e+05   -2.30337e+06    5.54063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10964e+02   -2.07349e+02    7.09864e+01    4.49654e-06


DD  step 57794999  vol min/aver 0.652  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       57795000   115590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50906e+03    2.41026e+04    1.65993e+04    1.50663e+03   -4.25890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30543e+03    1.41193e+05    4.73769e+05   -2.77574e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94972e+04   -2.87065e+06    5.64632e+05   -2.30602e+06    5.54135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.08582e+02    4.47820e+01    4.58273e-06


DD  step 57799999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       57800000   115600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97406e+03    2.42440e+04    1.65154e+04    1.35887e+03   -4.25492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08478e+03    1.40950e+05    4.72761e+05   -2.77507e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93824e+04   -2.87193e+06    5.65372e+05   -2.30656e+06    5.54201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.08483e+02   -3.48019e+01    4.48497e-06


DD  step 57804999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       57805000   115610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51400e+03    2.39249e+04    1.67793e+04    1.52902e+03   -4.36693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28346e+03    1.41343e+05    4.72589e+05   -2.77384e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94738e+04   -2.87202e+06    5.65627e+05   -2.30639e+06    5.54266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.08297e+02    8.02521e+00    4.53848e-06


DD  step 57809999  vol min/aver 0.646  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       57810000   115620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54634e+03    2.40185e+04    1.66584e+04    1.42847e+03   -4.22548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34791e+03    1.41029e+05    4.71756e+05   -2.76842e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94465e+04   -2.87029e+06    5.65169e+05   -2.30512e+06    5.54331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09800e+02   -2.07485e+02   -4.55737e+01    4.69502e-06


DD  step 57814999  vol min/aver 0.649  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       57815000   115630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36173e+03    2.37787e+04    1.65281e+04    1.43109e+03   -4.28070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49114e+03    1.41000e+05    4.70684e+05   -2.77059e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93369e+04   -2.87045e+06    5.67268e+05   -2.30318e+06    5.54397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10951e+02   -2.07810e+02   -2.41658e+01    4.61953e-06


DD  step 57819999  vol min/aver 0.657  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       57820000   115640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42307e+03    2.36155e+04    1.64437e+04    1.42692e+03   -4.22656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25983e+03    1.40728e+05    4.72195e+05   -2.77029e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93902e+04   -2.87384e+06    5.64765e+05   -2.30907e+06    5.54462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.07766e+02   -6.08843e+01    4.58431e-06


DD  step 57824999  vol min/aver 0.641  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       57825000   115650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47244e+03    2.43362e+04    1.64402e+04    1.46353e+03   -4.27849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21341e+03    1.41066e+05    4.72995e+05   -2.76727e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92949e+04   -2.86945e+06    5.67405e+05   -2.30205e+06    5.54535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11026e+02   -2.07314e+02    8.77153e+00    4.62035e-06


DD  step 57829999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       57830000   115660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83466e+03    2.36750e+04    1.65416e+04    1.43786e+03   -4.19887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22966e+03    1.41390e+05    4.74582e+05   -2.76860e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95219e+04   -2.87098e+06    5.68535e+05   -2.30245e+06    5.54601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.07513e+02    2.90480e+01    4.56132e-06


DD  step 57834999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       57835000   115670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59485e+03    2.37908e+04    1.63694e+04    1.32453e+03   -4.21822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21567e+03    1.41114e+05    4.76544e+05   -2.77098e+04   -3.53750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96591e+04   -2.87481e+06    5.64634e+05   -2.31018e+06    5.54670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.07869e+02    5.04625e+01    4.56453e-06


DD  step 57839999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       57840000   115680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57193e+03    2.38084e+04    1.66261e+04    1.48645e+03   -4.29476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18652e+03    1.41013e+05    4.74641e+05   -2.76948e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.87127e+06    5.67198e+05   -2.30407e+06    5.54738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.07644e+02    3.26933e+01    4.56733e-06


DD  step 57844999  vol min/aver 0.631  load imb.: force  1.8%  pme mesh/force 0.563
           Step           Time
       57845000   115690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50030e+03    2.43612e+04    1.63903e+04    1.37933e+03   -4.13165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29123e+03    1.41363e+05    4.74608e+05   -2.77107e+04   -3.53313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92396e+04   -2.87184e+06    5.67174e+05   -2.30466e+06    5.54802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10899e+02   -2.07883e+02    7.24309e+01    4.62973e-06


DD  step 57849999  vol min/aver 0.644  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       57850000   115700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59094e+03    2.36346e+04    1.65066e+04    1.46936e+03   -4.16250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38065e+03    1.41085e+05    4.73276e+05   -2.77410e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95022e+04   -2.87443e+06    5.65910e+05   -2.30852e+06    5.54873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.08337e+02   -1.30657e+01    4.58741e-06


DD  step 57854999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       57855000   115710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46697e+03    2.41500e+04    1.65570e+04    1.37374e+03   -4.14969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39615e+03    1.41302e+05    4.71980e+05   -2.77143e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94152e+04   -2.87043e+06    5.66522e+05   -2.30390e+06    5.54939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.07937e+02    1.14887e+01    4.42925e-06


DD  step 57859999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       57860000   115720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51151e+03    2.38226e+04    1.65312e+04    1.38936e+03   -4.18478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23271e+03    1.41394e+05    4.70089e+05   -2.77042e+04   -3.52621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93907e+04   -2.86974e+06    5.63360e+05   -2.30638e+06    5.55010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08809e+02   -2.07786e+02   -9.76443e+01    4.59204e-06


DD  step 57864999  vol min/aver 0.633  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       57865000   115730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60895e+03    2.38126e+04    1.64868e+04    1.57222e+03   -4.24749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18617e+03    1.41086e+05    4.67694e+05   -2.76868e+04   -3.52238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95835e+04   -2.86828e+06    5.62968e+05   -2.30531e+06    5.55075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08594e+02   -2.07525e+02   -1.42127e+02    4.52694e-06


DD  step 57869999  vol min/aver 0.642  load imb.: force  5.3%  pme mesh/force 0.622
           Step           Time
       57870000   115740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56729e+03    2.35839e+04    1.63368e+04    1.35496e+03   -4.33457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37783e+03    1.41676e+05    4.73283e+05   -2.77367e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94991e+04   -2.87253e+06    5.64194e+05   -2.30834e+06    5.55141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.08273e+02    3.88394e+01    4.57635e-06


DD  step 57874999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       57875000   115750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41312e+03    2.38508e+04    1.66084e+04    1.45991e+03   -4.24919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37675e+03    1.41734e+05    4.73662e+05   -2.77649e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92411e+04   -2.87193e+06    5.67103e+05   -2.30482e+06    5.55208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10860e+02   -2.08696e+02    6.14314e+01    4.71433e-06


DD  step 57879999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       57880000   115760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74559e+03    2.39258e+04    1.62817e+04    1.46979e+03   -4.17871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27666e+03    1.40944e+05    4.74117e+05   -2.76964e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93726e+04   -2.87136e+06    5.65840e+05   -2.30552e+06    5.55272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.07668e+02   -8.25607e-01    4.46853e-06


DD  step 57884999  vol min/aver 0.637  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       57885000   115770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26056e+03    2.39790e+04    1.66909e+04    1.44853e+03   -4.28032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42258e+03    1.41062e+05    4.73660e+05   -2.76977e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96485e+04   -2.87220e+06    5.64899e+05   -2.30730e+06    5.55342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.07688e+02    2.56503e+01    4.47965e-06


DD  step 57889999  vol min/aver 0.642  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       57890000   115780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25090e+03    2.37845e+04    1.66120e+04    1.38814e+03   -4.21548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25995e+03    1.41264e+05    4.75413e+05   -2.77073e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93437e+04   -2.87205e+06    5.67440e+05   -2.30461e+06    5.55406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11045e+02   -2.07832e+02    8.09704e+01    4.47954e-06


DD  step 57894999  vol min/aver 0.644  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       57895000   115790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32274e+03    2.33773e+04    1.68250e+04    1.42672e+03   -4.23795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37881e+03    1.41119e+05    4.69873e+05   -2.76959e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94826e+04   -2.87061e+06    5.64142e+05   -2.30647e+06    5.55472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09237e+02   -2.07660e+02   -8.06538e+01    4.51072e-06


DD  step 57899999  vol min/aver 0.643  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       57900000   115800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76430e+03    2.38329e+04    1.63612e+04    1.42022e+03   -4.23153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38115e+03    1.40916e+05    4.75472e+05   -2.77541e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96141e+04   -2.86911e+06    5.64970e+05   -2.30414e+06    5.55545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.08533e+02    8.97359e+01    4.57890e-06


DD  step 57904999  vol min/aver 0.646  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       57905000   115810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46996e+03    2.37820e+04    1.64744e+04    1.35510e+03   -4.36572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35047e+03    1.40770e+05    4.75926e+05   -2.77678e+04   -3.53573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94093e+04   -2.87432e+06    5.65979e+05   -2.30834e+06    5.55611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.08740e+02    4.93113e+01    4.64951e-06


DD  step 57909999  vol min/aver 0.645  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       57910000   115820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48663e+03    2.33956e+04    1.65124e+04    1.41559e+03   -4.33195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31720e+03    1.41489e+05    4.73478e+05   -2.77548e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92469e+04   -2.87365e+06    5.63078e+05   -2.31057e+06    5.55676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08654e+02   -2.08543e+02    1.75430e+01    4.51712e-06


DD  step 57914999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       57915000   115830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33785e+03    2.40198e+04    1.65455e+04    1.61906e+03   -4.39597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22611e+03    1.41022e+05    4.73336e+05   -2.77061e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94618e+04   -2.87067e+06    5.66880e+05   -2.30379e+06    5.55745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.07814e+02    1.03058e+01    4.51437e-06

Writing checkpoint, step 57916400 at Tue Sep 12 02:46:54 2023



DD  step 57919999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       57920000   115840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55274e+03    2.39670e+04    1.66430e+04    1.42341e+03   -4.29231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29483e+03    1.41197e+05    4.69978e+05   -2.76877e+04   -3.52552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95846e+04   -2.86886e+06    5.65888e+05   -2.30298e+06    5.55811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.07539e+02   -3.63837e+01    4.64617e-06


DD  step 57924999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       57925000   115850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34263e+03    2.41863e+04    1.64472e+04    1.42988e+03   -4.33178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29466e+03    1.40819e+05    4.72776e+05   -2.77365e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98046e+04   -2.87017e+06    5.68778e+05   -2.30139e+06    5.55879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11779e+02   -2.08269e+02    4.17261e+00    4.61759e-06


DD  step 57929999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       57930000   115860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44351e+03    2.38893e+04    1.65067e+04    1.43911e+03   -4.23340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22119e+03    1.41206e+05    4.71777e+05   -2.76931e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93773e+04   -2.87211e+06    5.66021e+05   -2.30609e+06    5.55945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.07618e+02   -7.54836e+01    4.53970e-06


DD  step 57934999  vol min/aver 0.645  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       57935000   115870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57521e+03    2.41913e+04    1.65886e+04    1.43648e+03   -4.21302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28145e+03    1.40973e+05    4.75216e+05   -2.77625e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93727e+04   -2.87208e+06    5.65084e+05   -2.30699e+06    5.56020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.08659e+02    8.55253e+01    4.56470e-06


DD  step 57939999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       57940000   115880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62309e+03    2.40221e+04    1.65870e+04    1.41479e+03   -4.34959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22472e+03    1.41414e+05    4.75258e+05   -2.77368e+04   -3.53386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95454e+04   -2.87185e+06    5.64086e+05   -2.30777e+06    5.56084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09206e+02   -2.08274e+02    3.23139e+01    4.56083e-06


DD  step 57944999  vol min/aver 0.631  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       57945000   115890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40100e+03    2.40068e+04    1.65686e+04    1.37499e+03   -4.29156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19801e+03    1.41004e+05    4.74008e+05   -2.77235e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95385e+04   -2.87194e+06    5.63960e+05   -2.30798e+06    5.56147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.08074e+02   -7.77075e+00    4.46293e-06


DD  step 57949999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       57950000   115900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56914e+03    2.41170e+04    1.66137e+04    1.42541e+03   -4.26086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23765e+03    1.40639e+05    4.73328e+05   -2.77175e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94765e+04   -2.87010e+06    5.67187e+05   -2.30291e+06    5.56213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10906e+02   -2.07984e+02    4.29843e+01    4.56263e-06


DD  step 57954999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       57955000   115910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45423e+03    2.37582e+04    1.64732e+04    1.38196e+03   -4.29768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32260e+03    1.41266e+05    4.71515e+05   -2.77206e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94159e+04   -2.87349e+06    5.63835e+05   -2.30965e+06    5.56282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09069e+02   -2.08031e+02   -1.93249e+01    4.62212e-06


DD  step 57959999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       57960000   115920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55699e+03    2.41977e+04    1.64590e+04    1.29550e+03   -4.19838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14569e+03    1.41104e+05    4.74581e+05   -2.76968e+04   -3.53421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93901e+04   -2.87337e+06    5.65253e+05   -2.30812e+06    5.56350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.07675e+02    3.77952e+01    4.40058e-06


DD  step 57964999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       57965000   115930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59092e+03    2.36320e+04    1.67060e+04    1.40612e+03   -4.25307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33490e+03    1.41136e+05    4.73858e+05   -2.77264e+04   -3.53384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94173e+04   -2.87374e+06    5.65490e+05   -2.30825e+06    5.56420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.08118e+02    3.84740e+00    4.54782e-06


DD  step 57969999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       57970000   115940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45124e+03    2.42696e+04    1.65367e+04    1.44407e+03   -4.22970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24410e+03    1.40595e+05    4.72252e+05   -2.77196e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94656e+04   -2.87233e+06    5.67003e+05   -2.30532e+06    5.56482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.08016e+02   -4.30705e+01    4.57884e-06


DD  step 57974999  vol min/aver 0.664  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       57975000   115950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68689e+03    2.42233e+04    1.67133e+04    1.37339e+03   -4.18500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15856e+03    1.40849e+05    4.71582e+05   -2.77103e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95681e+04   -2.86764e+06    5.66603e+05   -2.30104e+06    5.56551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.07877e+02   -3.06149e+01    4.51375e-06


DD  step 57979999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       57980000   115960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34944e+03    2.39520e+04    1.68182e+04    1.44249e+03   -4.15249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14160e+03    1.40633e+05    4.73613e+05   -2.77091e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95985e+04   -2.86991e+06    5.63583e+05   -2.30633e+06    5.56616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08931e+02   -2.07859e+02    1.41702e+01    4.52202e-06


DD  step 57984999  vol min/aver 0.643  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       57985000   115970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69874e+03    2.38890e+04    1.67023e+04    1.54325e+03   -4.27019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37937e+03    1.40840e+05    4.71291e+05   -2.76835e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98398e+04   -2.87031e+06    5.65090e+05   -2.30522e+06    5.56678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.07475e+02   -6.01900e+01    4.48391e-06


DD  step 57989999  vol min/aver 0.631  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       57990000   115980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55515e+03    2.39976e+04    1.66376e+04    1.42387e+03   -4.15856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29979e+03    1.40571e+05    4.73095e+05   -2.76291e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95318e+04   -2.86883e+06    5.65529e+05   -2.30330e+06    5.56747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.06662e+02   -1.90221e+00    4.56029e-06


DD  step 57994999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       57995000   115990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40576e+03    2.40791e+04    1.66560e+04    1.41457e+03   -4.10929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29859e+03    1.40615e+05    4.73773e+05   -2.77011e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94838e+04   -2.86800e+06    5.65836e+05   -2.30216e+06    5.56818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.07739e+02    6.04042e+01    4.51244e-06


DD  step 57999999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       58000000   116000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62193e+03    2.40942e+04    1.64977e+04    1.48139e+03   -4.33207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26648e+03    1.41330e+05    4.75703e+05   -2.77155e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96116e+04   -2.86905e+06    5.66018e+05   -2.30303e+06    5.56885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.07955e+02    1.02937e+02    4.59436e-06


DD  step 58004999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       58005000   116010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66104e+03    2.39015e+04    1.65807e+04    1.34164e+03   -4.34715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17837e+03    1.41067e+05    4.74616e+05   -2.77166e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93979e+04   -2.87064e+06    5.62010e+05   -2.30863e+06    5.56950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08069e+02   -2.07971e+02    1.60758e+01    4.48639e-06


DD  step 58009999  vol min/aver 0.656  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       58010000   116020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39999e+03    2.33573e+04    1.66439e+04    1.43845e+03   -4.28371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29144e+03    1.41217e+05    4.75963e+05   -2.77214e+04   -3.53548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92192e+04   -2.87395e+06    5.65433e+05   -2.30852e+06    5.57009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.08044e+02    8.26081e+01    4.51827e-06


DD  step 58014999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       58015000   116030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31693e+03    2.39008e+04    1.67274e+04    1.42807e+03   -4.27295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37150e+03    1.40813e+05    4.74382e+05   -2.77481e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96070e+04   -2.87264e+06    5.66628e+05   -2.30601e+06    5.57078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10600e+02   -2.08443e+02    7.59426e+01    4.47306e-06


DD  step 58019999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       58020000   116040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17565e+03    2.35874e+04    1.68597e+04    1.39654e+03   -4.34812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31725e+03    1.40807e+05    4.73304e+05   -2.77050e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93915e+04   -2.87464e+06    5.63940e+05   -2.31070e+06    5.57139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09127e+02   -2.07798e+02   -4.41237e+01    4.52927e-06


DD  step 58024999  vol min/aver 0.654  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       58025000   116050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20414e+03    2.36468e+04    1.65235e+04    1.42244e+03   -4.23293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37556e+03    1.40453e+05    4.71670e+05   -2.77031e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95013e+04   -2.87463e+06    5.63446e+05   -2.31118e+06    5.57208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08856e+02   -2.07768e+02   -1.36010e+01    4.55533e-06


DD  step 58029999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       58030000   116060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53821e+03    2.39775e+04    1.62834e+04    1.39235e+03   -4.29389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18426e+03    1.40767e+05    4.73749e+05   -2.76950e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96505e+04   -2.87300e+06    5.67590e+05   -2.30541e+06    5.57274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11127e+02   -2.07647e+02   -4.25186e+01    4.57657e-06


DD  step 58034999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       58035000   116070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32033e+03    2.38202e+04    1.64874e+04    1.41529e+03   -4.29338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23908e+03    1.40585e+05    4.73586e+05   -2.77349e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95536e+04   -2.87220e+06    5.66223e+05   -2.30598e+06    5.57341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10378e+02   -2.08245e+02    3.31043e+01    4.52480e-06


DD  step 58039999  vol min/aver 0.665  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       58040000   116080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43080e+03    2.40359e+04    1.66300e+04    1.32180e+03   -4.38715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39561e+03    1.40502e+05    4.74304e+05   -2.77286e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94905e+04   -2.87069e+06    5.63336e+05   -2.30736e+06    5.57411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08796e+02   -2.08151e+02    5.04599e+01    4.67606e-06


DD  step 58044999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       58045000   116090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48835e+03    2.37265e+04    1.66555e+04    1.47195e+03   -4.31712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29652e+03    1.41109e+05    4.72397e+05   -2.77212e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92864e+04   -2.87170e+06    5.64804e+05   -2.30690e+06    5.57478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.08040e+02   -4.83131e+01    4.57673e-06

Writing checkpoint, step 58046250 at Tue Sep 12 03:01:54 2023



DD  step 58049999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       58050000   116100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55027e+03    2.39383e+04    1.64995e+04    1.45745e+03   -4.29293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25460e+03    1.40614e+05    4.74642e+05   -2.77157e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96629e+04   -2.87152e+06    5.64952e+05   -2.30657e+06    5.57538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.07958e+02    2.87069e+01    4.58677e-06


DD  step 58054999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       58055000   116110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76648e+03    2.37647e+04    1.67511e+04    1.39281e+03   -4.39916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18876e+03    1.40724e+05    4.72501e+05   -2.76545e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93618e+04   -2.87066e+06    5.64919e+05   -2.30575e+06    5.57599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.07042e+02   -4.40820e+01    4.49081e-06


DD  step 58059999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       58060000   116120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45563e+03    2.37222e+04    1.65165e+04    1.39871e+03   -4.28086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20280e+03    1.41288e+05    4.71165e+05   -2.76929e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94787e+04   -2.87159e+06    5.64050e+05   -2.30754e+06    5.57665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09187e+02   -2.07615e+02   -7.94636e+01    4.53245e-06


DD  step 58064999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       58065000   116130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48679e+03    2.38688e+04    1.67081e+04    1.41383e+03   -4.32128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35305e+03    1.40717e+05    4.74006e+05   -2.76868e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.86877e+06    5.65458e+05   -2.30331e+06    5.57736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.07525e+02    6.09669e+01    4.43606e-06


DD  step 58069999  vol min/aver 0.654  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       58070000   116140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68228e+03    2.40013e+04    1.66673e+04    1.38435e+03   -4.29908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22156e+03    1.40913e+05    4.72357e+05   -2.77382e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94775e+04   -2.87009e+06    5.67436e+05   -2.30266e+06    5.57800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11043e+02   -2.08295e+02   -2.77588e-01    4.55719e-06


DD  step 58074999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       58075000   116150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44521e+03    2.39204e+04    1.64397e+04    1.36918e+03   -4.27756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22545e+03    1.40920e+05    4.72165e+05   -2.77017e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94387e+04   -2.87101e+06    5.65312e+05   -2.30570e+06    5.57861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09879e+02   -2.07747e+02    1.14383e+01    4.61165e-06


DD  step 58079999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       58080000   116160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52514e+03    2.36102e+04    1.65086e+04    1.43545e+03   -4.13989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27034e+03    1.41280e+05    4.73700e+05   -2.76973e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96513e+04   -2.87235e+06    5.65598e+05   -2.30676e+06    5.57932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.07682e+02    2.45173e+01    4.42680e-06


DD  step 58084999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       58085000   116170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39106e+03    2.39414e+04    1.66786e+04    1.47853e+03   -4.17083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33375e+03    1.41022e+05    4.74104e+05   -2.77703e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92439e+04   -2.87055e+06    5.65226e+05   -2.30533e+06    5.58000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.08776e+02    6.49386e+01    4.51881e-06


DD  step 58089999  vol min/aver 0.638  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       58090000   116180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42872e+03    2.38409e+04    1.66303e+04    1.41163e+03   -4.13410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34221e+03    1.40781e+05    4.74447e+05   -2.77434e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93912e+04   -2.87193e+06    5.62480e+05   -2.30945e+06    5.58070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08326e+02   -2.08373e+02    3.38998e+01    4.51289e-06


DD  step 58094999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       58095000   116190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41376e+03    2.36753e+04    1.65102e+04    1.45257e+03   -4.15587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24969e+03    1.40937e+05    4.74332e+05   -2.77056e+04   -3.53452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93210e+04   -2.87450e+06    5.65464e+05   -2.30903e+06    5.58128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.07806e+02   -2.74794e+01    4.46964e-06


DD  step 58099999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       58100000   116200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66269e+03    2.37816e+04    1.66321e+04    1.47920e+03   -4.30041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13525e+03    1.41057e+05    4.74397e+05   -2.76449e+04   -3.53456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95842e+04   -2.87377e+06    5.64358e+05   -2.30941e+06    5.58200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.06897e+02   -4.82690e+01    4.55583e-06


DD  step 58104999  vol min/aver 0.647  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       58105000   116210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46316e+03    2.38703e+04    1.66932e+04    1.36592e+03   -4.23144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25728e+03    1.41099e+05    4.72087e+05   -2.77240e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94054e+04   -2.87207e+06    5.67286e+05   -2.30478e+06    5.58262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.08082e+02    9.56319e+00    4.48823e-06


DD  step 58109999  vol min/aver 0.620  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       58110000   116220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26504e+03    2.44065e+04    1.66188e+04    1.31507e+03   -4.21911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.50172e+03    1.41236e+05    4.74855e+05   -2.77040e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94951e+04   -2.87078e+06    5.66428e+05   -2.30435e+06    5.58330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.07782e+02    9.85260e+01    4.61498e-06


DD  step 58114999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       58115000   116230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74960e+03    2.39292e+04    1.66750e+04    1.32530e+03   -4.27239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34836e+03    1.40940e+05    4.73366e+05   -2.77455e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95057e+04   -2.87129e+06    5.66806e+05   -2.30449e+06    5.58399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.08404e+02    5.88389e+01    4.43486e-06


DD  step 58119999  vol min/aver 0.660  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       58120000   116240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21443e+03    2.35050e+04    1.66126e+04    1.47019e+03   -4.18107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34195e+03    1.41271e+05    4.67792e+05   -2.76735e+04   -3.52395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94972e+04   -2.87010e+06    5.63085e+05   -2.30701e+06    5.58462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08658e+02   -2.07325e+02   -1.43738e+02    4.51998e-06


DD  step 58124999  vol min/aver 0.638  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       58125000   116250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42454e+03    2.37987e+04    1.66001e+04    1.46490e+03   -4.13166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18397e+03    1.41267e+05    4.74808e+05   -2.76548e+04   -3.53207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95237e+04   -2.87079e+06    5.66124e+05   -2.30466e+06    5.58535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07045e+02    8.45178e+00    4.54449e-06


DD  step 58129999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       58130000   116260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70808e+03    2.39675e+04    1.64664e+04    1.35342e+03   -4.28538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25526e+03    1.40947e+05    4.75060e+05   -2.76911e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94343e+04   -2.87128e+06    5.65113e+05   -2.30616e+06    5.58602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.07589e+02    3.44893e+01    4.50364e-06


DD  step 58134999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       58135000   116270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52329e+03    2.44311e+04    1.69938e+04    1.44014e+03   -4.39080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24111e+03    1.41176e+05    4.73821e+05   -2.76833e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96788e+04   -2.86858e+06    5.65906e+05   -2.30268e+06    5.58667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.07472e+02    5.61086e+01    4.45687e-06


DD  step 58139999  vol min/aver 0.662  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       58140000   116280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64135e+03    2.37226e+04    1.66843e+04    1.41288e+03   -4.28929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16401e+03    1.41859e+05    4.74684e+05   -2.76798e+04   -3.53257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95642e+04   -2.87081e+06    5.64681e+05   -2.30613e+06    5.58735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.07420e+02   -2.55200e+00    4.55919e-06


DD  step 58144999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       58145000   116290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55642e+03    2.38146e+04    1.66286e+04    1.33752e+03   -4.33469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15983e+03    1.41382e+05    4.71955e+05   -2.77672e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92276e+04   -2.87091e+06    5.66183e+05   -2.30473e+06    5.58796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.08731e+02   -4.98515e+00    4.48240e-06


DD  step 58149999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       58150000   116300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65298e+03    2.36711e+04    1.65799e+04    1.47390e+03   -4.22900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33956e+03    1.41823e+05    4.73086e+05   -2.77017e+04   -3.53333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97437e+04   -2.87289e+06    5.68727e+05   -2.30417e+06    5.58867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11750e+02   -2.07748e+02    1.86527e+01    4.53021e-06


DD  step 58154999  vol min/aver 0.655  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       58155000   116310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38368e+03    2.44229e+04    1.67126e+04    1.53994e+03   -4.31061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20355e+03    1.41072e+05    4.72013e+05   -2.77076e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95258e+04   -2.87327e+06    5.66174e+05   -2.30710e+06    5.58939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.07835e+02   -5.69800e+01    4.58101e-06


DD  step 58159999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       58160000   116320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57900e+03    2.40362e+04    1.65014e+04    1.43245e+03   -4.43128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28936e+03    1.41345e+05    4.72976e+05   -2.77664e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92041e+04   -2.87254e+06    5.65178e+05   -2.30737e+06    5.59005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.08718e+02    7.35172e+00    4.40944e-06


DD  step 58164999  vol min/aver 0.664  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       58165000   116330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42135e+03    2.40960e+04    1.65583e+04    1.53758e+03   -4.34692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29308e+03    1.41073e+05    4.73432e+05   -2.76751e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95570e+04   -2.86959e+06    5.66739e+05   -2.30285e+06    5.59070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.07349e+02    1.91182e+01    4.55952e-06


DD  step 58169999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       58170000   116340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50506e+03    2.42170e+04    1.65385e+04    1.29377e+03   -4.27962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12850e+03    1.41034e+05    4.74893e+05   -2.77217e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93471e+04   -2.87206e+06    5.64722e+05   -2.30734e+06    5.59137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.08048e+02    1.47926e+01    4.40647e-06


DD  step 58174999  vol min/aver 0.652  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       58175000   116350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35901e+03    2.35488e+04    1.66636e+04    1.42411e+03   -4.29930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41413e+03    1.41074e+05    4.75152e+05   -2.77213e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94417e+04   -2.87154e+06    5.68318e+05   -2.30322e+06    5.59194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11527e+02   -2.08042e+02    1.10156e+02    4.39513e-06

Writing checkpoint, step 58176100 at Tue Sep 12 03:16:54 2023



DD  step 58179999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       58180000   116360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75175e+03    2.37876e+04    1.68097e+04    1.44776e+03   -4.26319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33975e+03    1.41309e+05    4.76550e+05   -2.77460e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95578e+04   -2.86891e+06    5.66734e+05   -2.30218e+06    5.59270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.08412e+02    1.56156e+02    4.51242e-06


DD  step 58184999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       58185000   116370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72094e+03    2.41943e+04    1.64636e+04    1.37594e+03   -4.33920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26582e+03    1.41502e+05    4.71665e+05   -2.76944e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96597e+04   -2.87019e+06    5.66104e+05   -2.30409e+06    5.59340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.07639e+02   -3.46255e+01    4.48407e-06


DD  step 58189999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       58190000   116380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67621e+03    2.36741e+04    1.68127e+04    1.51798e+03   -4.32201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16172e+03    1.40596e+05    4.72435e+05   -2.77202e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93342e+04   -2.87148e+06    5.62158e+05   -2.30932e+06    5.59406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08150e+02   -2.08026e+02   -3.26658e+01    4.37314e-06


DD  step 58194999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       58195000   116390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61021e+03    2.36393e+04    1.66206e+04    1.48291e+03   -4.19260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28005e+03    1.41367e+05    4.72967e+05   -2.76938e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87315e+06    5.62285e+05   -2.31086e+06    5.59468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08220e+02   -2.07630e+02   -3.22610e+01    4.46176e-06


DD  step 58199999  vol min/aver 0.666  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       58200000   116400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72736e+03    2.37640e+04    1.67569e+04    1.39396e+03   -4.35443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20010e+03    1.41143e+05    4.74203e+05   -2.77274e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94133e+04   -2.87070e+06    5.63100e+05   -2.30760e+06    5.59532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08666e+02   -2.08133e+02    4.21012e+01    4.57249e-06


DD  step 58204999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       58205000   116410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50277e+03    2.40952e+04    1.66853e+04    1.40867e+03   -4.22912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34922e+03    1.41126e+05    4.74031e+05   -2.77737e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96150e+04   -2.87358e+06    5.66646e+05   -2.30694e+06    5.59602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.08828e+02    5.78238e+01    4.48049e-06


DD  step 58209999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       58210000   116420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59202e+03    2.39682e+04    1.67869e+04    1.35805e+03   -4.37656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18985e+03    1.41013e+05    4.73274e+05   -2.77249e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94714e+04   -2.87019e+06    5.66696e+05   -2.30350e+06    5.59666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.08096e+02    1.40906e+00    4.42033e-06


DD  step 58214999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       58215000   116430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55095e+03    2.40365e+04    1.65161e+04    1.50097e+03   -4.33080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19351e+03    1.41081e+05    4.70979e+05   -2.77044e+04   -3.52905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96600e+04   -2.87157e+06    5.66162e+05   -2.30540e+06    5.59732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.07788e+02   -5.88549e+01    4.48027e-06


DD  step 58219999  vol min/aver 0.641  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       58220000   116440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62576e+03    2.38013e+04    1.67858e+04    1.49891e+03   -4.29916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30636e+03    1.41435e+05    4.75022e+05   -2.77271e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95216e+04   -2.86831e+06    5.66950e+05   -2.30136e+06    5.59799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.08129e+02    1.01877e+02    4.44321e-06


DD  step 58224999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       58225000   116450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41528e+03    2.37282e+04    1.66838e+04    1.41035e+03   -4.18458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.52371e+03    1.41872e+05    4.72877e+05   -2.77610e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91398e+04   -2.87288e+06    5.64133e+05   -2.30875e+06    5.59867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09233e+02   -2.08637e+02    3.92880e+01    4.33168e-06


DD  step 58229999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       58230000   116460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34755e+03    2.35303e+04    1.68539e+04    1.39574e+03   -4.23910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24848e+03    1.41557e+05    4.72480e+05   -2.77085e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95472e+04   -2.87075e+06    5.66726e+05   -2.30402e+06    5.59931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.07849e+02    1.37584e+01    4.44487e-06


DD  step 58234999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       58235000   116470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46291e+03    2.40050e+04    1.65751e+04    1.35252e+03   -4.28427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13949e+03    1.40860e+05    4.71136e+05   -2.77393e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94836e+04   -2.87255e+06    5.64612e+05   -2.30794e+06    5.59999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.08311e+02   -8.01137e+01    4.44735e-06


DD  step 58239999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       58240000   116480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82283e+03    2.42101e+04    1.66016e+04    1.41268e+03   -4.28196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27252e+03    1.40692e+05    4.73044e+05   -2.77054e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92396e+04   -2.87290e+06    5.65218e+05   -2.30768e+06    5.60072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.07803e+02   -3.46097e+01    4.42867e-06


DD  step 58244999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       58245000   116490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49564e+03    2.36826e+04    1.65963e+04    1.41561e+03   -4.30550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29678e+03    1.41058e+05    4.73866e+05   -2.77455e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.87286e+06    5.66234e+05   -2.30662e+06    5.60135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.08404e+02    3.33318e+01    4.48739e-06


DD  step 58249999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       58250000   116500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41403e+03    2.36582e+04    1.65372e+04    1.40292e+03   -4.30052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18924e+03    1.41539e+05    4.74648e+05   -2.76822e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93767e+04   -2.87337e+06    5.64966e+05   -2.30841e+06    5.60204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.07456e+02    2.93189e+01    4.52564e-06


DD  step 58254999  vol min/aver 0.654  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       58255000   116510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28316e+03    2.42249e+04    1.67550e+04    1.48665e+03   -4.32220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22638e+03    1.41199e+05    4.69890e+05   -2.77467e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94452e+04   -2.87016e+06    5.64636e+05   -2.30552e+06    5.60269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.08423e+02    3.04196e+00    4.62713e-06


DD  step 58259999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       58260000   116520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53724e+03    2.35418e+04    1.67424e+04    1.42696e+03   -4.24435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28762e+03    1.41431e+05    4.74183e+05   -2.77052e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94720e+04   -2.87277e+06    5.64917e+05   -2.30786e+06    5.60339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.07799e+02   -2.55665e+01    4.54388e-06


DD  step 58264999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       58265000   116530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33108e+03    2.39375e+04    1.66897e+04    1.39242e+03   -4.25802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34780e+03    1.41355e+05    4.72552e+05   -2.77541e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96151e+04   -2.87195e+06    5.64723e+05   -2.30723e+06    5.60404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.08533e+02    1.44345e+01    4.45982e-06


DD  step 58269999  vol min/aver 0.685  load imb.: force  4.1%  pme mesh/force 0.580
           Step           Time
       58270000   116540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60770e+03    2.38569e+04    1.66694e+04    1.40187e+03   -4.33492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15404e+03    1.41314e+05    4.73707e+05   -2.77375e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.86976e+06    5.64587e+05   -2.30517e+06    5.60472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09481e+02   -2.08285e+02    7.18103e+00    4.50925e-06


DD  step 58274999  vol min/aver 0.674  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       58275000   116550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30064e+03    2.40924e+04    1.68712e+04    1.47553e+03   -4.33692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25087e+03    1.41654e+05    4.69431e+05   -2.77025e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95647e+04   -2.87220e+06    5.65443e+05   -2.30675e+06    5.60540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07760e+02   -1.20904e+02    4.51246e-06


DD  step 58279999  vol min/aver 0.658  load imb.: force 10.0%  pme mesh/force 0.584
           Step           Time
       58280000   116560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75901e+03    2.40634e+04    1.65860e+04    1.41122e+03   -4.23332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10033e+03    1.41460e+05    4.69754e+05   -2.76680e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93460e+04   -2.87192e+06    5.64930e+05   -2.30699e+06    5.60612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.07244e+02   -1.23202e+02    4.47445e-06


DD  step 58284999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       58285000   116570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61061e+03    2.38565e+04    1.66231e+04    1.49482e+03   -4.26471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43074e+03    1.41264e+05    4.72382e+05   -2.77112e+04   -3.52593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93704e+04   -2.86688e+06    5.66998e+05   -2.29988e+06    5.60676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10803e+02   -2.07890e+02    4.30530e+01    4.63782e-06


DD  step 58289999  vol min/aver 0.675  load imb.: force  1.7%  pme mesh/force 0.567
           Step           Time
       58290000   116580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71018e+03    2.39738e+04    1.66987e+04    1.42651e+03   -4.36829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44988e+03    1.41011e+05    4.72473e+05   -2.76938e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94968e+04   -2.87261e+06    5.65389e+05   -2.30723e+06    5.60746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.07629e+02   -3.42230e+01    4.47064e-06


DD  step 58294999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       58295000   116590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62072e+03    2.39282e+04    1.66330e+04    1.29653e+03   -4.16268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35603e+03    1.40998e+05    4.73993e+05   -2.77268e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93409e+04   -2.87034e+06    5.66424e+05   -2.30392e+06    5.60811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.08123e+02    2.09021e+01    4.60956e-06


DD  step 58299999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       58300000   116600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47527e+03    2.38678e+04    1.65232e+04    1.36570e+03   -4.21620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28985e+03    1.41121e+05    4.76580e+05   -2.77224e+04   -3.53569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94766e+04   -2.87293e+06    5.62071e+05   -2.31086e+06    5.60882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08102e+02   -2.08058e+02    5.25693e+01    4.58549e-06


DD  step 58304999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       58305000   116610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68542e+03    2.38312e+04    1.67794e+04    1.36424e+03   -4.33761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22982e+03    1.41413e+05    4.69000e+05   -2.76393e+04   -3.52345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94497e+04   -2.86768e+06    5.67271e+05   -2.30041e+06    5.60944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10953e+02   -2.06814e+02   -1.58243e+02    4.54970e-06

Writing checkpoint, step 58305850 at Tue Sep 12 03:31:54 2023



DD  step 58309999  vol min/aver 0.653  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       58310000   116620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72124e+03    2.39511e+04    1.67261e+04    1.46262e+03   -4.31778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44459e+03    1.41089e+05    4.69982e+05   -2.76357e+04   -3.52513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95781e+04   -2.86812e+06    5.66861e+05   -2.30126e+06    5.61011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.06759e+02   -7.59632e+01    4.49340e-06


DD  step 58314999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       58315000   116630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39296e+03    2.41726e+04    1.68041e+04    1.43200e+03   -4.48309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14277e+03    1.40971e+05    4.70415e+05   -2.77185e+04   -3.52636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93729e+04   -2.86986e+06    5.64330e+05   -2.30553e+06    5.61082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.08000e+02   -6.00359e+01    4.63966e-06


DD  step 58319999  vol min/aver 0.637  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       58320000   116640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70311e+03    2.47442e+04    1.64568e+04    1.44516e+03   -4.22479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07024e+03    1.41013e+05    4.73475e+05   -2.77020e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97117e+04   -2.86828e+06    5.65823e+05   -2.30246e+06    5.61154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.07752e+02    7.50102e+00    4.39700e-06


DD  step 58324999  vol min/aver 0.647  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       58325000   116650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45219e+03    2.39484e+04    1.64570e+04    1.39883e+03   -4.24626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25692e+03    1.41028e+05    4.71273e+05   -2.77386e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93695e+04   -2.87035e+06    5.64550e+05   -2.30580e+06    5.61213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09461e+02   -2.08300e+02   -1.41907e+01    4.50401e-06


DD  step 58329999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       58330000   116660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53536e+03    2.37914e+04    1.66725e+04    1.45977e+03   -4.38071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33841e+03    1.40949e+05    4.74549e+05   -2.76825e+04   -3.53561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97082e+04   -2.87467e+06    5.65493e+05   -2.30918e+06    5.61279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.07460e+02    7.88242e+00    4.38974e-06


DD  step 58334999  vol min/aver 0.634  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       58335000   116670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45304e+03    2.43487e+04    1.65773e+04    1.43840e+03   -4.27744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39187e+03    1.41251e+05    4.73159e+05   -2.76712e+04   -3.52749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94571e+04   -2.86736e+06    5.67409e+05   -2.29995e+06    5.61347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11028e+02   -2.07291e+02    5.55200e+01    4.65237e-06


DD  step 58339999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       58340000   116680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18367e+03    2.40113e+04    1.67387e+04    1.43176e+03   -4.29610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26967e+03    1.41014e+05    4.77049e+05   -2.77381e+04   -3.53604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93403e+04   -2.87303e+06    5.65505e+05   -2.30753e+06    5.61412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.08293e+02    1.35776e+02    4.66086e-06


DD  step 58344999  vol min/aver 0.656  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       58345000   116690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58292e+03    2.44151e+04    1.65983e+04    1.53419e+03   -4.30029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22549e+03    1.40761e+05    4.75281e+05   -2.77211e+04   -3.53220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96055e+04   -2.87022e+06    5.67538e+05   -2.30268e+06    5.61477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11099e+02   -2.08039e+02    4.43204e+01    4.54655e-06


DD  step 58349999  vol min/aver 0.656  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       58350000   116700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81037e+03    2.37975e+04    1.68232e+04    1.43211e+03   -4.33916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19286e+03    1.40291e+05    4.75684e+05   -2.77617e+04   -3.53288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93657e+04   -2.87159e+06    5.66601e+05   -2.30499e+06    5.61538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.08648e+02    7.53000e+01    4.66313e-06


DD  step 58354999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       58355000   116710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28820e+03    2.39017e+04    1.68424e+04    1.40383e+03   -4.30262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24938e+03    1.41488e+05    4.73093e+05   -2.77168e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95641e+04   -2.86776e+06    5.66714e+05   -2.30104e+06    5.61605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.07974e+02    5.95182e+01    4.41718e-06


DD  step 58359999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       58360000   116720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33063e+03    2.36523e+04    1.64903e+04    1.37215e+03   -4.30994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39460e+03    1.41364e+05    4.71823e+05   -2.77473e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93288e+04   -2.87352e+06    5.62981e+05   -2.31053e+06    5.61675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08601e+02   -2.08431e+02    1.64440e+01    4.48786e-06


DD  step 58364999  vol min/aver 0.660  load imb.: force  5.0%  pme mesh/force 0.604
           Step           Time
       58365000   116730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54616e+03    2.42896e+04    1.65275e+04    1.44536e+03   -4.28302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27900e+03    1.40507e+05    4.69456e+05   -2.76895e+04   -3.52410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92943e+04   -2.86873e+06    5.67035e+05   -2.30169e+06    5.61743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.07564e+02   -2.53927e+01    4.56314e-06


DD  step 58369999  vol min/aver 0.614  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       58370000   116740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22652e+03    2.38174e+04    1.68545e+04    1.57196e+03   -4.37159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30382e+03    1.41403e+05    4.69890e+05   -2.76556e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95834e+04   -2.87226e+06    5.65319e+05   -2.30694e+06    5.61806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07058e+02   -1.11036e+02    4.50869e-06


DD  step 58374999  vol min/aver 0.655  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       58375000   116750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40473e+03    2.38185e+04    1.64707e+04    1.45909e+03   -4.36095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37352e+03    1.41217e+05    4.75214e+05   -2.77794e+04   -3.53628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.87499e+06    5.65472e+05   -2.30952e+06    5.61874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.08913e+02    1.13663e+02    4.35352e-06


DD  step 58379999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       58380000   116760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63031e+03    2.43785e+04    1.66273e+04    1.41397e+03   -4.36523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34064e+03    1.40878e+05    4.77070e+05   -2.77744e+04   -3.53499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95150e+04   -2.87128e+06    5.67390e+05   -2.30389e+06    5.61943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11018e+02   -2.08839e+02    1.18846e+02    4.58088e-06


DD  step 58384999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       58385000   116770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30494e+03    2.41065e+04    1.64499e+04    1.56133e+03   -4.27129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13592e+03    1.41295e+05    4.71366e+05   -2.77084e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95653e+04   -2.87364e+06    5.65571e+05   -2.30807e+06    5.62011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.07848e+02   -6.32012e+01    4.55219e-06


DD  step 58389999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       58390000   116780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44695e+03    2.34446e+04    1.66074e+04    1.48855e+03   -4.42932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23828e+03    1.41341e+05    4.71488e+05   -2.77214e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96431e+04   -2.87028e+06    5.64596e+05   -2.30569e+06    5.62076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.08043e+02   -1.81539e+01    4.50923e-06


DD  step 58394999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       58395000   116790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46725e+03    2.39696e+04    1.67426e+04    1.49462e+03   -4.33532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47085e+03    1.41048e+05    4.74043e+05   -2.77306e+04   -3.53333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92484e+04   -2.87291e+06    5.66599e+05   -2.30631e+06    5.62142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.08180e+02    2.50968e+01    4.48591e-06


DD  step 58399999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       58400000   116800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54468e+03    2.40129e+04    1.66416e+04    1.48630e+03   -4.22926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30073e+03    1.41281e+05    4.68168e+05   -2.77244e+04   -3.52499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96399e+04   -2.86986e+06    5.66274e+05   -2.30359e+06    5.62211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.08088e+02   -8.17442e+01    4.56002e-06


DD  step 58404999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       58405000   116810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49166e+03    2.43349e+04    1.65790e+04    1.38189e+03   -4.22135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30568e+03    1.41009e+05    4.72546e+05   -2.77440e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95661e+04   -2.86918e+06    5.67145e+05   -2.30203e+06    5.62272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.08382e+02    5.15354e+01    4.65736e-06


DD  step 58409999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       58410000   116820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34169e+03    2.41481e+04    1.66391e+04    1.50592e+03   -4.15856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37847e+03    1.41126e+05    4.72775e+05   -2.77131e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96998e+04   -2.87032e+06    5.65376e+05   -2.30494e+06    5.62347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.07919e+02    3.79200e+01    4.47266e-06


DD  step 58414999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       58415000   116830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49416e+03    2.36496e+04    1.67257e+04    1.45562e+03   -4.26551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26390e+03    1.41352e+05    4.69815e+05   -2.77389e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93929e+04   -2.87246e+06    5.64763e+05   -2.30769e+06    5.62405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.08305e+02   -8.65892e+01    4.44814e-06


DD  step 58419999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       58420000   116840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47062e+03    2.40557e+04    1.66827e+04    1.30203e+03   -4.35473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41440e+03    1.40524e+05    4.72253e+05   -2.77466e+04   -3.53169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93032e+04   -2.87379e+06    5.66657e+05   -2.30713e+06    5.62473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.08420e+02   -4.33598e+01    4.59425e-06


DD  step 58424999  vol min/aver 0.644  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       58425000   116850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47746e+03    2.36417e+04    1.67413e+04    1.48719e+03   -4.26279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40478e+03    1.40985e+05    4.71112e+05   -2.76780e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94812e+04   -2.87063e+06    5.65018e+05   -2.30561e+06    5.62536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.07393e+02   -3.89742e+01    4.53390e-06


DD  step 58429999  vol min/aver 0.655  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       58430000   116860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53944e+03    2.38588e+04    1.65467e+04    1.39614e+03   -4.20310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19916e+03    1.40773e+05    4.72729e+05   -2.77233e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94236e+04   -2.87223e+06    5.62780e+05   -2.30945e+06    5.62609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08491e+02   -2.08071e+02   -4.08966e+01    4.59154e-06


DD  step 58434999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       58435000   116870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53011e+03    2.43365e+04    1.64681e+04    1.43789e+03   -4.31762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29416e+03    1.41028e+05    4.73080e+05   -2.76997e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94156e+04   -2.87010e+06    5.63715e+05   -2.30638e+06    5.62676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09003e+02   -2.07717e+02   -9.68317e+00    4.45790e-06

Writing checkpoint, step 58435750 at Tue Sep 12 03:46:54 2023



DD  step 58439999  vol min/aver 0.635  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       58440000   116880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32958e+03    2.36164e+04    1.66963e+04    1.39155e+03   -4.28574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49763e+03    1.41372e+05    4.70015e+05   -2.77278e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93170e+04   -2.87157e+06    5.66384e+05   -2.30518e+06    5.62733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.08139e+02   -4.90249e+01    4.43781e-06


DD  step 58444999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       58445000   116890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69553e+03    2.40281e+04    1.65579e+04    1.38898e+03   -4.27212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43108e+03    1.41164e+05    4.72866e+05   -2.77261e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93907e+04   -2.86706e+06    5.65142e+05   -2.30192e+06    5.62806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.08113e+02    4.70799e+01    4.46556e-06


DD  step 58449999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       58450000   116900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29255e+03    2.39847e+04    1.66305e+04    1.38100e+03   -4.23780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18355e+03    1.41063e+05    4.69523e+05   -2.77197e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95045e+04   -2.87233e+06    5.63110e+05   -2.30922e+06    5.62876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08672e+02   -2.08017e+02   -8.80190e+01    4.51978e-06


DD  step 58454999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       58455000   116910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63801e+03    2.40207e+04    1.66766e+04    1.43990e+03   -4.21074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41914e+03    1.40716e+05    4.73653e+05   -2.77128e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93071e+04   -2.87036e+06    5.64755e+05   -2.30561e+06    5.62937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.07914e+02    2.43662e+01    4.66543e-06


DD  step 58459999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       58460000   116920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53214e+03    2.41585e+04    1.63694e+04    1.37243e+03   -4.25050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28424e+03    1.41213e+05    4.70541e+05   -2.76303e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97065e+04   -2.86854e+06    5.65150e+05   -2.30339e+06    5.63008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.06680e+02   -8.86556e+01    4.47287e-06


DD  step 58464999  vol min/aver 0.661  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       58465000   116930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57943e+03    2.45066e+04    1.66746e+04    1.49760e+03   -4.18631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22299e+03    1.40461e+05    4.74143e+05   -2.77135e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94921e+04   -2.87057e+06    5.65033e+05   -2.30554e+06    5.63074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.07924e+02    6.16593e+01    4.49511e-06


DD  step 58469999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       58470000   116940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58665e+03    2.41722e+04    1.64955e+04    1.41071e+03   -4.19427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13225e+03    1.41736e+05    4.72075e+05   -2.77183e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95193e+04   -2.86890e+06    5.65541e+05   -2.30336e+06    5.63139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.07997e+02   -2.34516e+01    4.51389e-06


DD  step 58474999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       58475000   116950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43032e+03    2.41131e+04    1.66493e+04    1.47187e+03   -4.22699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23558e+03    1.41478e+05    4.67974e+05   -2.77126e+04   -3.52350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94435e+04   -2.86865e+06    5.65513e+05   -2.30313e+06    5.63208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.07911e+02   -1.04178e+02    4.39961e-06


DD  step 58479999  vol min/aver 0.641  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       58480000   116960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32861e+03    2.38271e+04    1.66784e+04    1.48498e+03   -4.27433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38641e+03    1.41493e+05    4.72639e+05   -2.77340e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91614e+04   -2.87198e+06    5.67996e+05   -2.30398e+06    5.63275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11350e+02   -2.08232e+02    4.18915e+01    4.51113e-06


DD  step 58484999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       58485000   116970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41697e+03    2.37938e+04    1.63807e+04    1.50566e+03   -4.28168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35104e+03    1.41293e+05    4.73777e+05   -2.77165e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93983e+04   -2.87173e+06    5.65220e+05   -2.30651e+06    5.63344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.07970e+02    4.25017e+01    4.48682e-06


DD  step 58489999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       58490000   116980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43740e+03    2.39332e+04    1.65920e+04    1.43523e+03   -4.23509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29689e+03    1.41341e+05    4.75578e+05   -2.77128e+04   -3.53602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95878e+04   -2.87377e+06    5.64851e+05   -2.30892e+06    5.63418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.07914e+02    5.64826e+01    4.43597e-06


DD  step 58494999  vol min/aver 0.656  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       58495000   116990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57075e+03    2.40964e+04    1.65467e+04    1.40883e+03   -4.27334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33710e+03    1.41040e+05    4.73079e+05   -2.77047e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93201e+04   -2.86847e+06    5.65012e+05   -2.30346e+06    5.63478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.07792e+02    3.77604e+01    4.62566e-06


DD  step 58499999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       58500000   117000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46558e+03    2.34300e+04    1.67739e+04    1.49137e+03   -4.19350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32962e+03    1.41486e+05    4.73303e+05   -2.76896e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93941e+04   -2.86980e+06    5.65524e+05   -2.30428e+06    5.63542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.07566e+02    4.46041e+01    4.42242e-06


DD  step 58504999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       58505000   117010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42731e+03    2.37833e+04    1.67067e+04    1.44308e+03   -4.27910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23891e+03    1.40947e+05    4.71617e+05   -2.76893e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94618e+04   -2.86985e+06    5.63716e+05   -2.30613e+06    5.63608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09004e+02   -2.07562e+02   -2.55556e+01    4.53994e-06


DD  step 58509999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       58510000   117020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37334e+03    2.39493e+04    1.65159e+04    1.53128e+03   -4.28170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16730e+03    1.41440e+05    4.70940e+05   -2.76825e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94017e+04   -2.86973e+06    5.65407e+05   -2.30433e+06    5.63676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.07460e+02   -8.88393e+01    4.63164e-06


DD  step 58514999  vol min/aver 0.671  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       58515000   117030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54121e+03    2.37759e+04    1.63950e+04    1.40204e+03   -4.19336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36357e+03    1.41337e+05    4.72955e+05   -2.76635e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94433e+04   -2.86974e+06    5.64928e+05   -2.30482e+06    5.63747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.07176e+02    2.93010e+00    4.43735e-06


DD  step 58519999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       58520000   117040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65871e+03    2.36344e+04    1.65449e+04    1.50024e+03   -4.23271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37034e+03    1.42172e+05    4.71031e+05   -2.76774e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94131e+04   -2.86968e+06    5.64672e+05   -2.30501e+06    5.63810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.07384e+02   -4.85611e+01    4.51616e-06


DD  step 58524999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       58525000   117050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50733e+03    2.39368e+04    1.65527e+04    1.48807e+03   -4.16744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31719e+03    1.41721e+05    4.72043e+05   -2.77058e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94818e+04   -2.87000e+06    5.65039e+05   -2.30496e+06    5.63881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.07810e+02   -1.94090e+01    4.43103e-06


DD  step 58529999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       58530000   117060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75439e+03    2.39404e+04    1.66043e+04    1.52462e+03   -4.23418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18562e+03    1.41380e+05    4.69067e+05   -2.76980e+04   -3.52219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93956e+04   -2.86627e+06    5.66808e+05   -2.29946e+06    5.63939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.07692e+02   -7.87099e+01    4.46489e-06


DD  step 58534999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       58535000   117070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52628e+03    2.35435e+04    1.64645e+04    1.39114e+03   -4.19011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36242e+03    1.41490e+05    4.76490e+05   -2.77416e+04   -3.53396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93728e+04   -2.87125e+06    5.66413e+05   -2.30484e+06    5.64008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.08346e+02    1.04740e+02    4.45771e-06


DD  step 58539999  vol min/aver 0.651  load imb.: force  6.4%  pme mesh/force 0.601
           Step           Time
       58540000   117080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69905e+03    2.39650e+04    1.65727e+04    1.46468e+03   -4.34549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32744e+03    1.41388e+05    4.74357e+05   -2.76203e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93311e+04   -2.87209e+06    5.66499e+05   -2.30559e+06    5.64072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.06531e+02    1.03026e+01    4.56851e-06


DD  step 58544999  vol min/aver 0.645  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       58545000   117090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52547e+03    2.36583e+04    1.65749e+04    1.47277e+03   -4.26454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24705e+03    1.41607e+05    4.71603e+05   -2.77095e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93559e+04   -2.87136e+06    5.64948e+05   -2.30641e+06    5.64137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07864e+02   -3.57534e+01    4.66982e-06


DD  step 58549999  vol min/aver 0.697  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       58550000   117100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57683e+03    2.38052e+04    1.66401e+04    1.45479e+03   -4.24056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23644e+03    1.41671e+05    4.70548e+05   -2.77370e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93423e+04   -2.86980e+06    5.67199e+05   -2.30260e+06    5.64204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.08277e+02   -4.77732e+01    4.53089e-06


DD  step 58554999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.556
           Step           Time
       58555000   117110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46109e+03    2.37503e+04    1.65186e+04    1.41538e+03   -4.27332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33867e+03    1.41903e+05    4.69036e+05   -2.77324e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95323e+04   -2.86937e+06    5.65056e+05   -2.30432e+06    5.64272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.08208e+02   -3.91642e+01    4.48198e-06


DD  step 58559999  vol min/aver 0.655  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       58560000   117120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50418e+03    2.38987e+04    1.66498e+04    1.47490e+03   -4.25890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35888e+03    1.41031e+05    4.70795e+05   -2.77053e+04   -3.52693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94145e+04   -2.86977e+06    5.68510e+05   -2.30126e+06    5.64337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11631e+02   -2.07802e+02    5.30620e+00    4.52307e-06


DD  step 58564999  vol min/aver 0.650  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       58565000   117130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31480e+03    2.42368e+04    1.64761e+04    1.47125e+03   -4.23828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38847e+03    1.41613e+05    4.73232e+05   -2.76916e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95659e+04   -2.87192e+06    5.65078e+05   -2.30684e+06    5.64411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.07597e+02    1.69749e+01    4.53172e-06

Writing checkpoint, step 58565600 at Tue Sep 12 04:01:54 2023



DD  step 58569999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       58570000   117140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65686e+03    2.40808e+04    1.66782e+04    1.46774e+03   -4.29548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08713e+03    1.41136e+05    4.73587e+05   -2.76751e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94643e+04   -2.87062e+06    5.66157e+05   -2.30446e+06    5.64473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.07349e+02   -3.37905e+01    4.54867e-06


DD  step 58574999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       58575000   117150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68684e+03    2.38042e+04    1.65022e+04    1.37972e+03   -4.14635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20003e+03    1.41225e+05    4.68975e+05   -2.77360e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95444e+04   -2.87075e+06    5.64802e+05   -2.30595e+06    5.64538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.08262e+02   -6.13131e+01    4.48364e-06


DD  step 58579999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       58580000   117160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61426e+03    2.39933e+04    1.66072e+04    1.44549e+03   -4.28544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31261e+03    1.41162e+05    4.76024e+05   -2.77767e+04   -3.53649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94767e+04   -2.87392e+06    5.66187e+05   -2.30773e+06    5.64610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.08872e+02    8.14121e+01    4.44391e-06


DD  step 58584999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       58585000   117170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30421e+03    2.40640e+04    1.67771e+04    1.39405e+03   -4.32056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13976e+03    1.41644e+05    4.70993e+05   -2.77085e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96187e+04   -2.87143e+06    5.65209e+05   -2.30622e+06    5.64674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.07850e+02   -6.76591e+01    4.62999e-06


DD  step 58589999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       58590000   117180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17945e+03    2.36149e+04    1.66520e+04    1.41161e+03   -4.13720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32926e+03    1.41297e+05    4.72646e+05   -2.77361e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93178e+04   -2.87189e+06    5.63878e+05   -2.30801e+06    5.64737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09093e+02   -2.08263e+02    2.11713e+01    4.46658e-06


DD  step 58594999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       58595000   117190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40953e+03    2.41536e+04    1.68451e+04    1.43697e+03   -4.19660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31279e+03    1.41678e+05    4.74037e+05   -2.77237e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96116e+04   -2.86923e+06    5.67427e+05   -2.30180e+06    5.64810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11038e+02   -2.08077e+02    5.33067e+01    4.75843e-06


DD  step 58599999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       58600000   117200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34257e+03    2.40163e+04    1.68360e+04    1.42562e+03   -4.28717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20781e+03    1.41911e+05    4.73266e+05   -2.76846e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94023e+04   -2.87261e+06    5.66238e+05   -2.30637e+06    5.64874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.07491e+02   -4.09492e+01    4.64321e-06


DD  step 58604999  vol min/aver 0.678  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       58605000   117210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68407e+03    2.37084e+04    1.66590e+04    1.38868e+03   -4.22461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20860e+03    1.41990e+05    4.73967e+05   -2.77944e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94407e+04   -2.87194e+06    5.68071e+05   -2.30387e+06    5.64943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.09139e+02    6.02389e+01    4.54015e-06


DD  step 58609999  vol min/aver 0.679  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       58610000   117220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52758e+03    2.41742e+04    1.68441e+04    1.44330e+03   -4.32094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23969e+03    1.41291e+05    4.72493e+05   -2.77294e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93890e+04   -2.86976e+06    5.67741e+05   -2.30202e+06    5.65012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11210e+02   -2.08163e+02    4.68050e+01    4.60382e-06


DD  step 58614999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       58615000   117230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29227e+03    2.38419e+04    1.65466e+04    1.46667e+03   -4.25676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29825e+03    1.41803e+05    4.73590e+05   -2.77321e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93987e+04   -2.87307e+06    5.65853e+05   -2.30721e+06    5.65078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.08204e+02    2.63229e+01    4.44013e-06


DD  step 58619999  vol min/aver 0.643  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       58620000   117240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47363e+03    2.40222e+04    1.66283e+04    1.28396e+03   -4.20203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33314e+03    1.41484e+05    4.75219e+05   -2.77498e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93661e+04   -2.87054e+06    5.66960e+05   -2.30358e+06    5.65146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10782e+02   -2.08469e+02    1.05312e+02    4.56910e-06


DD  step 58624999  vol min/aver 0.664  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       58625000   117250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66161e+03    2.38157e+04    1.66953e+04    1.38504e+03   -4.15640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17196e+03    1.41727e+05    4.74347e+05   -2.78012e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93096e+04   -2.87284e+06    5.64077e+05   -2.30876e+06    5.65213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.09241e+02    3.75498e+01    4.45112e-06


DD  step 58629999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       58630000   117260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69796e+03    2.41743e+04    1.66791e+04    1.49136e+03   -4.25747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24352e+03    1.41483e+05    4.70303e+05   -2.76869e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94109e+04   -2.87152e+06    5.67006e+05   -2.30451e+06    5.65285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10807e+02   -2.07525e+02   -1.02801e+02    4.49674e-06


DD  step 58634999  vol min/aver 0.665  load imb.: force  3.9%  pme mesh/force 0.591
           Step           Time
       58635000   117270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31913e+03    2.37103e+04    1.68070e+04    1.46310e+03   -4.33352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38089e+03    1.41580e+05    4.74309e+05   -2.76765e+04   -3.53311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95467e+04   -2.87200e+06    5.66962e+05   -2.30504e+06    5.65344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.07370e+02    7.16020e+01    4.59387e-06


DD  step 58639999  vol min/aver 0.671  load imb.: force  3.9%  pme mesh/force 0.578
           Step           Time
       58640000   117280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89958e+03    2.36750e+04    1.67246e+04    1.48515e+03   -4.26399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41679e+03    1.41697e+05    4.70529e+05   -2.76947e+04   -3.52487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96962e+04   -2.86670e+06    5.66072e+05   -2.30063e+06    5.65410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.07643e+02   -1.02133e+01    4.42375e-06


DD  step 58644999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       58645000   117290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58925e+03    2.42255e+04    1.64454e+04    1.44703e+03   -4.24637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21126e+03    1.40909e+05    4.73888e+05   -2.77517e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94978e+04   -2.87255e+06    5.66936e+05   -2.30561e+06    5.65478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10769e+02   -2.08497e+02    2.89209e+01    4.55171e-06


DD  step 58649999  vol min/aver 0.656  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       58650000   117300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25778e+03    2.37866e+04    1.65355e+04    1.33494e+03   -4.17556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35699e+03    1.41129e+05    4.74758e+05   -2.76978e+04   -3.53542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96021e+04   -2.87454e+06    5.66233e+05   -2.30830e+06    5.65547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.07690e+02   -7.72406e+00    4.59683e-06


DD  step 58654999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       58655000   117310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61982e+03    2.40125e+04    1.66632e+04    1.41475e+03   -4.30771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33859e+03    1.41386e+05    4.74162e+05   -2.77439e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94395e+04   -2.87187e+06    5.66076e+05   -2.30580e+06    5.65615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.08381e+02    4.57011e+01    4.54524e-06


DD  step 58659999  vol min/aver 0.649  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       58660000   117320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47321e+03    2.41677e+04    1.64388e+04    1.35679e+03   -4.30938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21972e+03    1.41372e+05    4.72297e+05   -2.77439e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93947e+04   -2.87142e+06    5.67544e+05   -2.30388e+06    5.65677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11102e+02   -2.08381e+02    3.39903e+00    4.67394e-06


DD  step 58664999  vol min/aver 0.643  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       58665000   117330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38223e+03    2.40254e+04    1.65994e+04    1.43220e+03   -4.24929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23551e+03    1.41308e+05    4.74491e+05   -2.77563e+04   -3.53603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93043e+04   -2.87526e+06    5.64948e+05   -2.31031e+06    5.65746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.08567e+02   -4.27411e+00    4.42215e-06


DD  step 58669999  vol min/aver 0.645  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       58670000   117340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50460e+03    2.40267e+04    1.65786e+04    1.39216e+03   -4.29284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29729e+03    1.41434e+05    4.73374e+05   -2.77189e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96025e+04   -2.87374e+06    5.66017e+05   -2.30773e+06    5.65814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08006e+02    1.89856e+01    4.51887e-06


DD  step 58674999  vol min/aver 0.636  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       58675000   117350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47397e+03    2.39062e+04    1.68379e+04    1.41731e+03   -4.37772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31183e+03    1.40996e+05    4.74777e+05   -2.77970e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92916e+04   -2.87079e+06    5.65858e+05   -2.30493e+06    5.65879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.09177e+02    1.06368e+02    4.47963e-06


DD  step 58679999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       58680000   117360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68553e+03    2.41920e+04    1.63921e+04    1.32347e+03   -4.12682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31614e+03    1.41178e+05    4.74906e+05   -2.77134e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94951e+04   -2.86986e+06    5.67580e+05   -2.30228e+06    5.65942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11122e+02   -2.07923e+02    3.83208e+01    4.51419e-06


DD  step 58684999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       58685000   117370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47626e+03    2.39534e+04    1.66644e+04    1.43023e+03   -4.15334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22966e+03    1.40739e+05    4.69859e+05   -2.76796e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94211e+04   -2.87134e+06    5.66140e+05   -2.30520e+06    5.66008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.07416e+02   -1.22516e+02    4.72556e-06


DD  step 58689999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       58690000   117380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48600e+03    2.39013e+04    1.67447e+04    1.36187e+03   -4.25539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37379e+03    1.41407e+05    4.73140e+05   -2.76892e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.87096e+06    5.65638e+05   -2.30533e+06    5.66075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.07560e+02   -3.98588e+01    4.52030e-06


DD  step 58694999  vol min/aver 0.624  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       58695000   117390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51780e+03    2.38550e+04    1.66278e+04    1.41508e+03   -4.26067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28721e+03    1.41293e+05    4.70840e+05   -2.77079e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97443e+04   -2.87147e+06    5.64319e+05   -2.30715e+06    5.66146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.07840e+02   -7.09023e+01    4.46235e-06

Writing checkpoint, step 58695450 at Tue Sep 12 04:16:54 2023



DD  step 58699999  vol min/aver 0.644  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       58700000   117400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44607e+03    2.38894e+04    1.63948e+04    1.39377e+03   -4.31858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32838e+03    1.41508e+05    4.71695e+05   -2.77562e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95646e+04   -2.87236e+06    5.62007e+05   -2.31035e+06    5.66214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08067e+02   -2.08565e+02   -5.42186e+01    4.51120e-06


DD  step 58704999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       58705000   117410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37145e+03    2.38414e+04    1.65659e+04    1.34786e+03   -4.25669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27954e+03    1.41641e+05    4.74371e+05   -2.77383e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94993e+04   -2.87323e+06    5.64641e+05   -2.30859e+06    5.66279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.08296e+02    2.52598e+01    4.54517e-06


DD  step 58709999  vol min/aver 0.662  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       58710000   117420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47442e+03    2.37589e+04    1.66032e+04    1.48802e+03   -4.28340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27459e+03    1.41336e+05    4.70524e+05   -2.77143e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92857e+04   -2.87175e+06    5.69243e+05   -2.30250e+06    5.66340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12033e+02   -2.07936e+02   -3.67537e+01    4.58105e-06


DD  step 58714999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       58715000   117430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69657e+03    2.38389e+04    1.65166e+04    1.53203e+03   -4.46059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11743e+03    1.41316e+05    4.75458e+05   -2.76657e+04   -3.53209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96379e+04   -2.87010e+06    5.64287e+05   -2.30581e+06    5.66416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.07209e+02   -1.76493e+01    4.45832e-06


DD  step 58719999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       58720000   117440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19462e+03    2.42308e+04    1.66022e+04    1.47144e+03   -4.29824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43099e+03    1.41647e+05    4.75435e+05   -2.77654e+04   -3.53460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94843e+04   -2.87217e+06    5.66035e+05   -2.30613e+06    5.66483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.08702e+02    1.43276e+02    4.39131e-06


DD  step 58724999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       58725000   117450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87415e+03    2.41655e+04    1.64988e+04    1.37459e+03   -4.27624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28137e+03    1.41434e+05    4.71794e+05   -2.77231e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93832e+04   -2.86767e+06    5.66161e+05   -2.30151e+06    5.66552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.08068e+02   -1.10398e+01    4.54745e-06


DD  step 58729999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       58730000   117460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50057e+03    2.39145e+04    1.66070e+04    1.43815e+03   -4.37728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37419e+03    1.41659e+05    4.73774e+05   -2.76999e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96549e+04   -2.87040e+06    5.63476e+05   -2.30693e+06    5.66617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08872e+02   -2.07721e+02    2.44000e+01    4.48710e-06


DD  step 58734999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       58735000   117470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49172e+03    2.35131e+04    1.64899e+04    1.40741e+03   -4.37044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22363e+03    1.41523e+05    4.71437e+05   -2.77013e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93286e+04   -2.87518e+06    5.64474e+05   -2.31070e+06    5.66682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.07742e+02   -1.01693e+02    4.50092e-06


DD  step 58739999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       58740000   117480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34044e+03    2.42643e+04    1.68258e+04    1.46736e+03   -4.24548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24984e+03    1.41481e+05    4.75035e+05   -2.77332e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96520e+04   -2.87035e+06    5.65395e+05   -2.30496e+06    5.66752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.08220e+02    7.75460e+01    4.54834e-06


DD  step 58744999  vol min/aver 0.672  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       58745000   117490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86875e+03    2.40525e+04    1.65727e+04    1.32517e+03   -4.31579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11987e+03    1.41075e+05    4.75123e+05   -2.77007e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94758e+04   -2.86918e+06    5.65135e+05   -2.30405e+06    5.66818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.07733e+02    1.80978e+01    4.45704e-06


DD  step 58749999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       58750000   117500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42289e+03    2.39157e+04    1.66677e+04    1.37158e+03   -4.27760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28799e+03    1.42032e+05    4.73445e+05   -2.77096e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94990e+04   -2.86944e+06    5.64300e+05   -2.30514e+06    5.66882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.07866e+02    3.54034e+01    4.32564e-06


DD  step 58754999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       58755000   117510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57004e+03    2.40550e+04    1.65534e+04    1.44330e+03   -4.28018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33368e+03    1.41615e+05    4.72132e+05   -2.77249e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91195e+04   -2.86990e+06    5.65131e+05   -2.30476e+06    5.66947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.08095e+02    1.87996e+01    4.45074e-06


DD  step 58759999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       58760000   117520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48236e+03    2.39586e+04    1.66492e+04    1.44526e+03   -4.23936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24471e+03    1.41456e+05    4.72113e+05   -2.77343e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93997e+04   -2.87297e+06    5.65152e+05   -2.30781e+06    5.67014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.08236e+02   -2.93900e+00    4.47648e-06


DD  step 58764999  vol min/aver 0.678  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       58765000   117530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63495e+03    2.42183e+04    1.63230e+04    1.45578e+03   -4.22476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18688e+03    1.41336e+05    4.72417e+05   -2.77456e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96754e+04   -2.87186e+06    5.67648e+05   -2.30421e+06    5.67079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11159e+02   -2.08406e+02   -1.59161e+01    4.47917e-06


DD  step 58769999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       58770000   117540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55618e+03    2.40590e+04    1.66358e+04    1.37184e+03   -4.37996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18663e+03    1.41312e+05    4.74860e+05   -2.76779e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92830e+04   -2.87047e+06    5.67147e+05   -2.30332e+06    5.67148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10885e+02   -2.07391e+02    4.07014e+00    4.44430e-06


DD  step 58774999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       58775000   117550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46748e+03    2.42569e+04    1.65294e+04    1.47900e+03   -4.37801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29900e+03    1.41080e+05    4.72794e+05   -2.77332e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94040e+04   -2.87036e+06    5.67732e+05   -2.30263e+06    5.67215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11205e+02   -2.08220e+02    2.13930e+01    4.63864e-06


DD  step 58779999  vol min/aver 0.648  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       58780000   117560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36123e+03    2.37958e+04    1.63812e+04    1.41175e+03   -4.12558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41908e+03    1.41538e+05    4.73703e+05   -2.77281e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93437e+04   -2.87239e+06    5.63892e+05   -2.30850e+06    5.67287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.08143e+02    6.08114e+01    4.41751e-06


DD  step 58784999  vol min/aver 0.654  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       58785000   117570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57855e+03    2.40424e+04    1.63228e+04    1.41795e+03   -4.25950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28940e+03    1.41824e+05    4.73926e+05   -2.76716e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93288e+04   -2.87022e+06    5.66176e+05   -2.30404e+06    5.67346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07297e+02   -1.03339e+01    4.53735e-06


DD  step 58789999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       58790000   117580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49842e+03    2.41938e+04    1.65296e+04    1.38834e+03   -4.29481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27829e+03    1.41304e+05    4.69337e+05   -2.76960e+04   -3.52647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94211e+04   -2.87051e+06    5.66014e+05   -2.30450e+06    5.67416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.07663e+02   -7.56257e+01    4.57308e-06


DD  step 58794999  vol min/aver 0.675  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       58795000   117590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56081e+03    2.38214e+04    1.64527e+04    1.43731e+03   -4.23048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23800e+03    1.41389e+05    4.71205e+05   -2.77264e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93432e+04   -2.86765e+06    5.65540e+05   -2.30211e+06    5.67480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.08118e+02    1.31773e+01    4.58942e-06


DD  step 58799999  vol min/aver 0.681  load imb.: force  1.6%  pme mesh/force 0.566
           Step           Time
       58800000   117600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63777e+03    2.40784e+04    1.64979e+04    1.40516e+03   -4.21591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15948e+03    1.41309e+05    4.70798e+05   -2.76997e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95855e+04   -2.87068e+06    5.66552e+05   -2.30413e+06    5.67550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.07717e+02   -8.44353e+01    4.52473e-06


DD  step 58804999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       58805000   117610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56335e+03    2.42133e+04    1.66864e+04    1.40408e+03   -4.38956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23165e+03    1.40909e+05    4.69396e+05   -2.77353e+04   -3.52398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95586e+04   -2.86814e+06    5.65251e+05   -2.30289e+06    5.67614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.08251e+02   -2.33151e+01    4.41845e-06


DD  step 58809999  vol min/aver 0.691  load imb.: force  2.0%  pme mesh/force 0.592
           Step           Time
       58810000   117620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42463e+03    2.42049e+04    1.67849e+04    1.43285e+03   -4.42793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21391e+03    1.41121e+05    4.74124e+05   -2.76396e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94002e+04   -2.87116e+06    5.65478e+05   -2.30568e+06    5.67681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.06819e+02    1.59733e+01    4.50953e-06


DD  step 58814999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       58815000   117630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41162e+03    2.33834e+04    1.65971e+04    1.35809e+03   -4.19046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27516e+03    1.41343e+05    4.69734e+05   -2.76928e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93653e+04   -2.87186e+06    5.65456e+05   -2.30640e+06    5.67743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.07615e+02   -1.01248e+02    4.50057e-06


DD  step 58819999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       58820000   117640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52491e+03    2.41693e+04    1.65369e+04    1.43739e+03   -4.26789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35980e+03    1.41008e+05    4.70926e+05   -2.77007e+04   -3.52523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91983e+04   -2.86804e+06    5.64053e+05   -2.30399e+06    5.67816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.07732e+02   -1.63001e+01    4.48176e-06


DD  step 58824999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       58825000   117650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33488e+03    2.38424e+04    1.66089e+04    1.42789e+03   -4.34537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28131e+03    1.41495e+05    4.74331e+05   -2.77626e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95521e+04   -2.87155e+06    5.67663e+05   -2.30388e+06    5.67878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11168e+02   -2.08661e+02    9.03452e+01    4.62438e-06

Writing checkpoint, step 58825350 at Tue Sep 12 04:31:54 2023



DD  step 58829999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       58830000   117660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51362e+03    2.37320e+04    1.65354e+04    1.36466e+03   -4.14166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26620e+03    1.41675e+05    4.70916e+05   -2.76959e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94089e+04   -2.87280e+06    5.65068e+05   -2.30773e+06    5.67948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.07661e+02   -8.98437e+01    4.40892e-06


DD  step 58834999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       58835000   117670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34817e+03    2.40551e+04    1.66697e+04    1.37832e+03   -4.24165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27709e+03    1.41231e+05    4.71285e+05   -2.77131e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94122e+04   -2.87087e+06    5.63670e+05   -2.30720e+06    5.68014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.07919e+02    3.89168e+00    4.52133e-06


DD  step 58839999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       58840000   117680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63228e+03    2.40715e+04    1.66718e+04    1.47207e+03   -4.33700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22276e+03    1.41155e+05    4.72063e+05   -2.76912e+04   -3.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93804e+04   -2.86724e+06    5.66926e+05   -2.30032e+06    5.68077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.07590e+02   -2.38455e+00    4.40963e-06


DD  step 58844999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       58845000   117690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45019e+03    2.41590e+04    1.66602e+04    1.41699e+03   -4.28737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19428e+03    1.41062e+05    4.70906e+05   -2.77346e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94214e+04   -2.87135e+06    5.66281e+05   -2.30507e+06    5.68143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.08241e+02   -6.77952e+01    4.56086e-06


DD  step 58849999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       58850000   117700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71517e+03    2.37338e+04    1.65399e+04    1.40112e+03   -4.23603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25070e+03    1.41166e+05    4.70421e+05   -2.76987e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96203e+04   -2.87371e+06    5.65993e+05   -2.30771e+06    5.68214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07702e+02   -1.12989e+02    4.55620e-06


DD  step 58854999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       58855000   117710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81065e+03    2.40659e+04    1.65340e+04    1.37299e+03   -4.33451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29015e+03    1.41298e+05    4.72948e+05   -2.76797e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95533e+04   -2.86988e+06    5.65505e+05   -2.30438e+06    5.68283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.07418e+02   -3.64666e+01    4.58211e-06


DD  step 58859999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.578
           Step           Time
       58860000   117720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17311e+03    2.36836e+04    1.67458e+04    1.42717e+03   -4.30591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46340e+03    1.41392e+05    4.68783e+05   -2.76886e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93726e+04   -2.87144e+06    5.64244e+05   -2.30720e+06    5.68345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.07552e+02   -8.23660e+01    4.41062e-06


DD  step 58864999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       58865000   117730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83524e+03    2.35375e+04    1.64831e+04    1.47987e+03   -4.20719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24162e+03    1.41263e+05    4.73919e+05   -2.76707e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96837e+04   -2.86760e+06    5.64102e+05   -2.30349e+06    5.68417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.07284e+02    1.57079e+01    4.50614e-06


DD  step 58869999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       58870000   117740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41213e+03    2.41961e+04    1.65216e+04    1.51301e+03   -4.13903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34529e+03    1.41286e+05    4.75005e+05   -2.76924e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92434e+04   -2.86879e+06    5.66068e+05   -2.30272e+06    5.68483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.07609e+02    1.02538e+02    4.50144e-06


DD  step 58874999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       58875000   117750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27817e+03    2.40514e+04    1.66752e+04    1.44531e+03   -4.30168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42862e+03    1.41349e+05    4.72827e+05   -2.77182e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94003e+04   -2.87201e+06    5.64183e+05   -2.30783e+06    5.68550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09260e+02   -2.07995e+02    1.53094e+01    4.61883e-06


DD  step 58879999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       58880000   117760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55309e+03    2.41034e+04    1.64733e+04    1.44212e+03   -4.20353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21750e+03    1.41466e+05    4.70681e+05   -2.76837e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95207e+04   -2.87137e+06    5.66142e+05   -2.30523e+06    5.68611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.07478e+02   -7.65035e+01    4.52443e-06


DD  step 58884999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       58885000   117770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62816e+03    2.38625e+04    1.64285e+04    1.36098e+03   -4.22402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27889e+03    1.41753e+05    4.70413e+05   -2.77517e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94423e+04   -2.87162e+06    5.65930e+05   -2.30569e+06    5.68677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.08497e+02   -6.69945e+00    4.52338e-06


DD  step 58889999  vol min/aver 0.674  load imb.: force  1.7%  pme mesh/force 0.559
           Step           Time
       58890000   117780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67918e+03    2.39972e+04    1.65847e+04    1.38963e+03   -4.19760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21181e+03    1.41795e+05    4.71682e+05   -2.76972e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96052e+04   -2.87051e+06    5.67782e+05   -2.30273e+06    5.68742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11233e+02   -2.07680e+02   -1.85154e+01    4.54946e-06


DD  step 58894999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       58895000   117790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35136e+03    2.40524e+04    1.67676e+04    1.41489e+03   -4.36048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24953e+03    1.41595e+05    4.69695e+05   -2.77268e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.87017e+06    5.65568e+05   -2.30460e+06    5.68810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.08125e+02   -1.46769e+01    4.40612e-06


DD  step 58899999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       58900000   117800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46188e+03    2.42104e+04    1.65560e+04    1.42911e+03   -4.07148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22191e+03    1.41464e+05    4.72398e+05   -2.76555e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95829e+04   -2.87105e+06    5.66352e+05   -2.30470e+06    5.68878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.07056e+02   -1.41326e+01    4.56807e-06


DD  step 58904999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       58905000   117810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45824e+03    2.36251e+04    1.67831e+04    1.37922e+03   -4.32498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24669e+03    1.41629e+05    4.74308e+05   -2.76664e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95748e+04   -2.87302e+06    5.65167e+05   -2.30786e+06    5.68943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.07220e+02   -1.08139e+01    4.49257e-06


DD  step 58909999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       58910000   117820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71849e+03    2.45590e+04    1.65178e+04    1.39017e+03   -4.27940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25604e+03    1.41116e+05    4.71399e+05   -2.77209e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94975e+04   -2.87032e+06    5.64341e+05   -2.30598e+06    5.69015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.08036e+02   -4.43092e+01    4.41801e-06


DD  step 58914999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       58915000   117830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45992e+03    2.37052e+04    1.67591e+04    1.39747e+03   -4.29057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39375e+03    1.41399e+05    4.72921e+05   -2.77083e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94814e+04   -2.87207e+06    5.64531e+05   -2.30753e+06    5.69075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07846e+02    6.03229e+01    4.44109e-06


DD  step 58919999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       58920000   117840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36222e+03    2.39677e+04    1.69236e+04    1.42163e+03   -4.31991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32730e+03    1.41269e+05    4.69106e+05   -2.76748e+04   -3.52440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92826e+04   -2.86873e+06    5.67170e+05   -2.30156e+06    5.69138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10897e+02   -2.07345e+02   -5.47822e+01    4.55257e-06


DD  step 58924999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       58925000   117850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32136e+03    2.38625e+04    1.66781e+04    1.43223e+03   -4.19118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41073e+03    1.41911e+05    4.74144e+05   -2.77741e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94840e+04   -2.87120e+06    5.67932e+05   -2.30326e+06    5.69212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11315e+02   -2.08834e+02    7.59495e+01    4.45818e-06


DD  step 58929999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       58930000   117860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51818e+03    2.36534e+04    1.66890e+04    1.46521e+03   -4.15136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18329e+03    1.41161e+05    4.71574e+05   -2.77305e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95262e+04   -2.87126e+06    5.65501e+05   -2.30576e+06    5.69278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.08179e+02   -3.41002e+01    4.45004e-06


DD  step 58934999  vol min/aver 0.638  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       58935000   117870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45484e+03    2.38795e+04    1.67108e+04    1.38171e+03   -4.22460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36575e+03    1.41280e+05    4.74518e+05   -2.77008e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91120e+04   -2.86919e+06    5.67225e+05   -2.30197e+06    5.69340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10927e+02   -2.07734e+02    6.77325e+01    4.52039e-06


DD  step 58939999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       58940000   117880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36963e+03    2.35156e+04    1.65411e+04    1.38149e+03   -4.22130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29698e+03    1.41188e+05    4.71256e+05   -2.76906e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91322e+04   -2.87252e+06    5.65053e+05   -2.30747e+06    5.69407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.07582e+02   -3.31344e+01    4.46812e-06


DD  step 58944999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       58945000   117890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56160e+03    2.37623e+04    1.67040e+04    1.39992e+03   -4.23167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33601e+03    1.41209e+05    4.75520e+05   -2.77179e+04   -3.53400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94671e+04   -2.87198e+06    5.64027e+05   -2.30796e+06    5.69477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.07991e+02    8.81378e+01    4.50585e-06


DD  step 58949999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       58950000   117900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43777e+03    2.37787e+04    1.65488e+04    1.43460e+03   -4.27852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45226e+03    1.41282e+05    4.73184e+05   -2.76595e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.87080e+06    5.64132e+05   -2.30667e+06    5.69540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09232e+02   -2.07115e+02   -1.91803e+01    4.31275e-06


DD  step 58954999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       58955000   117910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62911e+03    2.37844e+04    1.65853e+04    1.42744e+03   -4.15415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08004e+03    1.41412e+05    4.73582e+05   -2.76632e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95258e+04   -2.87276e+06    5.66110e+05   -2.30665e+06    5.69608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.07172e+02   -5.00576e+01    4.57640e-06

Writing checkpoint, step 58955250 at Tue Sep 12 04:46:54 2023



DD  step 58959999  vol min/aver 0.703  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       58960000   117920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58524e+03    2.35980e+04    1.65942e+04    1.41300e+03   -4.28176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37511e+03    1.41472e+05    4.74609e+05   -2.77180e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94863e+04   -2.87159e+06    5.68707e+05   -2.30288e+06    5.69671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11739e+02   -2.07991e+02   -1.58209e+00    4.46052e-06


DD  step 58964999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       58965000   117930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29023e+03    2.40794e+04    1.65963e+04    1.31174e+03   -4.28889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30430e+03    1.41683e+05    4.75012e+05   -2.77360e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94233e+04   -2.86949e+06    5.64562e+05   -2.30493e+06    5.69740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.08262e+02    7.31033e+01    4.53984e-06


DD  step 58969999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       58970000   117940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38667e+03    2.40994e+04    1.65167e+04    1.42184e+03   -4.22531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32186e+03    1.41441e+05    4.70662e+05   -2.76909e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92746e+04   -2.87257e+06    5.64679e+05   -2.30789e+06    5.69807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.07585e+02   -8.24116e+01    4.58770e-06


DD  step 58974999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       58975000   117950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63778e+03    2.37208e+04    1.65677e+04    1.47601e+03   -4.09711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36720e+03    1.41615e+05    4.74920e+05   -2.77099e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97036e+04   -2.86890e+06    5.63912e+05   -2.30499e+06    5.69871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09111e+02   -2.07870e+02    2.49899e+01    4.57185e-06


DD  step 58979999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       58980000   117960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35547e+03    2.38212e+04    1.65837e+04    1.43207e+03   -4.24666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26713e+03    1.41497e+05    4.72079e+05   -2.77241e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95337e+04   -2.87254e+06    5.64785e+05   -2.30775e+06    5.69936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.08083e+02   -2.18576e+01    4.35723e-06


DD  step 58984999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       58985000   117970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53613e+03    2.38321e+04    1.65448e+04    1.40498e+03   -4.15037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29535e+03    1.41654e+05    4.72269e+05   -2.77124e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95661e+04   -2.87078e+06    5.63309e+05   -2.30747e+06    5.70004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08781e+02   -2.07908e+02    1.93904e+00    4.39230e-06


DD  step 58989999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       58990000   117980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37079e+03    2.34764e+04    1.64590e+04    1.42084e+03   -4.29502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26850e+03    1.41023e+05    4.73212e+05   -2.77218e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94964e+04   -2.87287e+06    5.62652e+05   -2.31022e+06    5.70067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08421e+02   -2.08049e+02   -1.43101e+01    4.59309e-06


DD  step 58994999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       58995000   117990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13971e+03    2.35469e+04    1.65171e+04    1.45302e+03   -4.23808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38202e+03    1.41985e+05    4.78065e+05   -2.77648e+04   -3.53948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94671e+04   -2.87493e+06    5.64723e+05   -2.31020e+06    5.70139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.08695e+02    1.31360e+02    4.37819e-06


DD  step 58999999  vol min/aver 0.676  load imb.: force  3.4%  pme mesh/force 0.593
           Step           Time
       59000000   118000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44836e+03    2.43369e+04    1.67326e+04    1.37221e+03   -4.32975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21697e+03    1.40870e+05    4.70981e+05   -2.77282e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95538e+04   -2.87128e+06    5.66328e+05   -2.30495e+06    5.70201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.08145e+02   -6.98763e+01    4.50909e-06


DD  step 59004999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       59005000   118010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53264e+03    2.41811e+04    1.66833e+04    1.40827e+03   -4.36697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27898e+03    1.41403e+05    4.72802e+05   -2.77023e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96071e+04   -2.86914e+06    5.67465e+05   -2.30167e+06    5.70268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11059e+02   -2.07757e+02   -2.17820e+01    4.69311e-06


DD  step 59009999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       59010000   118020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60701e+03    2.40193e+04    1.66669e+04    1.44592e+03   -4.28638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24885e+03    1.41536e+05    4.73257e+05   -2.77270e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94583e+04   -2.87066e+06    5.65227e+05   -2.30543e+06    5.70336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.08126e+02   -5.57014e+00    4.45729e-06


DD  step 59014999  vol min/aver 0.664  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       59015000   118030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48617e+03    2.38722e+04    1.66312e+04    1.43117e+03   -4.26036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26789e+03    1.41293e+05    4.68868e+05   -2.77445e+04   -3.52576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94892e+04   -2.87043e+06    5.66134e+05   -2.30429e+06    5.70399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.08390e+02   -6.75089e+01    4.46415e-06


DD  step 59019999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       59020000   118040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55159e+03    2.34479e+04    1.68083e+04    1.43302e+03   -4.24972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28757e+03    1.41579e+05    4.71714e+05   -2.76929e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94302e+04   -2.87160e+06    5.64580e+05   -2.30702e+06    5.70470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.07616e+02   -4.33401e+01    4.50007e-06


DD  step 59024999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       59025000   118050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40940e+03    2.36765e+04    1.65435e+04    1.41784e+03   -4.15896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24612e+03    1.41325e+05    4.71252e+05   -2.77261e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94936e+04   -2.87330e+06    5.63771e+05   -2.30952e+06    5.70537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09034e+02   -2.08114e+02   -6.43055e+01    4.47813e-06


DD  step 59029999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       59030000   118060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55163e+03    2.37558e+04    1.66322e+04    1.50415e+03   -4.14280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26858e+03    1.41431e+05    4.68963e+05   -2.77261e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96444e+04   -2.87042e+06    5.65151e+05   -2.30527e+06    5.70606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.08113e+02   -9.35506e+01    4.46584e-06


DD  step 59034999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       59035000   118070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66289e+03    2.38881e+04    1.64191e+04    1.45410e+03   -4.24736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28402e+03    1.41359e+05    4.69047e+05   -2.77084e+04   -3.52535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95663e+04   -2.86962e+06    5.67403e+05   -2.30222e+06    5.70667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.07849e+02   -9.95386e+01    4.53156e-06


DD  step 59039999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       59040000   118080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64124e+03    2.35781e+04    1.64795e+04    1.43896e+03   -4.15103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35499e+03    1.41519e+05    4.72243e+05   -2.77148e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95355e+04   -2.87235e+06    5.65619e+05   -2.30673e+06    5.70738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.07944e+02    2.84133e+01    4.56876e-06


DD  step 59044999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       59045000   118090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41640e+03    2.37013e+04    1.63804e+04    1.43163e+03   -4.20915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28837e+03    1.41860e+05    4.70628e+05   -2.76657e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.87092e+06    5.62615e+05   -2.30830e+06    5.70802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08400e+02   -2.07208e+02   -9.94238e+01    4.44541e-06


DD  step 59049999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       59050000   118100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36226e+03    2.38112e+04    1.65104e+04    1.47328e+03   -4.19983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31894e+03    1.41912e+05    4.73296e+05   -2.77483e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95592e+04   -2.86867e+06    5.64158e+05   -2.30451e+06    5.70872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09246e+02   -2.08447e+02    3.23711e+01    4.56189e-06


DD  step 59054999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       59055000   118110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52248e+03    2.43800e+04    1.66416e+04    1.43365e+03   -4.19129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33708e+03    1.41576e+05    4.73204e+05   -2.76753e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95147e+04   -2.86648e+06    5.64921e+05   -2.30156e+06    5.70942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.07353e+02    1.34693e+01    4.55031e-06


DD  step 59059999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       59060000   118120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68855e+03    2.40603e+04    1.68010e+04    1.42338e+03   -4.37000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24172e+03    1.41580e+05    4.71844e+05   -2.77071e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94872e+04   -2.87095e+06    5.66724e+05   -2.30422e+06    5.71004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.07829e+02   -3.20069e+01    4.46068e-06


DD  step 59064999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       59065000   118130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25943e+03    2.43002e+04    1.67551e+04    1.42781e+03   -4.24423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34693e+03    1.41538e+05    4.72199e+05   -2.77268e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94913e+04   -2.86976e+06    5.66042e+05   -2.30372e+06    5.71071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.08124e+02    5.07223e+01    4.40723e-06


DD  step 59069999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       59070000   118140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61435e+03    2.36962e+04    1.65784e+04    1.40050e+03   -4.16522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27799e+03    1.41124e+05    4.70632e+05   -2.77370e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95106e+04   -2.87117e+06    5.65746e+05   -2.30542e+06    5.71139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.08277e+02   -5.26850e+01    4.36004e-06


DD  step 59074999  vol min/aver 0.679  load imb.: force  3.9%  pme mesh/force 0.575
           Step           Time
       59075000   118150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37882e+03    2.39459e+04    1.66171e+04    1.37126e+03   -4.29740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21886e+03    1.41551e+05    4.72871e+05   -2.77038e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94039e+04   -2.86869e+06    5.63367e+05   -2.30533e+06    5.71204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08812e+02   -2.07779e+02   -2.63092e+00    4.44691e-06


DD  step 59079999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       59080000   118160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43484e+03    2.39162e+04    1.67258e+04    1.44568e+03   -4.40220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37415e+03    1.40864e+05    4.74207e+05   -2.77833e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94762e+04   -2.87293e+06    5.63719e+05   -2.30921e+06    5.71279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09005e+02   -2.08972e+02    7.45286e+01    4.51011e-06

Writing checkpoint, step 59084850 at Tue Sep 12 05:01:54 2023



DD  step 59084999  vol min/aver 0.662  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       59085000   118170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20777e+03    2.41445e+04    1.66109e+04    1.29911e+03   -4.30398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34063e+03    1.41571e+05    4.71061e+05   -2.77308e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94044e+04   -2.86998e+06    5.65107e+05   -2.30488e+06    5.71341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08184e+02   -1.19834e+01    4.51809e-06


DD  step 59089999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       59090000   118180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36159e+03    2.41658e+04    1.66947e+04    1.40370e+03   -4.12633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27082e+03    1.41190e+05    4.75073e+05   -2.77475e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.87150e+06    5.68688e+05   -2.30281e+06    5.71409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11729e+02   -2.08434e+02    9.09244e+01    4.46834e-06


DD  step 59094999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       59095000   118190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44183e+03    2.36696e+04    1.67722e+04    1.49704e+03   -4.13734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27136e+03    1.41067e+05    4.72500e+05   -2.77110e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94846e+04   -2.87004e+06    5.63730e+05   -2.30631e+06    5.71474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.07887e+02   -5.62011e+01    4.41196e-06


DD  step 59099999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       59100000   118200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42286e+03    2.40129e+04    1.67283e+04    1.38538e+03   -4.22462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28770e+03    1.41125e+05    4.72376e+05   -2.77086e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96516e+04   -2.86927e+06    5.64951e+05   -2.30432e+06    5.71545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.07851e+02    3.43872e+01    4.39017e-06


DD  step 59104999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       59105000   118210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34340e+03    2.45976e+04    1.66077e+04    1.47762e+03   -4.15987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27938e+03    1.41071e+05    4.73699e+05   -2.77114e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95004e+04   -2.86932e+06    5.67032e+05   -2.30229e+06    5.71613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10821e+02   -2.07893e+02    5.91108e+01    4.41581e-06


DD  step 59109999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       59110000   118220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55067e+03    2.38196e+04    1.67578e+04    1.46132e+03   -4.29309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39109e+03    1.40845e+05    4.74686e+05   -2.77168e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93225e+04   -2.87307e+06    5.66329e+05   -2.30674e+06    5.71678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.07974e+02    5.73434e+01    4.43779e-06


DD  step 59114999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       59115000   118230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34889e+03    2.38242e+04    1.65249e+04    1.37308e+03   -4.17572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32075e+03    1.41055e+05    4.74209e+05   -2.77078e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96410e+04   -2.87246e+06    5.62379e+05   -2.31008e+06    5.71749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08271e+02   -2.07838e+02    2.55205e+00    4.41896e-06


DD  step 59119999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       59120000   118240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55277e+03    2.43892e+04    1.65896e+04    1.28039e+03   -4.34736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22362e+03    1.40994e+05    4.70357e+05   -2.76963e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93327e+04   -2.87103e+06    5.67709e+05   -2.30332e+06    5.71808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11193e+02   -2.07666e+02   -5.78630e+01    4.62699e-06


DD  step 59124999  vol min/aver 0.656  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       59125000   118250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77447e+03    2.37818e+04    1.68187e+04    1.39484e+03   -4.24888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40374e+03    1.41037e+05    4.71399e+05   -2.77120e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92912e+04   -2.87044e+06    5.67136e+05   -2.30331e+06    5.71874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10879e+02   -2.07902e+02   -1.73030e+01    4.43024e-06


DD  step 59129999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       59130000   118260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42464e+03    2.38990e+04    1.65777e+04    1.50689e+03   -4.29338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12027e+03    1.41225e+05    4.72968e+05   -2.77237e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95224e+04   -2.87071e+06    5.63624e+05   -2.30708e+06    5.71942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08953e+02   -2.08077e+02    1.00810e+01    4.45891e-06


DD  step 59134999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       59135000   118270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43474e+03    2.36248e+04    1.65706e+04    1.39324e+03   -4.24495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38212e+03    1.41474e+05    4.71781e+05   -2.77006e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94096e+04   -2.87140e+06    5.62346e+05   -2.30905e+06    5.72006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08253e+02   -2.07732e+02   -3.16382e+01    4.35356e-06


DD  step 59139999  vol min/aver 0.654  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       59140000   118280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40166e+03    2.35789e+04    1.67291e+04    1.33546e+03   -4.21877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29905e+03    1.41331e+05    4.74172e+05   -2.77060e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94129e+04   -2.87369e+06    5.66716e+05   -2.30697e+06    5.72072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.07812e+02    8.81244e+00    4.46833e-06


DD  step 59144999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       59145000   118290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49087e+03    2.43902e+04    1.66117e+04    1.43667e+03   -4.25033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25952e+03    1.41107e+05    4.70199e+05   -2.77513e+04   -3.52608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93986e+04   -2.86919e+06    5.66646e+05   -2.30254e+06    5.72143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.08491e+02   -3.87128e+01    4.52961e-06


DD  step 59149999  vol min/aver 0.675  load imb.: force  4.5%  pme mesh/force 0.573
           Step           Time
       59150000   118300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53637e+03    2.42418e+04    1.67618e+04    1.37406e+03   -4.28769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23551e+03    1.40959e+05    4.75824e+05   -2.77148e+04   -3.53493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94431e+04   -2.87256e+06    5.69116e+05   -2.30344e+06    5.72212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11964e+02   -2.07944e+02    6.55747e+01    4.48350e-06


DD  step 59154999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       59155000   118310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50370e+03    2.39694e+04    1.68697e+04    1.42048e+03   -4.22899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34530e+03    1.41019e+05    4.73302e+05   -2.77161e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93940e+04   -2.86945e+06    5.63091e+05   -2.30636e+06    5.72288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08661e+02   -2.07963e+02    2.87338e+01    4.53469e-06


DD  step 59159999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       59160000   118320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90584e+03    2.40514e+04    1.66472e+04    1.48160e+03   -4.19485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14086e+03    1.40720e+05    4.75316e+05   -2.77425e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93595e+04   -2.87101e+06    5.68299e+05   -2.30271e+06    5.72347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11516e+02   -2.08359e+02    6.07845e+01    4.54584e-06


DD  step 59164999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       59165000   118330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42321e+03    2.37092e+04    1.67394e+04    1.37144e+03   -4.14108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34568e+03    1.41467e+05    4.74903e+05   -2.77621e+04   -3.53587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93660e+04   -2.87444e+06    5.66437e+05   -2.30801e+06    5.72411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10496e+02   -2.08654e+02    3.18946e+01    4.54821e-06


DD  step 59169999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.604
           Step           Time
       59170000   118340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41486e+03    2.37376e+04    1.65644e+04    1.42054e+03   -4.25009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27673e+03    1.41362e+05    4.74582e+05   -2.77412e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92751e+04   -2.87301e+06    5.64823e+05   -2.30819e+06    5.72479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.08339e+02    2.75207e+01    4.41935e-06


DD  step 59174999  vol min/aver 0.643  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       59175000   118350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77257e+03    2.34098e+04    1.67428e+04    1.44567e+03   -4.10283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20490e+03    1.40870e+05    4.73582e+05   -2.77539e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96264e+04   -2.86924e+06    5.64525e+05   -2.30471e+06    5.72545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.08531e+02   -1.19028e+01    4.61500e-06


DD  step 59179999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.555
           Step           Time
       59180000   118360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80422e+03    2.37385e+04    1.67609e+04    1.38256e+03   -4.10186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21190e+03    1.41364e+05    4.75169e+05   -2.77398e+04   -3.53279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94923e+04   -2.87071e+06    5.66781e+05   -2.30393e+06    5.72606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10684e+02   -2.08320e+02    6.45209e+01    4.48399e-06


DD  step 59184999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       59185000   118370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53799e+03    2.38804e+04    1.66644e+04    1.46446e+03   -4.23885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40426e+03    1.41081e+05    4.70531e+05   -2.77076e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94378e+04   -2.86799e+06    5.64876e+05   -2.30312e+06    5.72677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.07837e+02    3.23212e-01    4.38380e-06


DD  step 59189999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       59190000   118380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47704e+03    2.41455e+04    1.65538e+04    1.41228e+03   -4.25109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32964e+03    1.41039e+05    4.74626e+05   -2.76977e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94592e+04   -2.87096e+06    5.66154e+05   -2.30481e+06    5.72742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.07688e+02    5.88098e+01    4.52296e-06


DD  step 59194999  vol min/aver 0.647  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       59195000   118390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53526e+03    2.40443e+04    1.66208e+04    1.47642e+03   -4.24260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31668e+03    1.41185e+05    4.71748e+05   -2.77449e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92599e+04   -2.87239e+06    5.65156e+05   -2.30724e+06    5.72808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.08395e+02   -1.68321e+01    4.48629e-06


DD  step 59199999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       59200000   118400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46997e+03    2.36071e+04    1.65721e+04    1.42688e+03   -4.22297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36462e+03    1.41214e+05    4.73111e+05   -2.77415e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93228e+04   -2.87322e+06    5.64719e+05   -2.30850e+06    5.72873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.08344e+02    6.79884e+00    4.48278e-06


DD  step 59204999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       59205000   118410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73587e+03    2.37497e+04    1.66110e+04    1.40910e+03   -4.15702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.54255e+03    1.40898e+05    4.69584e+05   -2.76697e+04   -3.52334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96957e+04   -2.86694e+06    5.65241e+05   -2.30170e+06    5.72940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.07268e+02   -6.98012e+01    4.60576e-06


DD  step 59209999  vol min/aver 0.647  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       59210000   118420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43378e+03    2.40777e+04    1.65604e+04    1.42863e+03   -4.25432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36610e+03    1.41394e+05    4.69746e+05   -2.77530e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95304e+04   -2.86989e+06    5.66701e+05   -2.30319e+06    5.73003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.08516e+02   -4.43757e+01    4.56167e-06

Writing checkpoint, step 59214750 at Tue Sep 12 05:16:54 2023



DD  step 59214999  vol min/aver 0.658  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       59215000   118430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67377e+03    2.38644e+04    1.66025e+04    1.50457e+03   -4.21678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37582e+03    1.41112e+05    4.74797e+05   -2.77464e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93022e+04   -2.87156e+06    5.66639e+05   -2.30492e+06    5.73075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.08417e+02    7.51163e+01    4.60057e-06


DD  step 59219999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       59220000   118440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56317e+03    2.37501e+04    1.65615e+04    1.43896e+03   -4.25585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17569e+03    1.41215e+05    4.72357e+05   -2.77682e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94787e+04   -2.87095e+06    5.67347e+05   -2.30360e+06    5.73142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10994e+02   -2.08745e+02    2.07698e+01    4.51712e-06


DD  step 59224999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.544
           Step           Time
       59225000   118450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30021e+03    2.38916e+04    1.66569e+04    1.32400e+03   -4.21422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24841e+03    1.41150e+05    4.72467e+05   -2.77089e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96453e+04   -2.87148e+06    5.64691e+05   -2.30679e+06    5.73209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.07856e+02   -1.02045e+01    4.42489e-06


DD  step 59229999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       59230000   118460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53852e+03    2.34538e+04    1.67178e+04    1.47893e+03   -4.07308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39174e+03    1.40962e+05    4.74067e+05   -2.76682e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94490e+04   -2.87262e+06    5.63708e+05   -2.30892e+06    5.73279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08999e+02   -2.07246e+02   -2.13090e+01    4.24982e-06


DD  step 59234999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       59235000   118470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33816e+03    2.38702e+04    1.66280e+04    1.41370e+03   -4.20911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26789e+03    1.41428e+05    4.73031e+05   -2.77136e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95714e+04   -2.87216e+06    5.63802e+05   -2.30836e+06    5.73347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09051e+02   -2.07926e+02   -1.17014e+01    4.49567e-06


DD  step 59239999  vol min/aver 0.664  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       59240000   118480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71769e+03    2.43097e+04    1.65457e+04    1.42922e+03   -4.23917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28213e+03    1.41152e+05    4.69723e+05   -2.77434e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96116e+04   -2.86965e+06    5.66369e+05   -2.30328e+06    5.73407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.08373e+02   -3.61865e+01    4.50003e-06


DD  step 59244999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       59245000   118490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58506e+03    2.37190e+04    1.65419e+04    1.39489e+03   -4.29162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34226e+03    1.41530e+05    4.73130e+05   -2.76637e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92434e+04   -2.86947e+06    5.66108e+05   -2.30337e+06    5.73476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.07179e+02   -2.86603e+01    4.46892e-06


DD  step 59249999  vol min/aver 0.669  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       59250000   118500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56872e+03    2.38724e+04    1.70171e+04    1.51603e+03   -4.33941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20703e+03    1.41500e+05    4.73409e+05   -2.77108e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95056e+04   -2.87133e+06    5.65388e+05   -2.30594e+06    5.73545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.07885e+02   -2.28014e+01    4.50284e-06


DD  step 59254999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       59255000   118510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44676e+03    2.38634e+04    1.65516e+04    1.44249e+03   -4.14702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30062e+03    1.41293e+05    4.74016e+05   -2.77280e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94318e+04   -2.87365e+06    5.64974e+05   -2.30867e+06    5.73612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09694e+02   -2.08141e+02   -4.76259e+00    4.47946e-06


DD  step 59259999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       59260000   118520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40503e+03    2.40573e+04    1.66033e+04    1.45818e+03   -4.30279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37973e+03    1.41298e+05    4.71347e+05   -2.76784e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94590e+04   -2.86902e+06    5.66430e+05   -2.30259e+06    5.73676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.07398e+02   -1.65308e+01    4.51215e-06


DD  step 59264999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       59265000   118530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53577e+03    2.37360e+04    1.66825e+04    1.40354e+03   -4.17089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28928e+03    1.41166e+05    4.73268e+05   -2.77018e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94580e+04   -2.87076e+06    5.66685e+05   -2.30408e+06    5.73749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.07749e+02    3.07852e+01    4.25310e-06


DD  step 59269999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       59270000   118540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53522e+03    2.41366e+04    1.68506e+04    1.42942e+03   -4.24690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15179e+03    1.40684e+05    4.73003e+05   -2.77196e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94891e+04   -2.86847e+06    5.67257e+05   -2.30122e+06    5.73812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.08017e+02    4.29791e+01    4.49147e-06


DD  step 59274999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       59275000   118550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54613e+03    2.34662e+04    1.64330e+04    1.51128e+03   -4.19415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22215e+03    1.41206e+05    4.75263e+05   -2.76797e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93604e+04   -2.87218e+06    5.63866e+05   -2.30831e+06    5.73882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09086e+02   -2.07419e+02    1.93658e+01    4.31680e-06


DD  step 59279999  vol min/aver 0.652  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       59280000   118560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57616e+03    2.38449e+04    1.65650e+04    1.43320e+03   -4.22983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30708e+03    1.41717e+05    4.72323e+05   -2.76719e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95613e+04   -2.86744e+06    5.64832e+05   -2.30261e+06    5.73952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.07301e+02    2.06955e+01    4.48060e-06


DD  step 59284999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       59285000   118570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55746e+03    2.40336e+04    1.65618e+04    1.39168e+03   -4.24628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37857e+03    1.40898e+05    4.74975e+05   -2.77132e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95665e+04   -2.86933e+06    5.66393e+05   -2.30293e+06    5.74012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.07920e+02    4.94118e+01    4.58568e-06


DD  step 59289999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       59290000   118580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27021e+03    2.37444e+04    1.64926e+04    1.42844e+03   -4.13914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32911e+03    1.41792e+05    4.73205e+05   -2.77345e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95066e+04   -2.87056e+06    5.64560e+05   -2.30600e+06    5.74086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.08239e+02    1.19145e+01    4.51038e-06


DD  step 59294999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       59295000   118590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64452e+03    2.41807e+04    1.65812e+04    1.38319e+03   -4.15089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34024e+03    1.41122e+05    4.73518e+05   -2.77186e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94922e+04   -2.87022e+06    5.66834e+05   -2.30338e+06    5.74155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10713e+02   -2.08001e+02    4.92077e+01    4.45751e-06


DD  step 59299999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       59300000   118600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59490e+03    2.35731e+04    1.65911e+04    1.42736e+03   -4.20580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31505e+03    1.41797e+05    4.71943e+05   -2.77429e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94567e+04   -2.87103e+06    5.65521e+05   -2.30550e+06    5.74219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08365e+02   -4.04915e+00    4.54185e-06


DD  step 59304999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       59305000   118610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53679e+03    2.38273e+04    1.66576e+04    1.31241e+03   -4.08096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20819e+03    1.41534e+05    4.71131e+05   -2.77160e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95182e+04   -2.87072e+06    5.66788e+05   -2.30393e+06    5.74284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10688e+02   -2.07962e+02   -6.28781e+01    4.38982e-06


DD  step 59309999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       59310000   118620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75145e+03    2.38591e+04    1.66896e+04    1.39245e+03   -4.25714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21987e+03    1.41592e+05    4.70630e+05   -2.77013e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95974e+04   -2.87040e+06    5.64854e+05   -2.30555e+06    5.74355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.07742e+02   -9.51169e+01    4.54897e-06


DD  step 59314999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       59315000   118630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55647e+03    2.39584e+04    1.66917e+04    1.41342e+03   -4.17735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14749e+03    1.41077e+05    4.72715e+05   -2.77099e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95253e+04   -2.87068e+06    5.63772e+05   -2.30691e+06    5.74425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09034e+02   -2.07871e+02   -3.19398e+01    4.41189e-06


DD  step 59319999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       59320000   118640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87591e+03    2.34889e+04    1.66251e+04    1.46338e+03   -4.20811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24850e+03    1.41739e+05    4.73405e+05   -2.77404e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91739e+04   -2.87346e+06    5.66534e+05   -2.30693e+06    5.74484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.08327e+02   -2.04887e+01    4.40400e-06


DD  step 59324999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       59325000   118650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45367e+03    2.36045e+04    1.66512e+04    1.44273e+03   -4.22343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34502e+03    1.41856e+05    4.70649e+05   -2.76594e+04   -3.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94077e+04   -2.86829e+06    5.64124e+05   -2.30417e+06    5.74552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09228e+02   -2.07115e+02   -2.13985e+01    4.42922e-06


DD  step 59329999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       59330000   118660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58036e+03    2.39931e+04    1.64860e+04    1.40571e+03   -4.22649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16444e+03    1.41454e+05    4.74345e+05   -2.77496e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.87146e+06    5.65994e+05   -2.30546e+06    5.74620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.08466e+02    6.53588e+01    4.45840e-06


DD  step 59334999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
       59335000   118670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48313e+03    2.36113e+04    1.65863e+04    1.37777e+03   -4.25040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17050e+03    1.41666e+05    4.71011e+05   -2.77466e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96763e+04   -2.87103e+06    5.64356e+05   -2.30668e+06    5.74684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09354e+02   -2.08421e+02   -3.94091e+01    4.50398e-06


DD  step 59339999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       59340000   118680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34934e+03    2.36757e+04    1.66328e+04    1.44537e+03   -4.03506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29751e+03    1.41336e+05    4.74108e+05   -2.76639e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95780e+04   -2.87003e+06    5.66593e+05   -2.30344e+06    5.74747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.07181e+02    4.58710e+01    4.58951e-06

Writing checkpoint, step 59344700 at Tue Sep 12 05:31:54 2023



DD  step 59344999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       59345000   118690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76810e+03    2.36250e+04    1.65296e+04    1.54547e+03   -4.20614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32916e+03    1.40785e+05    4.73790e+05   -2.76693e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93467e+04   -2.87057e+06    5.66886e+05   -2.30368e+06    5.74819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10741e+02   -2.07263e+02    2.76772e+00    4.31772e-06


DD  step 59349999  vol min/aver 0.663  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       59350000   118700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26199e+03    2.40386e+04    1.64329e+04    1.45947e+03   -4.24482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24501e+03    1.40980e+05    4.73423e+05   -2.77281e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93564e+04   -2.87408e+06    5.65246e+05   -2.30884e+06    5.74886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.08143e+02    3.89720e+01    4.43759e-06


DD  step 59354999  vol min/aver 0.668  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       59355000   118710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49408e+03    2.40966e+04    1.65631e+04    1.41684e+03   -4.23823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31936e+03    1.41267e+05    4.69593e+05   -2.76903e+04   -3.52477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95553e+04   -2.86839e+06    5.63855e+05   -2.30454e+06    5.74959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.07577e+02   -6.04124e+01    4.53772e-06


DD  step 59359999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       59360000   118720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74239e+03    2.44809e+04    1.65952e+04    1.44398e+03   -4.21125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27771e+03    1.40558e+05    4.72653e+05   -2.77546e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95373e+04   -2.86946e+06    5.66258e+05   -2.30320e+06    5.75022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.08540e+02   -3.66560e+01    4.50076e-06


DD  step 59364999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       59365000   118730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68094e+03    2.42589e+04    1.64933e+04    1.52473e+03   -4.14807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25651e+03    1.40768e+05    4.68670e+05   -2.77008e+04   -3.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91502e+04   -2.87096e+06    5.66807e+05   -2.30415e+06    5.75084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.07734e+02   -1.29829e+02    4.34963e-06


DD  step 59369999  vol min/aver 0.658  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       59370000   118740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54596e+03    2.41425e+04    1.65049e+04    1.37043e+03   -4.15306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30478e+03    1.41490e+05    4.70984e+05   -2.76981e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92459e+04   -2.86956e+06    5.65560e+05   -2.30400e+06    5.75150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.07694e+02   -7.87724e+00    4.45047e-06


DD  step 59374999  vol min/aver 0.680  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       59375000   118750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67404e+03    2.38284e+04    1.66733e+04    1.54999e+03   -4.10523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28740e+03    1.41077e+05    4.75492e+05   -2.77491e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94084e+04   -2.87132e+06    5.66449e+05   -2.30487e+06    5.75220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.08459e+02    7.67075e+01    4.32950e-06


DD  step 59379999  vol min/aver 0.661  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       59380000   118760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51252e+03    2.41525e+04    1.66645e+04    1.41129e+03   -4.20918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32255e+03    1.41241e+05    4.74580e+05   -2.77147e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94648e+04   -2.87048e+06    5.65875e+05   -2.30461e+06    5.75283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.07943e+02    4.66404e+01    4.45726e-06


DD  step 59384999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       59385000   118770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66496e+03    2.39850e+04    1.66955e+04    1.46366e+03   -4.18472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19284e+03    1.40889e+05    4.72748e+05   -2.77343e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91576e+04   -2.87189e+06    5.65723e+05   -2.30617e+06    5.75351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.08237e+02   -5.20784e+01    4.43384e-06


DD  step 59389999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       59390000   118780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60624e+03    2.37057e+04    1.66515e+04    1.36476e+03   -4.27191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42284e+03    1.41537e+05    4.73850e+05   -2.77064e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93458e+04   -2.87001e+06    5.68176e+05   -2.30183e+06    5.75413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11448e+02   -2.07819e+02    5.97040e+01    4.50548e-06


DD  step 59394999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       59395000   118790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27538e+03    2.38707e+04    1.65958e+04    1.49953e+03   -4.17422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32312e+03    1.41290e+05    4.73268e+05   -2.77280e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93283e+04   -2.87059e+06    5.63388e+05   -2.30720e+06    5.75488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08824e+02   -2.08141e+02    2.58075e+01    4.47681e-06


DD  step 59399999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       59400000   118800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17524e+03    2.33443e+04    1.66819e+04    1.45248e+03   -4.11675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40747e+03    1.41666e+05    4.71847e+05   -2.77489e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97772e+04   -2.87258e+06    5.64512e+05   -2.30807e+06    5.75548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.08455e+02    1.29600e+01    4.53774e-06


DD  step 59404999  vol min/aver 0.647  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       59405000   118810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52329e+03    2.39431e+04    1.67082e+04    1.47653e+03   -4.16720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27187e+03    1.41273e+05    4.72113e+05   -2.77543e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93911e+04   -2.87092e+06    5.63050e+05   -2.30787e+06    5.75621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08638e+02   -2.08536e+02    6.81979e+00    4.49872e-06


DD  step 59409999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       59410000   118820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45506e+03    2.41160e+04    1.63650e+04    1.38981e+03   -4.24559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31733e+03    1.41814e+05    4.70410e+05   -2.76631e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95116e+04   -2.86976e+06    5.64478e+05   -2.30528e+06    5.75684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.07171e+02   -5.84806e+01    4.55178e-06


DD  step 59414999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       59415000   118830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36373e+03    2.42606e+04    1.65179e+04    1.42750e+03   -4.27986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22531e+03    1.41953e+05    4.75703e+05   -2.77650e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94396e+04   -2.86824e+06    5.66264e+05   -2.30197e+06    5.75755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.08698e+02    1.09168e+02    4.38449e-06


DD  step 59419999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       59420000   118840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55235e+03    2.39183e+04    1.65943e+04    1.40737e+03   -4.18814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40928e+03    1.41522e+05    4.72082e+05   -2.77351e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93568e+04   -2.86770e+06    5.62892e+05   -2.30481e+06    5.75817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08552e+02   -2.08248e+02    2.51455e+01    4.41255e-06


DD  step 59424999  vol min/aver 0.673  load imb.: force  1.7%  pme mesh/force 0.558
           Step           Time
       59425000   118850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65176e+03    2.39416e+04    1.67407e+04    1.44990e+03   -4.14463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26891e+03    1.42013e+05    4.73746e+05   -2.77160e+04   -3.52700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93414e+04   -2.86571e+06    5.65569e+05   -2.30014e+06    5.75886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.07962e+02    7.68222e+01    4.42336e-06


DD  step 59429999  vol min/aver 0.671  load imb.: force  4.4%  pme mesh/force 0.571
           Step           Time
       59430000   118860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62170e+03    2.37090e+04    1.67401e+04    1.37663e+03   -4.23193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34446e+03    1.41296e+05    4.73219e+05   -2.77059e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.87046e+06    5.67394e+05   -2.30306e+06    5.75946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11020e+02   -2.07810e+02    1.14851e+01    4.35040e-06


DD  step 59434999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       59435000   118870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72592e+03    2.40752e+04    1.66077e+04    1.44921e+03   -4.14283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35619e+03    1.41113e+05    4.73922e+05   -2.77234e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95929e+04   -2.86990e+06    5.65838e+05   -2.30407e+06    5.76021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.08073e+02   -1.43627e+01    4.51651e-06


DD  step 59439999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       59440000   118880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50934e+03    2.39770e+04    1.67417e+04    1.47366e+03   -4.25106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14941e+03    1.41573e+05    4.71547e+05   -2.77183e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95059e+04   -2.87112e+06    5.64849e+05   -2.30628e+06    5.76081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.07997e+02   -2.65793e+01    4.38256e-06


DD  step 59444999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       59445000   118890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39913e+03    2.41953e+04    1.64976e+04    1.47052e+03   -4.15550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33059e+03    1.41712e+05    4.71927e+05   -2.77292e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97145e+04   -2.86737e+06    5.64892e+05   -2.30247e+06    5.76152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.08160e+02    6.91969e+01    4.38947e-06


DD  step 59449999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       59450000   118900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39675e+03    2.41105e+04    1.65634e+04    1.43529e+03   -4.09518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30860e+03    1.41493e+05    4.71828e+05   -2.76720e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.86954e+06    5.64730e+05   -2.30481e+06    5.76217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.07302e+02   -4.02932e+01    4.36843e-06


DD  step 59454999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       59455000   118910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69578e+03    2.42424e+04    1.66638e+04    1.42659e+03   -4.26055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39689e+03    1.41755e+05    4.73834e+05   -2.77513e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96053e+04   -2.86939e+06    5.66948e+05   -2.30244e+06    5.76286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.08492e+02    7.78363e+01    4.34206e-06


DD  step 59459999  vol min/aver 0.682  load imb.: force  4.1%  pme mesh/force 0.563
           Step           Time
       59460000   118920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66585e+03    2.33995e+04    1.67635e+04    1.38752e+03   -4.21846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30966e+03    1.41842e+05    4.72441e+05   -2.77059e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95356e+04   -2.87017e+06    5.63975e+05   -2.30619e+06    5.76351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09146e+02   -2.07811e+02   -2.48400e+01    4.43995e-06


DD  step 59464999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       59465000   118930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33299e+03    2.35470e+04    1.66568e+04    1.47708e+03   -4.11448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32584e+03    1.42032e+05    4.75629e+05   -2.76683e+04   -3.53352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94586e+04   -2.87084e+06    5.65117e+05   -2.30572e+06    5.76415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07247e+02    6.40631e+01    4.41885e-06


DD  step 59469999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       59470000   118940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20879e+03    2.36160e+04    1.66274e+04    1.49393e+03   -4.19458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39490e+03    1.41707e+05    4.73518e+05   -2.77204e+04   -3.53429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95492e+04   -2.87409e+06    5.67843e+05   -2.30624e+06    5.76485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11266e+02   -2.08028e+02    4.05864e+01    4.40916e-06

Writing checkpoint, step 59474600 at Tue Sep 12 05:46:54 2023



DD  step 59474999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       59475000   118950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67581e+03    2.37661e+04    1.65469e+04    1.51221e+03   -4.26996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31406e+03    1.41759e+05    4.72947e+05   -2.76805e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95851e+04   -2.86991e+06    5.64794e+05   -2.30512e+06    5.76553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.07431e+02   -3.26931e+01    4.49014e-06


DD  step 59479999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       59480000   118960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48345e+03    2.36014e+04    1.66215e+04    1.38812e+03   -4.10962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22879e+03    1.41794e+05    4.70074e+05   -2.77439e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.86919e+06    5.67616e+05   -2.30157e+06    5.76616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11142e+02   -2.08381e+02   -3.94609e+01    4.47054e-06


DD  step 59484999  vol min/aver 0.646  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       59485000   118970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51166e+03    2.43935e+04    1.64861e+04    1.36436e+03   -4.24359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34226e+03    1.41367e+05    4.72710e+05   -2.77377e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.87075e+06    5.64748e+05   -2.30600e+06    5.76686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.08287e+02    1.48130e+01    4.40351e-06


DD  step 59489999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       59490000   118980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28028e+03    2.39533e+04    1.64301e+04    1.31222e+03   -4.13956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35723e+03    1.42034e+05    4.74111e+05   -2.77438e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94439e+04   -2.87192e+06    5.64178e+05   -2.30774e+06    5.76755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.08378e+02    4.66275e+01    4.51365e-06


DD  step 59494999  vol min/aver 0.654  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       59495000   118990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47332e+03    2.39686e+04    1.66954e+04    1.42632e+03   -4.14234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42866e+03    1.40823e+05    4.72115e+05   -2.76865e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93597e+04   -2.86748e+06    5.65143e+05   -2.30234e+06    5.76820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.07520e+02    1.59764e+01    4.60658e-06


DD  step 59499999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       59500000   119000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68946e+03    2.40936e+04    1.64272e+04    1.38930e+03   -4.19131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21456e+03    1.40725e+05    4.71534e+05   -2.77119e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95702e+04   -2.87063e+06    5.66315e+05   -2.30431e+06    5.76887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.07900e+02   -4.72284e+01    4.42740e-06


DD  step 59504999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       59505000   119010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64868e+03    2.39953e+04    1.65995e+04    1.38795e+03   -4.31473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21775e+03    1.41330e+05    4.73102e+05   -2.76999e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95143e+04   -2.87137e+06    5.65042e+05   -2.30633e+06    5.76955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.07720e+02   -5.91127e+01    4.41495e-06


DD  step 59509999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       59510000   119020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43109e+03    2.37708e+04    1.65757e+04    1.49340e+03   -4.17529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37707e+03    1.41659e+05    4.74370e+05   -2.77281e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93614e+04   -2.87016e+06    5.63613e+05   -2.30655e+06    5.77023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08947e+02   -2.08144e+02    8.09915e+01    4.36954e-06


DD  step 59514999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       59515000   119030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39986e+03    2.40756e+04    1.68106e+04    1.36951e+03   -4.28833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22304e+03    1.41697e+05    4.75954e+05   -2.77765e+04   -3.53810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93826e+04   -2.87525e+06    5.64946e+05   -2.31031e+06    5.77090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.08870e+02    6.50514e+01    4.56229e-06


DD  step 59519999  vol min/aver 0.692  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       59520000   119040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30180e+03    2.39036e+04    1.65024e+04    1.43221e+03   -4.27507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28960e+03    1.41874e+05    4.73081e+05   -2.76764e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93009e+04   -2.87068e+06    5.62708e+05   -2.30797e+06    5.77159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08452e+02   -2.07369e+02   -1.52725e+01    4.38538e-06


DD  step 59524999  vol min/aver 0.650  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       59525000   119050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38913e+03    2.34397e+04    1.64302e+04    1.48690e+03   -4.25355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38509e+03    1.41882e+05    4.71369e+05   -2.76736e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95295e+04   -2.87128e+06    5.64878e+05   -2.30640e+06    5.77228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.07328e+02   -3.42970e+00    4.39777e-06


DD  step 59529999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       59530000   119060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21081e+03    2.44435e+04    1.66181e+04    1.44431e+03   -4.28100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25139e+03    1.41528e+05    4.73139e+05   -2.77272e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95930e+04   -2.87281e+06    5.65768e+05   -2.30704e+06    5.77295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.08130e+02   -1.33097e+01    4.54982e-06


DD  step 59534999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       59535000   119070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25582e+03    2.38891e+04    1.64399e+04    1.41113e+03   -4.19137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30016e+03    1.41654e+05    4.71526e+05   -2.77524e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96150e+04   -2.87209e+06    5.64928e+05   -2.30716e+06    5.77362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.08507e+02   -9.23134e+00    4.42261e-06


DD  step 59539999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       59540000   119080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28725e+03    2.39459e+04    1.65977e+04    1.42447e+03   -4.21969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19187e+03    1.41313e+05    4.75399e+05   -2.77594e+04   -3.53467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91991e+04   -2.87329e+06    5.63814e+05   -2.30947e+06    5.77431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09058e+02   -2.08613e+02    8.47338e+01    4.44413e-06


DD  step 59544999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       59545000   119090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63231e+03    2.39317e+04    1.65586e+04    1.44322e+03   -4.30027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31951e+03    1.41934e+05    4.73068e+05   -2.76848e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93943e+04   -2.87290e+06    5.63715e+05   -2.30919e+06    5.77501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09004e+02   -2.07494e+02   -1.40200e+01    4.29732e-06


DD  step 59549999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       59550000   119100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00800e+03    2.41047e+04    1.66488e+04    1.33108e+03   -4.17086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12056e+03    1.41288e+05    4.72100e+05   -2.77127e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94746e+04   -2.87030e+06    5.66077e+05   -2.30422e+06    5.77572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.07913e+02   -5.49541e+01    4.54960e-06


DD  step 59554999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       59555000   119110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42577e+03    2.37793e+04    1.67755e+04    1.41930e+03   -4.21563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34174e+03    1.41574e+05    4.70780e+05   -2.77245e+04   -3.52465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93217e+04   -2.86717e+06    5.66441e+05   -2.30073e+06    5.77636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.08090e+02   -1.93071e+01    4.36462e-06


DD  step 59559999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       59560000   119120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26489e+03    2.36722e+04    1.66178e+04    1.40382e+03   -4.12848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40746e+03    1.42092e+05    4.71505e+05   -2.76823e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94074e+04   -2.87110e+06    5.64124e+05   -2.30698e+06    5.77706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.07457e+02   -8.84779e+00    4.38640e-06


DD  step 59564999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       59565000   119130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46500e+03    2.39603e+04    1.65901e+04    1.35857e+03   -4.26141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25413e+03    1.41654e+05    4.73423e+05   -2.76645e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95723e+04   -2.87143e+06    5.65312e+05   -2.30612e+06    5.77770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09879e+02   -2.07190e+02   -1.92209e+01    4.43578e-06


DD  step 59569999  vol min/aver 0.651  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       59570000   119140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35880e+03    2.38322e+04    1.65631e+04    1.45262e+03   -4.16308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24629e+03    1.41583e+05    4.72229e+05   -2.76956e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94581e+04   -2.86965e+06    5.64434e+05   -2.30522e+06    5.77842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.07657e+02    1.57867e+01    4.40562e-06


DD  step 59574999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       59575000   119150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59640e+03    2.39011e+04    1.66471e+04    1.46619e+03   -4.20791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38421e+03    1.41627e+05    4.73090e+05   -2.77510e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93441e+04   -2.87152e+06    5.66764e+05   -2.30476e+06    5.77910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10674e+02   -2.08486e+02    5.20358e+01    4.42785e-06


DD  step 59579999  vol min/aver 0.660  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       59580000   119160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40295e+03    2.37552e+04    1.66397e+04    1.45925e+03   -4.35120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34180e+03    1.41958e+05    4.71986e+05   -2.77065e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94588e+04   -2.87002e+06    5.63626e+05   -2.30639e+06    5.77979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08955e+02   -2.07819e+02   -7.02910e+00    4.52189e-06


DD  step 59584999  vol min/aver 0.647  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       59585000   119170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60405e+03    2.37127e+04    1.66616e+04    1.44499e+03   -4.18465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38941e+03    1.41692e+05    4.70900e+05   -2.76812e+04   -3.52488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95092e+04   -2.86684e+06    5.66655e+05   -2.30018e+06    5.78040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.07440e+02   -2.61188e+01    4.62836e-06


DD  step 59589999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       59590000   119180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62440e+03    2.41594e+04    1.66718e+04    1.52322e+03   -4.25746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24763e+03    1.41167e+05    4.69997e+05   -2.76904e+04   -3.52299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93804e+04   -2.86616e+06    5.66583e+05   -2.29958e+06    5.78112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.07579e+02   -1.12165e+01    4.47875e-06


DD  step 59594999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       59595000   119190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53310e+03    2.36706e+04    1.67722e+04    1.48855e+03   -4.19979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28689e+03    1.41608e+05    4.71814e+05   -2.77293e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96347e+04   -2.86890e+06    5.65646e+05   -2.30326e+06    5.78178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.08162e+02    4.79355e+00    4.37984e-06


DD  step 59599999  vol min/aver 0.687  load imb.: force  4.2%  pme mesh/force 0.572
           Step           Time
       59600000   119200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17009e+03    2.40505e+04    1.65314e+04    1.49970e+03   -4.28620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46939e+03    1.41723e+05    4.73338e+05   -2.77255e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94772e+04   -2.86945e+06    5.62527e+05   -2.30692e+06    5.78248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08352e+02   -2.08104e+02    7.97066e+01    4.38313e-06

Writing checkpoint, step 59604350 at Tue Sep 12 06:01:54 2023



DD  step 59604999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       59605000   119210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45073e+03    2.33544e+04    1.65167e+04    1.48435e+03   -4.16248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37192e+03    1.41863e+05    4.73707e+05   -2.77619e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93123e+04   -2.87312e+06    5.66319e+05   -2.30680e+06    5.78309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.08651e+02    2.26377e+01    4.50784e-06


DD  step 59609999  vol min/aver 0.642  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       59610000   119220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55987e+03    2.39537e+04    1.66681e+04    1.36008e+03   -4.20681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35865e+03    1.41858e+05    4.73000e+05   -2.77092e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94075e+04   -2.87007e+06    5.65183e+05   -2.30488e+06    5.78378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.07859e+02    1.88788e+01    4.47109e-06


DD  step 59614999  vol min/aver 0.640  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       59615000   119230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59769e+03    2.42322e+04    1.65361e+04    1.45319e+03   -4.31306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26742e+03    1.41551e+05    4.68758e+05   -2.77275e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93819e+04   -2.86960e+06    5.66356e+05   -2.30324e+06    5.78441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.08134e+02   -8.37420e+01    4.58554e-06


DD  step 59619999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       59620000   119240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45537e+03    2.39749e+04    1.65611e+04    1.42073e+03   -4.38922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16042e+03    1.41692e+05    4.76358e+05   -2.77135e+04   -3.53538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96890e+04   -2.87217e+06    5.63915e+05   -2.30826e+06    5.78511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.07924e+02    6.56620e+01    4.54259e-06


DD  step 59624999  vol min/aver 0.642  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       59625000   119250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44557e+03    2.37548e+04    1.67712e+04    1.45547e+03   -4.21837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36008e+03    1.41497e+05    4.73812e+05   -2.77377e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93795e+04   -2.87165e+06    5.67018e+05   -2.30463e+06    5.78571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10814e+02   -2.08287e+02    5.60956e+01    4.59582e-06


DD  step 59629999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       59630000   119260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25939e+03    2.43220e+04    1.64206e+04    1.48661e+03   -4.27041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33149e+03    1.41607e+05    4.72819e+05   -2.77101e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94788e+04   -2.86954e+06    5.66083e+05   -2.30346e+06    5.78638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.07873e+02    3.62976e+01    4.59924e-06


DD  step 59634999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       59635000   119270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30576e+03    2.38701e+04    1.65798e+04    1.42583e+03   -4.32832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40986e+03    1.41607e+05    4.72051e+05   -2.77390e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.86990e+06    5.66607e+05   -2.30329e+06    5.78703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10588e+02   -2.08307e+02    4.10637e+01    4.50968e-06


DD  step 59639999  vol min/aver 0.698  load imb.: force  1.6%  pme mesh/force 0.553
           Step           Time
       59640000   119280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53112e+03    2.42289e+04    1.66903e+04    1.34675e+03   -4.21946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41324e+03    1.41648e+05    4.70377e+05   -2.77121e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95034e+04   -2.86831e+06    5.67194e+05   -2.30112e+06    5.78774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.07903e+02   -2.84302e+01    4.59733e-06


DD  step 59644999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       59645000   119290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47411e+03    2.40912e+04    1.65661e+04    1.47954e+03   -4.26903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17623e+03    1.41234e+05    4.71299e+05   -2.77116e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95895e+04   -2.86771e+06    5.66338e+05   -2.30138e+06    5.78837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.07896e+02   -3.00926e+01    4.49157e-06


DD  step 59649999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       59650000   119300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64494e+03    2.36510e+04    1.66913e+04    1.50007e+03   -4.27882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.56563e+03    1.41724e+05    4.72066e+05   -2.76703e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93378e+04   -2.86853e+06    5.67292e+05   -2.30124e+06    5.78904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10964e+02   -2.07278e+02   -1.43018e+01    4.49638e-06


DD  step 59654999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       59655000   119310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73569e+03    2.41883e+04    1.67606e+04    1.38358e+03   -4.28392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31726e+03    1.41460e+05    4.70783e+05   -2.77400e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95209e+04   -2.87035e+06    5.66843e+05   -2.30351e+06    5.78974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.08322e+02   -6.08232e+01    4.43639e-06


DD  step 59659999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       59660000   119320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44551e+03    2.36770e+04    1.65811e+04    1.39935e+03   -4.27060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27586e+03    1.41392e+05    4.74658e+05   -2.77052e+04   -3.53369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93688e+04   -2.87287e+06    5.65509e+05   -2.30736e+06    5.79039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.07800e+02   -7.48773e+00    4.48966e-06


DD  step 59664999  vol min/aver 0.690  load imb.: force  7.0%  pme mesh/force 0.598
           Step           Time
       59665000   119330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66607e+03    2.38365e+04    1.65845e+04    1.31504e+03   -4.13986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34688e+03    1.41546e+05    4.73263e+05   -2.76548e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95377e+04   -2.86937e+06    5.67329e+05   -2.30204e+06    5.79112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10984e+02   -2.07046e+02   -2.68355e+01    4.48433e-06


DD  step 59669999  vol min/aver 0.669  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       59670000   119340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48762e+03    2.37039e+04    1.64259e+04    1.40865e+03   -4.13024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46929e+03    1.41368e+05    4.70206e+05   -2.77101e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93287e+04   -2.87282e+06    5.66125e+05   -2.30670e+06    5.79175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07874e+02   -5.68014e+01    4.43089e-06


DD  step 59674999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       59675000   119350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42509e+03    2.37997e+04    1.63974e+04    1.29528e+03   -4.19377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47224e+03    1.41396e+05    4.73333e+05   -2.77611e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94299e+04   -2.87383e+06    5.64340e+05   -2.30949e+06    5.79243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.08639e+02    2.48187e+01    4.51693e-06


DD  step 59679999  vol min/aver 0.657  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       59680000   119360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41439e+03    2.36888e+04    1.65097e+04    1.49226e+03   -4.18210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37202e+03    1.41838e+05    4.73602e+05   -2.77366e+04   -3.53288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95687e+04   -2.87232e+06    5.65877e+05   -2.30644e+06    5.79308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.08270e+02    4.40925e+01    4.44460e-06


DD  step 59684999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       59685000   119370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36264e+03    2.45970e+04    1.66611e+04    1.43901e+03   -4.31881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23816e+03    1.41351e+05    4.69441e+05   -2.76157e+04   -3.52243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95569e+04   -2.86572e+06    5.66865e+05   -2.29885e+06    5.79377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10730e+02   -2.06461e+02   -4.19259e+01    4.46310e-06


DD  step 59689999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       59690000   119380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65573e+03    2.38740e+04    1.66986e+04    1.43288e+03   -4.29062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27145e+03    1.41109e+05    4.73796e+05   -2.76849e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97025e+04   -2.87198e+06    5.66033e+05   -2.30595e+06    5.79444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.07496e+02    2.09588e+01    4.54128e-06


DD  step 59694999  vol min/aver 0.687  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       59695000   119390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58529e+03    2.38516e+04    1.63958e+04    1.42519e+03   -4.26547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28854e+03    1.41972e+05    4.72085e+05   -2.77198e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93316e+04   -2.86947e+06    5.65943e+05   -2.30353e+06    5.79513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.08020e+02    3.42803e+01    4.57087e-06


DD  step 59699999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       59700000   119400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33791e+03    2.39495e+04    1.65901e+04    1.47278e+03   -4.35512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38200e+03    1.42046e+05    4.73164e+05   -2.77364e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93360e+04   -2.87064e+06    5.66022e+05   -2.30462e+06    5.79579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.08267e+02    2.97157e+01    4.50003e-06


DD  step 59704999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       59705000   119410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65756e+03    2.39058e+04    1.66389e+04    1.38904e+03   -4.20002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32417e+03    1.41579e+05    4.75147e+05   -2.77512e+04   -3.53369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93133e+04   -2.87169e+06    5.63566e+05   -2.30813e+06    5.79651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08922e+02   -2.08490e+02    1.95182e+01    4.42069e-06


DD  step 59709999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       59710000   119420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95836e+03    2.37955e+04    1.64334e+04    1.56004e+03   -4.23827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13862e+03    1.41172e+05    4.72665e+05   -2.77089e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.87018e+06    5.65755e+05   -2.30442e+06    5.79712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.07855e+02   -3.94702e+01    4.44691e-06


DD  step 59714999  vol min/aver 0.664  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       59715000   119430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45648e+03    2.38769e+04    1.65764e+04    1.41770e+03   -4.21397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22380e+03    1.41824e+05    4.74916e+05   -2.77680e+04   -3.53590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94092e+04   -2.87419e+06    5.66525e+05   -2.30766e+06    5.79777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.08743e+02    1.96921e+01    4.37254e-06


DD  step 59719999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       59720000   119440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57704e+03    2.37053e+04    1.64529e+04    1.44314e+03   -4.17450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38558e+03    1.41675e+05    4.76380e+05   -2.77030e+04   -3.53646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94684e+04   -2.87325e+06    5.67262e+05   -2.30599e+06    5.79843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10948e+02   -2.07767e+02    4.03040e+01    4.47351e-06


DD  step 59724999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       59725000   119450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54278e+03    2.39666e+04    1.67372e+04    1.42360e+03   -4.25913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33577e+03    1.40708e+05    4.71734e+05   -2.76846e+04   -3.52470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94314e+04   -2.86676e+06    5.65871e+05   -2.30089e+06    5.79910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.07492e+02    5.85869e+01    4.45171e-06


DD  step 59729999  vol min/aver 0.654  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       59730000   119460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42600e+03    2.39043e+04    1.66615e+04    1.40585e+03   -4.23048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36425e+03    1.41100e+05    4.70066e+05   -2.77103e+04   -3.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94168e+04   -2.86896e+06    5.67071e+05   -2.30188e+06    5.79973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.07876e+02   -3.41632e+01    4.42973e-06

Writing checkpoint, step 59734050 at Tue Sep 12 06:16:54 2023



DD  step 59734999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       59735000   119470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33210e+03    2.43265e+04    1.64620e+04    1.42523e+03   -4.22607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19953e+03    1.41438e+05    4.71772e+05   -2.76939e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94619e+04   -2.86959e+06    5.67530e+05   -2.30206e+06    5.80046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11094e+02   -2.07630e+02   -1.02524e+01    4.42589e-06


DD  step 59739999  vol min/aver 0.653  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       59740000   119480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56938e+03    2.40081e+04    1.67634e+04    1.41760e+03   -4.20148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24098e+03    1.41521e+05    4.71939e+05   -2.77306e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95550e+04   -2.87112e+06    5.66517e+05   -2.30460e+06    5.80114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.08180e+02    1.40684e+01    4.46970e-06


DD  step 59744999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       59745000   119490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45564e+03    2.35966e+04    1.66167e+04    1.36797e+03   -4.22328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46079e+03    1.41583e+05    4.70432e+05   -2.77209e+04   -3.52566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93965e+04   -2.86870e+06    5.65500e+05   -2.30320e+06    5.80178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.08035e+02   -6.35727e-01    4.48699e-06


DD  step 59749999  vol min/aver 0.646  load imb.: force  3.8%  pme mesh/force 0.579
           Step           Time
       59750000   119500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38178e+03    2.32286e+04    1.66837e+04    1.49354e+03   -4.06417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36295e+03    1.41381e+05    4.72761e+05   -2.76886e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93473e+04   -2.87205e+06    5.67854e+05   -2.30419e+06    5.80243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11272e+02   -2.07552e+02   -9.55261e+00    4.52588e-06


DD  step 59754999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       59755000   119510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56388e+03    2.36050e+04    1.63077e+04    1.44770e+03   -4.17085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24313e+03    1.41211e+05    4.68379e+05   -2.77555e+04   -3.52481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94229e+04   -2.87055e+06    5.63644e+05   -2.30691e+06    5.80310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.08554e+02   -9.64998e+01    4.31228e-06


DD  step 59759999  vol min/aver 0.658  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       59760000   119520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57374e+03    2.40625e+04    1.65182e+04    1.41978e+03   -4.15237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22159e+03    1.40946e+05    4.70705e+05   -2.77401e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91196e+04   -2.87080e+06    5.66046e+05   -2.30475e+06    5.80378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.08323e+02   -3.31192e+01    4.38485e-06


DD  step 59764999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       59765000   119530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63732e+03    2.40630e+04    1.66459e+04    1.44226e+03   -4.05914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26548e+03    1.40750e+05    4.71047e+05   -2.76814e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92635e+04   -2.87019e+06    5.67301e+05   -2.30289e+06    5.80442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10969e+02   -2.07444e+02   -7.55421e+01    4.40651e-06


DD  step 59769999  vol min/aver 0.673  load imb.: force  3.7%  pme mesh/force 0.571
           Step           Time
       59770000   119540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45906e+03    2.44536e+04    1.65222e+04    1.45208e+03   -4.23032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25724e+03    1.41238e+05    4.73837e+05   -2.76785e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96658e+04   -2.86798e+06    5.64430e+05   -2.30355e+06    5.80514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.07401e+02    2.83475e+01    4.36184e-06


DD  step 59774999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       59775000   119550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25702e+03    2.39505e+04    1.65824e+04    1.48268e+03   -4.18459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26374e+03    1.41481e+05    4.71667e+05   -2.77076e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96474e+04   -2.87206e+06    5.65641e+05   -2.30642e+06    5.80571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.07837e+02   -2.52581e+01    4.48794e-06


DD  step 59779999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       59780000   119560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59981e+03    2.35796e+04    1.65137e+04    1.41827e+03   -4.15230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22849e+03    1.41351e+05    4.71769e+05   -2.77040e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92600e+04   -2.87278e+06    5.65376e+05   -2.30741e+06    5.80633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.07782e+02   -5.90314e+01    4.49350e-06


DD  step 59784999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       59785000   119570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58521e+03    2.37811e+04    1.66049e+04    1.46566e+03   -4.26377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23616e+03    1.41566e+05    4.72358e+05   -2.76794e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93763e+04   -2.86926e+06    5.65563e+05   -2.30370e+06    5.80706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.07413e+02   -3.39779e+01    4.32871e-06


DD  step 59789999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       59790000   119580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35685e+03    2.38195e+04    1.65330e+04    1.44664e+03   -4.21625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42626e+03    1.41381e+05    4.72075e+05   -2.76800e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94604e+04   -2.87181e+06    5.66385e+05   -2.30543e+06    5.80771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.07423e+02   -1.92439e+01    4.40481e-06


DD  step 59794999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       59795000   119590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45960e+03    2.38146e+04    1.64499e+04    1.39454e+03   -4.22638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32032e+03    1.41760e+05    4.72077e+05   -2.77270e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96006e+04   -2.86904e+06    5.65380e+05   -2.30366e+06    5.80838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.08126e+02   -6.54211e+00    4.37244e-06


DD  step 59799999  vol min/aver 0.654  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       59800000   119600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53753e+03    2.36096e+04    1.65104e+04    1.46750e+03   -4.08875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29505e+03    1.41327e+05    4.68419e+05   -2.77033e+04   -3.52416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91909e+04   -2.86960e+06    5.67393e+05   -2.30221e+06    5.80900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11019e+02   -2.07772e+02   -7.47725e+01    4.47595e-06


DD  step 59804999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       59805000   119610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74402e+03    2.37639e+04    1.65141e+04    1.41799e+03   -4.19640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36603e+03    1.41300e+05    4.73387e+05   -2.77412e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92437e+04   -2.87129e+06    5.66638e+05   -2.30465e+06    5.80974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.08339e+02    2.01174e+01    4.37727e-06


DD  step 59809999  vol min/aver 0.692  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       59810000   119620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62848e+03    2.41682e+04    1.63686e+04    1.44151e+03   -4.19770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23456e+03    1.41291e+05    4.73459e+05   -2.77119e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95328e+04   -2.86962e+06    5.66203e+05   -2.30342e+06    5.81039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.07900e+02    4.45627e+01    4.42870e-06


DD  step 59814999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       59815000   119630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70604e+03    2.42192e+04    1.65582e+04    1.46427e+03   -4.37829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27646e+03    1.40875e+05    4.72799e+05   -2.76479e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94806e+04   -2.86837e+06    5.65919e+05   -2.30245e+06    5.81103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.06942e+02   -2.99399e+01    4.58640e-06


DD  step 59819999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       59820000   119640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50419e+03    2.40403e+04    1.64365e+04    1.44949e+03   -4.13262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23705e+03    1.41524e+05    4.71826e+05   -2.76573e+04   -3.52528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95184e+04   -2.86653e+06    5.64438e+05   -2.30209e+06    5.81167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.07082e+02   -1.66709e+01    4.47174e-06


DD  step 59824999  vol min/aver 0.683  load imb.: force  4.0%  pme mesh/force 0.578
           Step           Time
       59825000   119650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64998e+03    2.38460e+04    1.65186e+04    1.42815e+03   -4.29740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22695e+03    1.40938e+05    4.74074e+05   -2.77352e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94262e+04   -2.86902e+06    5.63248e+05   -2.30577e+06    5.81234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08748e+02   -2.08250e+02    6.41701e+01    4.36243e-06


DD  step 59829999  vol min/aver 0.688  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       59830000   119660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57775e+03    2.41486e+04    1.64233e+04    1.36716e+03   -4.24973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08939e+03    1.41715e+05    4.73703e+05   -2.77265e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.87231e+06    5.66953e+05   -2.30536e+06    5.81298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.08119e+02   -2.71511e+01    4.44731e-06


DD  step 59834999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       59835000   119670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56812e+03    2.38221e+04    1.65086e+04    1.36437e+03   -4.24826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19919e+03    1.41624e+05    4.72443e+05   -2.77275e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93267e+04   -2.87054e+06    5.64001e+05   -2.30654e+06    5.81362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09160e+02   -2.08134e+02   -5.38326e+00    4.49701e-06


DD  step 59839999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       59840000   119680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51333e+03    2.41576e+04    1.65750e+04    1.34398e+03   -4.14650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25294e+03    1.41802e+05    4.70864e+05   -2.76647e+04   -3.52645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94795e+04   -2.86828e+06    5.66122e+05   -2.30216e+06    5.81431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.07194e+02   -7.14732e+01    4.56952e-06


DD  step 59844999  vol min/aver 0.674  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
       59845000   119690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35513e+03    2.39425e+04    1.63474e+04    1.42714e+03   -4.07045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28534e+03    1.41363e+05    4.76851e+05   -2.77229e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94919e+04   -2.87018e+06    5.66298e+05   -2.30388e+06    5.81498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.08065e+02    1.63888e+02    4.46684e-06


DD  step 59849999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       59850000   119700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46138e+03    2.38030e+04    1.65217e+04    1.39863e+03   -4.29998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40823e+03    1.41025e+05    4.74075e+05   -2.77332e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95256e+04   -2.87137e+06    5.64903e+05   -2.30646e+06    5.81565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.08220e+02    4.13518e+01    4.47428e-06


DD  step 59854999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       59855000   119710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57334e+03    2.35451e+04    1.64140e+04    1.45920e+03   -4.23916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39353e+03    1.41568e+05    4.75032e+05   -2.77084e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95692e+04   -2.87072e+06    5.64330e+05   -2.30639e+06    5.81635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.07848e+02    2.58397e+01    4.40316e-06


DD  step 59859999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       59860000   119720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56341e+03    2.40377e+04    1.66187e+04    1.40031e+03   -4.25983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34273e+03    1.41451e+05    4.70986e+05   -2.76731e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92577e+04   -2.87056e+06    5.66704e+05   -2.30385e+06    5.81697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.07320e+02   -4.76003e+01    4.42908e-06

Writing checkpoint, step 59863800 at Tue Sep 12 06:31:54 2023



DD  step 59864999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       59865000   119730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37317e+03    2.38362e+04    1.67210e+04    1.39266e+03   -4.26857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28829e+03    1.41008e+05    4.72100e+05   -2.76664e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98714e+04   -2.86924e+06    5.66157e+05   -2.30308e+06    5.81761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.07219e+02   -1.73311e+01    4.28690e-06


DD  step 59869999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       59870000   119740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60860e+03    2.39956e+04    1.65782e+04    1.35478e+03   -4.21484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34884e+03    1.40809e+05    4.71896e+05   -2.76530e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93340e+04   -2.87341e+06    5.65042e+05   -2.30837e+06    5.81834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.07019e+02   -9.52225e+01    4.38943e-06


DD  step 59874999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       59875000   119750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78202e+03    2.36499e+04    1.67234e+04    1.31870e+03   -4.35352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21388e+03    1.41484e+05    4.70504e+05   -2.76914e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94569e+04   -2.87234e+06    5.66585e+05   -2.30576e+06    5.81895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.07593e+02   -9.95766e+01    4.56412e-06


DD  step 59879999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       59880000   119760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53957e+03    2.41110e+04    1.67498e+04    1.41642e+03   -4.28520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28323e+03    1.41702e+05    4.70627e+05   -2.77174e+04   -3.52465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97864e+04   -2.86643e+06    5.65825e+05   -2.30061e+06    5.81968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.07983e+02   -4.22224e+01    4.42707e-06


DD  step 59884999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
       59885000   119770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93935e+03    2.41257e+04    1.64506e+04    1.34865e+03   -4.22907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27425e+03    1.41526e+05    4.74315e+05   -2.77130e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94444e+04   -2.86733e+06    5.65169e+05   -2.30216e+06    5.82042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.07918e+02    5.87681e+01    4.42757e-06


DD  step 59889999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       59890000   119780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27091e+03    2.40370e+04    1.65941e+04    1.36108e+03   -4.14039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32641e+03    1.41857e+05    4.73944e+05   -2.77121e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94440e+04   -2.87087e+06    5.66685e+05   -2.30419e+06    5.82103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.07904e+02   -3.62518e-01    4.44145e-06


DD  step 59894999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       59895000   119790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36997e+03    2.34208e+04    1.66922e+04    1.41718e+03   -4.35242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36338e+03    1.41040e+05    4.70031e+05   -2.77769e+04   -3.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93411e+04   -2.87048e+06    5.63072e+05   -2.30741e+06    5.82170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08651e+02   -2.08876e+02   -2.54333e+01    4.33434e-06


DD  step 59899999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.583
           Step           Time
       59900000   119800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64877e+03    2.42094e+04    1.66469e+04    1.57841e+03   -4.21682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25513e+03    1.41010e+05    4.72075e+05   -2.77890e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94392e+04   -2.86850e+06    5.66808e+05   -2.30169e+06    5.82235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.09057e+02    3.26729e+01    4.49820e-06


DD  step 59904999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       59905000   119810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46820e+03    2.37366e+04    1.65056e+04    1.45334e+03   -4.14868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35863e+03    1.41453e+05    4.71662e+05   -2.76978e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95144e+04   -2.86953e+06    5.65076e+05   -2.30445e+06    5.82304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.07689e+02   -4.27272e+01    4.41988e-06


DD  step 59909999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       59910000   119820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37916e+03    2.39714e+04    1.64323e+04    1.38420e+03   -4.32870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22633e+03    1.41346e+05    4.75063e+05   -2.77356e+04   -3.53560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94811e+04   -2.87438e+06    5.64194e+05   -2.31019e+06    5.82371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.08256e+02    2.72566e+01    4.36619e-06


DD  step 59914999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       59915000   119830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37849e+03    2.39270e+04    1.66750e+04    1.48049e+03   -4.22818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19959e+03    1.41281e+05    4.74255e+05   -2.77275e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94883e+04   -2.87002e+06    5.64905e+05   -2.30511e+06    5.82435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.08134e+02    3.98156e+01    4.45784e-06


DD  step 59919999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       59920000   119840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51091e+03    2.38601e+04    1.66127e+04    1.41538e+03   -4.24804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40778e+03    1.41656e+05    4.72893e+05   -2.77542e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94058e+04   -2.87327e+06    5.64070e+05   -2.30920e+06    5.82504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.08535e+02    1.97508e+01    4.45516e-06


DD  step 59924999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       59925000   119850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43504e+03    2.41871e+04    1.65361e+04    1.40908e+03   -4.25017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07448e+03    1.40865e+05    4.71313e+05   -2.77194e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96993e+04   -2.87015e+06    5.66249e+05   -2.30390e+06    5.82567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.08013e+02   -4.67007e+01    4.39317e-06


DD  step 59929999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       59930000   119860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69259e+03    2.40615e+04    1.68602e+04    1.42877e+03   -4.45169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21550e+03    1.41669e+05    4.72476e+05   -2.77223e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96339e+04   -2.87013e+06    5.65282e+05   -2.30485e+06    5.82635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.08056e+02   -5.06503e+00    4.39866e-06


DD  step 59934999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       59935000   119870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85564e+03    2.41334e+04    1.65192e+04    1.40284e+03   -4.20236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24762e+03    1.40885e+05    4.70033e+05   -2.76865e+04   -3.52507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96097e+04   -2.86827e+06    5.64405e+05   -2.30387e+06    5.82705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.07520e+02   -8.91267e+01    4.42201e-06


DD  step 59939999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       59940000   119880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63929e+03    2.36641e+04    1.67021e+04    1.51950e+03   -4.25157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20595e+03    1.40580e+05    4.74374e+05   -2.77386e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94690e+04   -2.87138e+06    5.65460e+05   -2.30592e+06    5.82762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.08301e+02    6.52980e+01    4.28359e-06


DD  step 59944999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       59945000   119890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89264e+03    2.34588e+04    1.66995e+04    1.50006e+03   -4.25367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17742e+03    1.41102e+05    4.71378e+05   -2.77005e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94680e+04   -2.87275e+06    5.66696e+05   -2.30606e+06    5.82825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.07730e+02   -9.95620e+01    4.39503e-06


DD  step 59949999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       59950000   119900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57164e+03    2.38454e+04    1.66614e+04    1.52087e+03   -4.24777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36469e+03    1.41096e+05    4.73724e+05   -2.76860e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96444e+04   -2.86874e+06    5.65854e+05   -2.30289e+06    5.82895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07513e+02    2.85128e+01    4.50128e-06


DD  step 59954999  vol min/aver 0.676  load imb.: force  3.4%  pme mesh/force 0.572
           Step           Time
       59955000   119910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57780e+03    2.40960e+04    1.65475e+04    1.43785e+03   -4.27813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16908e+03    1.41567e+05    4.72111e+05   -2.76721e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97175e+04   -2.86905e+06    5.65260e+05   -2.30379e+06    5.82961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.07305e+02   -3.36297e+01    4.53787e-06


DD  step 59959999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       59960000   119920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60683e+03    2.37944e+04    1.65094e+04    1.47420e+03   -4.28841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16449e+03    1.41273e+05    4.73643e+05   -2.77150e+04   -3.53490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93432e+04   -2.87510e+06    5.65626e+05   -2.30947e+06    5.83025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.07947e+02   -2.22094e+01    4.39147e-06


DD  step 59964999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       59965000   119930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47233e+03    2.37428e+04    1.64585e+04    1.41424e+03   -4.12264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25803e+03    1.41390e+05    4.74049e+05   -2.77296e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94073e+04   -2.87029e+06    5.64926e+05   -2.30536e+06    5.83089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.08166e+02    2.80366e+01    4.31597e-06


DD  step 59969999  vol min/aver 0.673  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       59970000   119940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56548e+03    2.37451e+04    1.64708e+04    1.44585e+03   -4.17354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32925e+03    1.41398e+05    4.73030e+05   -2.77173e+04   -3.53235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92876e+04   -2.87297e+06    5.64965e+05   -2.30800e+06    5.83157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09688e+02   -2.07982e+02   -3.36423e+01    4.58820e-06


DD  step 59974999  vol min/aver 0.657  load imb.: force  4.2%  pme mesh/force 0.587
           Step           Time
       59975000   119950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64687e+03    2.37948e+04    1.64837e+04    1.43505e+03   -4.33432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19677e+03    1.41572e+05    4.68643e+05   -2.77020e+04   -3.52516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95475e+04   -2.86988e+06    5.65084e+05   -2.30479e+06    5.83224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.07752e+02   -1.12924e+02    4.43551e-06


DD  step 59979999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       59980000   119960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42350e+03    2.40535e+04    1.68053e+04    1.37306e+03   -4.39050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33303e+03    1.41053e+05    4.73704e+05   -2.77410e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94716e+04   -2.87121e+06    5.65145e+05   -2.30606e+06    5.83290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.08337e+02    6.67547e+01    4.41440e-06


DD  step 59984999  vol min/aver 0.669  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       59985000   119970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38932e+03    2.37095e+04    1.64478e+04    1.37755e+03   -4.22505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31439e+03    1.41424e+05    4.74459e+05   -2.77567e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94111e+04   -2.86892e+06    5.65689e+05   -2.30324e+06    5.83360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.08573e+02    6.18005e+01    4.41495e-06


DD  step 59989999  vol min/aver 0.645  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       59990000   119980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46619e+03    2.42216e+04    1.67049e+04    1.48554e+03   -4.31958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48224e+03    1.41244e+05    4.70456e+05   -2.76778e+04   -3.52292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94995e+04   -2.86536e+06    5.67366e+05   -2.29799e+06    5.83424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11004e+02   -2.07390e+02   -1.19044e+01    4.45850e-06

Writing checkpoint, step 59993600 at Tue Sep 12 06:46:54 2023



DD  step 59994999  vol min/aver 0.653  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       59995000   119990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40748e+03    2.41490e+04    1.66115e+04    1.42150e+03   -4.20133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32995e+03    1.41379e+05    4.70515e+05   -2.77421e+04   -3.52571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94716e+04   -2.86837e+06    5.65235e+05   -2.30313e+06    5.83491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.08353e+02   -2.69050e+01    4.50047e-06


DD  step 59999999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       60000000   120000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34698e+03    2.41224e+04    1.64490e+04    1.35687e+03   -4.26246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24383e+03    1.41371e+05    4.75351e+05   -2.77204e+04   -3.53571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94682e+04   -2.87398e+06    5.65721e+05   -2.30826e+06    5.83560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.08027e+02    6.09392e+01    4.45598e-06


DD  step 60004999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       60005000   120010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37660e+03    2.37501e+04    1.66115e+04    1.37973e+03   -4.30330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31434e+03    1.41177e+05    4.71499e+05   -2.76509e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93536e+04   -2.87176e+06    5.63092e+05   -2.30867e+06    5.83629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08662e+02   -2.06987e+02   -5.13917e+01    4.50646e-06


DD  step 60009999  vol min/aver 0.654  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       60010000   120020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67278e+03    2.43129e+04    1.64638e+04    1.47733e+03   -4.15327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25561e+03    1.40961e+05    4.69908e+05   -2.76619e+04   -3.52581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96782e+04   -2.86890e+06    5.66459e+05   -2.30244e+06    5.83694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.07152e+02   -1.08256e+02    4.56880e-06


DD  step 60014999  vol min/aver 0.639  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       60015000   120030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61991e+03    2.37983e+04    1.67171e+04    1.37441e+03   -4.23722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14074e+03    1.40849e+05    4.71382e+05   -2.77179e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93296e+04   -2.87243e+06    5.64794e+05   -2.30763e+06    5.83754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.07991e+02   -9.61220e+01    4.39214e-06


DD  step 60019999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       60020000   120040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51302e+03    2.38966e+04    1.65141e+04    1.44683e+03   -4.25120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31363e+03    1.41023e+05    4.69842e+05   -2.77230e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94156e+04   -2.87222e+06    5.64627e+05   -2.30759e+06    5.83825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.08067e+02   -7.11223e+01    4.43053e-06


DD  step 60024999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       60025000   120050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60443e+03    2.39242e+04    1.67178e+04    1.51382e+03   -4.45941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11623e+03    1.41286e+05    4.76562e+05   -2.77531e+04   -3.53842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93671e+04   -2.87554e+06    5.64819e+05   -2.31072e+06    5.83896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09608e+02   -2.08518e+02    3.86534e+01    4.42772e-06


DD  step 60029999  vol min/aver 0.654  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       60030000   120060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62744e+03    2.40157e+04    1.65562e+04    1.38113e+03   -4.26727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25396e+03    1.41134e+05    4.71454e+05   -2.77010e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94193e+04   -2.87056e+06    5.65013e+05   -2.30554e+06    5.83962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.07736e+02   -2.51033e+01    4.36805e-06


DD  step 60034999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       60035000   120070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61693e+03    2.41225e+04    1.66732e+04    1.39953e+03   -4.13579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25023e+03    1.41303e+05    4.74901e+05   -2.77466e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97530e+04   -2.86790e+06    5.65929e+05   -2.30197e+06    5.84028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.08421e+02    8.34095e+01    4.42009e-06


DD  step 60039999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       60040000   120080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57417e+03    2.41174e+04    1.68700e+04    1.37133e+03   -4.42093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28657e+03    1.41246e+05    4.71581e+05   -2.77353e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93166e+04   -2.87005e+06    5.67003e+05   -2.30305e+06    5.84094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.08251e+02    7.23097e+00    4.52159e-06


DD  step 60044999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       60045000   120090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46296e+03    2.42972e+04    1.65580e+04    1.38368e+03   -4.29371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25726e+03    1.41035e+05    4.69112e+05   -2.76966e+04   -3.52204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94027e+04   -2.86652e+06    5.66615e+05   -2.29990e+06    5.84160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.07672e+02   -3.63989e+01    4.62626e-06


DD  step 60049999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       60050000   120100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34538e+03    2.38081e+04    1.66993e+04    1.51874e+03   -4.31882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32760e+03    1.41586e+05    4.73965e+05   -2.76985e+04   -3.53270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94099e+04   -2.87206e+06    5.65414e+05   -2.30665e+06    5.84228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.07700e+02    1.71576e+01    4.44349e-06


DD  step 60054999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       60055000   120110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50403e+03    2.35853e+04    1.64861e+04    1.34486e+03   -4.15300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31074e+03    1.41174e+05    4.72314e+05   -2.77474e+04   -3.53142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93259e+04   -2.87328e+06    5.64401e+05   -2.30888e+06    5.84295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.08434e+02   -1.02789e+01    4.42487e-06


DD  step 60059999  vol min/aver 0.649  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       60060000   120120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55626e+03    2.36699e+04    1.66013e+04    1.36563e+03   -4.29495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42437e+03    1.40590e+05    4.69878e+05   -2.77367e+04   -3.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95702e+04   -2.87029e+06    5.65107e+05   -2.30518e+06    5.84363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.08272e+02   -1.40325e+01    4.63620e-06


DD  step 60064999  vol min/aver 0.641  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       60065000   120130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64902e+03    2.37794e+04    1.66913e+04    1.36238e+03   -4.24173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23066e+03    1.40983e+05    4.72369e+05   -2.77296e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95261e+04   -2.87012e+06    5.62764e+05   -2.30736e+06    5.84435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08482e+02   -2.08166e+02   -1.56686e+01    4.51733e-06


DD  step 60069999  vol min/aver 0.648  load imb.: force  3.4%  pme mesh/force 0.558
           Step           Time
       60070000   120140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33305e+03    2.38346e+04    1.66805e+04    1.32660e+03   -4.37068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27128e+03    1.41165e+05    4.74904e+05   -2.77956e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.87343e+06    5.65000e+05   -2.30843e+06    5.84500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.09156e+02    6.44594e+01    4.57230e-06


DD  step 60074999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       60075000   120150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43528e+03    2.37609e+04    1.64325e+04    1.49540e+03   -4.24651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25062e+03    1.41342e+05    4.70421e+05   -2.77010e+04   -3.52535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94476e+04   -2.86871e+06    5.65567e+05   -2.30314e+06    5.84565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.07737e+02   -2.72721e+01    4.49970e-06


DD  step 60079999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       60080000   120160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46609e+03    2.38274e+04    1.65843e+04    1.47479e+03   -4.16201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29242e+03    1.41159e+05    4.73780e+05   -2.77541e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94551e+04   -2.87012e+06    5.66232e+05   -2.30389e+06    5.84633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.08533e+02    7.73150e+01    4.41109e-06


DD  step 60084999  vol min/aver 0.666  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       60085000   120170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41568e+03    2.42786e+04    1.67103e+04    1.42955e+03   -4.19828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24655e+03    1.41606e+05    4.69605e+05   -2.76367e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87000e+06    5.66522e+05   -2.30348e+06    5.84699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.06775e+02   -7.51695e+01    4.35989e-06


DD  step 60089999  vol min/aver 0.650  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       60090000   120180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39805e+03    2.36665e+04    1.66881e+04    1.42232e+03   -4.22902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20436e+03    1.41163e+05    4.69389e+05   -2.77330e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92198e+04   -2.87333e+06    5.66185e+05   -2.30714e+06    5.84761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.08217e+02   -9.63621e+01    4.30214e-06


DD  step 60094999  vol min/aver 0.659  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       60095000   120190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53111e+03    2.37605e+04    1.66449e+04    1.39189e+03   -4.20194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36493e+03    1.41736e+05    4.73310e+05   -2.77200e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96607e+04   -2.87010e+06    5.65261e+05   -2.30484e+06    5.84835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.08022e+02    1.20305e+01    4.49189e-06


DD  step 60099999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       60100000   120200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59533e+03    2.41122e+04    1.65962e+04    1.36037e+03   -4.12300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33769e+03    1.41450e+05    4.70586e+05   -2.77533e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94194e+04   -2.86955e+06    5.65542e+05   -2.30401e+06    5.84902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.08521e+02   -7.85971e+00    4.55372e-06


DD  step 60104999  vol min/aver 0.661  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       60105000   120210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54097e+03    2.41186e+04    1.66847e+04    1.43298e+03   -4.29569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17515e+03    1.41464e+05    4.71665e+05   -2.76973e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93354e+04   -2.87072e+06    5.66580e+05   -2.30414e+06    5.84963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.07681e+02   -3.44856e+01    4.49154e-06


DD  step 60109999  vol min/aver 0.655  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       60110000   120220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44504e+03    2.35386e+04    1.65787e+04    1.38581e+03   -4.29053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21288e+03    1.41613e+05    4.75178e+05   -2.77307e+04   -3.53157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94837e+04   -2.87016e+06    5.66287e+05   -2.30387e+06    5.85030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.08182e+02    5.05130e+01    4.49754e-06


DD  step 60114999  vol min/aver 0.672  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       60115000   120230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61852e+03    2.37628e+04    1.66202e+04    1.50552e+03   -4.22796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18291e+03    1.41360e+05    4.71606e+05   -2.77095e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93887e+04   -2.87109e+06    5.65133e+05   -2.30595e+06    5.85093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.07864e+02   -7.38578e+01    4.40601e-06


DD  step 60119999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       60120000   120240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21467e+03    2.37371e+04    1.66062e+04    1.39065e+03   -4.28183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34032e+03    1.41485e+05    4.75256e+05   -2.76655e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96364e+04   -2.86782e+06    5.66545e+05   -2.30127e+06    5.85160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.07206e+02    9.20150e+01    4.47501e-06

Writing checkpoint, step 60123300 at Tue Sep 12 07:01:54 2023



DD  step 60124999  vol min/aver 0.659  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       60125000   120250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53187e+03    2.40321e+04    1.64414e+04    1.37958e+03   -4.37325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31217e+03    1.41631e+05    4.70142e+05   -2.77224e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94907e+04   -2.87172e+06    5.65686e+05   -2.30604e+06    5.85231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.08058e+02   -8.89679e+01    4.58731e-06


DD  step 60129999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       60130000   120260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40862e+03    2.38680e+04    1.66263e+04    1.39337e+03   -4.34093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26180e+03    1.41565e+05    4.72784e+05   -2.77270e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94299e+04   -2.87281e+06    5.66452e+05   -2.30636e+06    5.85297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.08126e+02    3.07663e+00    4.44030e-06


DD  step 60134999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.584
           Step           Time
       60135000   120270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54861e+03    2.37465e+04    1.63034e+04    1.39545e+03   -4.12340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28590e+03    1.41429e+05    4.69916e+05   -2.76544e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95032e+04   -2.87088e+06    5.62322e+05   -2.30856e+06    5.85368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08240e+02   -2.07040e+02   -8.37728e+01    4.44470e-06


DD  step 60139999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       60140000   120280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38167e+03    2.36419e+04    1.67146e+04    1.37090e+03   -4.23270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38503e+03    1.41526e+05    4.71787e+05   -2.77211e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93706e+04   -2.87432e+06    5.66766e+05   -2.30755e+06    5.85433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10675e+02   -2.08038e+02   -7.44029e+00    4.50946e-06


DD  step 60144999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       60145000   120290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66798e+03    2.36093e+04    1.65849e+04    1.38271e+03   -4.12467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18731e+03    1.41506e+05    4.72804e+05   -2.77299e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96756e+04   -2.87160e+06    5.65793e+05   -2.30581e+06    5.85497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.08170e+02   -2.11553e+01    4.51458e-06


DD  step 60149999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       60150000   120300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32546e+03    2.41300e+04    1.65474e+04    1.40287e+03   -4.14498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31478e+03    1.42139e+05    4.74689e+05   -2.76728e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97075e+04   -2.87025e+06    5.65657e+05   -2.30460e+06    5.85565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.07315e+02    4.77134e+01    4.44624e-06


DD  step 60154999  vol min/aver 0.659  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       60155000   120310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42655e+03    2.42243e+04    1.64408e+04    1.46199e+03   -4.20285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33227e+03    1.41980e+05    4.72025e+05   -2.76871e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94783e+04   -2.86911e+06    5.69029e+05   -2.30008e+06    5.85627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11916e+02   -2.07529e+02    3.50839e+01    4.51515e-06


DD  step 60159999  vol min/aver 0.659  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       60160000   120320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34736e+03    2.35809e+04    1.64446e+04    1.39280e+03   -4.21162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42800e+03    1.42085e+05    4.71461e+05   -2.76782e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95999e+04   -2.87190e+06    5.65447e+05   -2.30645e+06    5.85698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.07395e+02   -2.13650e+01    4.48193e-06


DD  step 60164999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       60165000   120330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37168e+03    2.39626e+04    1.65359e+04    1.40165e+03   -4.38374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46748e+03    1.42087e+05    4.72862e+05   -2.77199e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94863e+04   -2.87201e+06    5.65815e+05   -2.30620e+06    5.85770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.08021e+02    1.06849e+01    4.50468e-06


DD  step 60169999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       60170000   120340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41617e+03    2.39550e+04    1.65279e+04    1.36676e+03   -4.34258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29203e+03    1.42038e+05    4.70444e+05   -2.76994e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93744e+04   -2.87143e+06    5.67078e+05   -2.30435e+06    5.85833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.07714e+02   -6.14512e+01    4.61292e-06


DD  step 60174999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       60175000   120350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50429e+03    2.38789e+04    1.67282e+04    1.38500e+03   -4.31451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30995e+03    1.42726e+05    4.71498e+05   -2.77254e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95594e+04   -2.86843e+06    5.66557e+05   -2.30188e+06    5.85902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.08103e+02    1.09509e+00    4.57133e-06


DD  step 60179999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       60180000   120360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49538e+03    2.35652e+04    1.64832e+04    1.34857e+03   -4.31911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30425e+03    1.42321e+05    4.73958e+05   -2.77464e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96613e+04   -2.87179e+06    5.66155e+05   -2.30563e+06    5.85965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.08417e+02    5.59381e+01    4.50562e-06


DD  step 60184999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       60185000   120370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50551e+03    2.39007e+04    1.67952e+04    1.52786e+03   -4.21954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37937e+03    1.42385e+05    4.74466e+05   -2.77305e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95255e+04   -2.86850e+06    5.66497e+05   -2.30200e+06    5.86033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10528e+02   -2.08179e+02    1.15681e+02    4.52410e-06


DD  step 60189999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       60190000   120380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30355e+03    2.41662e+04    1.67316e+04    1.49308e+03   -4.21566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18737e+03    1.41587e+05    4.72003e+05   -2.77616e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94840e+04   -2.86994e+06    5.65628e+05   -2.30431e+06    5.86098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.08645e+02    2.06473e+01    4.58184e-06


DD  step 60194999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       60195000   120390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32761e+03    2.43604e+04    1.65423e+04    1.38702e+03   -4.26423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10794e+03    1.41759e+05    4.72056e+05   -2.77460e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94208e+04   -2.87126e+06    5.66053e+05   -2.30521e+06    5.86166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.08412e+02   -1.39090e+01    4.56877e-06


DD  step 60199999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       60200000   120400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68100e+03    2.38156e+04    1.66167e+04    1.46862e+03   -4.24459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06821e+03    1.41377e+05    4.73325e+05   -2.77387e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93890e+04   -2.87189e+06    5.66478e+05   -2.30541e+06    5.86231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.08302e+02   -2.68106e+01    4.54195e-06


DD  step 60204999  vol min/aver 0.689  load imb.: force  4.3%  pme mesh/force 0.595
           Step           Time
       60205000   120410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81350e+03    2.37093e+04    1.66121e+04    1.38575e+03   -4.31196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36261e+03    1.42025e+05    4.71917e+05   -2.77618e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96527e+04   -2.86991e+06    5.66302e+05   -2.30360e+06    5.86307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.08648e+02    2.75415e+01    4.64309e-06


DD  step 60209999  vol min/aver 0.689  load imb.: force  3.9%  pme mesh/force 0.578
           Step           Time
       60210000   120420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63636e+03    2.39766e+04    1.67237e+04    1.39806e+03   -4.30997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16491e+03    1.41766e+05    4.71403e+05   -2.76839e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95370e+04   -2.86929e+06    5.66309e+05   -2.30298e+06    5.86370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.07481e+02   -7.04430e+01    4.53094e-06


DD  step 60214999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       60215000   120430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53648e+03    2.36311e+04    1.64292e+04    1.37461e+03   -4.10482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23086e+03    1.41964e+05    4.73963e+05   -2.77327e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95892e+04   -2.87158e+06    5.65712e+05   -2.30587e+06    5.86437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.08212e+02    2.18116e+01    4.45519e-06


DD  step 60219999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       60220000   120440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48997e+03    2.43634e+04    1.63682e+04    1.38702e+03   -4.22687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43683e+03    1.41767e+05    4.75727e+05   -2.77162e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93896e+04   -2.86903e+06    5.64296e+05   -2.30474e+06    5.86506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.07964e+02    1.01833e+02    4.57436e-06


DD  step 60224999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       60225000   120450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44607e+03    2.38203e+04    1.66323e+04    1.48358e+03   -4.17772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25058e+03    1.41669e+05    4.72604e+05   -2.77269e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92778e+04   -2.87331e+06    5.68901e+05   -2.30441e+06    5.86566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11846e+02   -2.08125e+02    2.71346e+00    4.62155e-06


DD  step 60229999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       60230000   120460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30310e+03    2.39364e+04    1.66482e+04    1.49669e+03   -4.16619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23663e+03    1.41467e+05    4.76166e+05   -2.76945e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94186e+04   -2.87014e+06    5.67589e+05   -2.30256e+06    5.86635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11127e+02   -2.07640e+02    1.18780e+02    4.42561e-06


DD  step 60234999  vol min/aver 0.642  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       60235000   120470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20616e+03    2.38217e+04    1.65394e+04    1.44008e+03   -4.33075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17956e+03    1.42443e+05    4.75587e+05   -2.76909e+04   -3.53502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93920e+04   -2.87243e+06    5.63316e+05   -2.30911e+06    5.86702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08785e+02   -2.07586e+02    4.81934e+01    4.55773e-06


DD  step 60239999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       60240000   120480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39354e+03    2.35508e+04    1.65158e+04    1.45091e+03   -4.10739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36080e+03    1.41768e+05    4.74147e+05   -2.77514e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94487e+04   -2.87169e+06    5.64226e+05   -2.30747e+06    5.86775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.08493e+02    8.72227e+01    4.49775e-06


DD  step 60244999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       60245000   120490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61978e+03    2.37431e+04    1.65985e+04    1.57351e+03   -4.13434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27975e+03    1.41753e+05    4.74288e+05   -2.77473e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95754e+04   -2.86979e+06    5.65235e+05   -2.30456e+06    5.86838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.08431e+02    9.75557e+01    4.43479e-06


DD  step 60249999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       60250000   120500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40355e+03    2.41247e+04    1.64213e+04    1.35988e+03   -4.07576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20307e+03    1.41365e+05    4.71385e+05   -2.76787e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87065e+06    5.65339e+05   -2.30531e+06    5.86902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.07403e+02   -4.31254e+01    4.52232e-06

Writing checkpoint, step 60253150 at Tue Sep 12 07:16:54 2023



DD  step 60254999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       60255000   120510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60472e+03    2.36871e+04    1.65045e+04    1.43074e+03   -4.20817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22290e+03    1.41134e+05    4.71549e+05   -2.77002e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97049e+04   -2.87265e+06    5.62572e+05   -2.31008e+06    5.86972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08377e+02   -2.07725e+02   -7.50279e+01    4.50580e-06


DD  step 60259999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       60260000   120520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42827e+03    2.36027e+04    1.63392e+04    1.45040e+03   -4.22725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08217e+03    1.41640e+05    4.73385e+05   -2.76872e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92655e+04   -2.87209e+06    5.63822e+05   -2.30826e+06    5.87030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09062e+02   -2.07530e+02   -3.08211e+00    4.46214e-06


DD  step 60264999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       60265000   120530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58107e+03    2.36753e+04    1.66912e+04    1.46253e+03   -4.10556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18457e+03    1.41387e+05    4.70177e+05   -2.77427e+04   -3.52508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94001e+04   -2.86837e+06    5.66604e+05   -2.30177e+06    5.87099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.08362e+02   -2.48046e+01    4.58839e-06


DD  step 60269999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       60270000   120540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94056e+03    2.41910e+04    1.64667e+04    1.34811e+03   -4.21095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11055e+03    1.40765e+05    4.74727e+05   -2.77470e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96009e+04   -2.87026e+06    5.66257e+05   -2.30401e+06    5.87168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.08427e+02    5.83017e+01    4.54060e-06


DD  step 60274999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       60275000   120550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70169e+03    2.42544e+04    1.64624e+04    1.49769e+03   -4.20872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25056e+03    1.40846e+05    4.71676e+05   -2.77137e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95979e+04   -2.87033e+06    5.68702e+05   -2.30163e+06    5.87234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11737e+02   -2.07927e+02   -2.12745e+01    4.55401e-06


DD  step 60279999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       60280000   120560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37014e+03    2.44115e+04    1.65569e+04    1.42531e+03   -4.11720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40877e+03    1.41380e+05    4.69775e+05   -2.77624e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94376e+04   -2.87030e+06    5.68203e+05   -2.30210e+06    5.87303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11463e+02   -2.08658e+02    9.28848e+00    4.55326e-06


DD  step 60284999  vol min/aver 0.673  load imb.: force  4.2%  pme mesh/force 0.573
           Step           Time
       60285000   120570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41475e+03    2.38695e+04    1.65555e+04    1.41673e+03   -4.22812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34440e+03    1.40904e+05    4.73810e+05   -2.76872e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93505e+04   -2.87236e+06    5.66466e+05   -2.30589e+06    5.87367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.07531e+02    2.45351e+01    4.58364e-06


DD  step 60289999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       60290000   120580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48360e+03    2.41925e+04    1.66897e+04    1.40235e+03   -4.23054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21368e+03    1.40825e+05    4.74111e+05   -2.77350e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93104e+04   -2.87207e+06    5.68989e+05   -2.30308e+06    5.87435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11894e+02   -2.08247e+02    4.15944e+01    4.51970e-06


DD  step 60294999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.585
           Step           Time
       60295000   120590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51989e+03    2.38939e+04    1.65521e+04    1.47648e+03   -4.18739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13212e+03    1.41206e+05    4.72592e+05   -2.77749e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93059e+04   -2.87309e+06    5.65613e+05   -2.30748e+06    5.87505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.08846e+02   -4.83229e+01    4.44197e-06


DD  step 60299999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       60300000   120600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35037e+03    2.43296e+04    1.66057e+04    1.30481e+03   -4.17921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23680e+03    1.40759e+05    4.70926e+05   -2.76544e+04   -3.52528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92081e+04   -2.86840e+06    5.64373e+05   -2.30403e+06    5.87571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.07040e+02   -8.23433e+01    4.67614e-06


DD  step 60304999  vol min/aver 0.703  load imb.: force  3.9%  pme mesh/force 0.568
           Step           Time
       60305000   120610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64244e+03    2.39694e+04    1.64863e+04    1.37667e+03   -4.20892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36250e+03    1.40770e+05    4.69213e+05   -2.77043e+04   -3.52568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94280e+04   -2.87034e+06    5.65220e+05   -2.30512e+06    5.87641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.07786e+02   -8.45629e+01    4.44942e-06


DD  step 60309999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       60310000   120620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51889e+03    2.36824e+04    1.66367e+04    1.41413e+03   -4.20794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34107e+03    1.40964e+05    4.72659e+05   -2.77108e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94455e+04   -2.86896e+06    5.66932e+05   -2.30203e+06    5.87704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.07884e+02    4.54397e+01    4.57812e-06


DD  step 60314999  vol min/aver 0.668  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       60315000   120630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67030e+03    2.41268e+04    1.68461e+04    1.36750e+03   -4.16215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32809e+03    1.40971e+05    4.73735e+05   -2.77491e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93358e+04   -2.87044e+06    5.65885e+05   -2.30456e+06    5.87773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.08459e+02    5.04788e+00    4.55284e-06


DD  step 60319999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       60320000   120640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27211e+03    2.37164e+04    1.66141e+04    1.35109e+03   -4.29677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43526e+03    1.41569e+05    4.74179e+05   -2.77189e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.87318e+06    5.64412e+05   -2.30876e+06    5.87839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.08005e+02    4.62149e+01    4.45791e-06


DD  step 60324999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       60325000   120650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34677e+03    2.38625e+04    1.65336e+04    1.37752e+03   -4.16669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35040e+03    1.41060e+05    4.71727e+05   -2.77380e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.87310e+06    5.65034e+05   -2.30806e+06    5.87908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.08291e+02   -2.51742e+01    4.42469e-06


DD  step 60329999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       60330000   120660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60785e+03    2.37723e+04    1.65486e+04    1.46577e+03   -4.17979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24322e+03    1.41147e+05    4.74174e+05   -2.77107e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93869e+04   -2.87156e+06    5.66897e+05   -2.30466e+06    5.87971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.07882e+02   -7.50452e+00    4.48938e-06


DD  step 60334999  vol min/aver 0.642  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       60335000   120670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58245e+03    2.37667e+04    1.65239e+04    1.40118e+03   -4.20533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18541e+03    1.41132e+05    4.71173e+05   -2.76594e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95672e+04   -2.86969e+06    5.66051e+05   -2.30364e+06    5.88046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.07114e+02   -4.34763e+01    4.56688e-06


DD  step 60339999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       60340000   120680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43256e+03    2.37573e+04    1.66174e+04    1.41879e+03   -4.20560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23394e+03    1.40737e+05    4.71301e+05   -2.77460e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95242e+04   -2.87231e+06    5.66118e+05   -2.30619e+06    5.88109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.08412e+02   -3.43362e+01    4.45976e-06


DD  step 60344999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       60345000   120690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31608e+03    2.42701e+04    1.65298e+04    1.34695e+03   -4.07844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36678e+03    1.40925e+05    4.72333e+05   -2.77175e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92798e+04   -2.87156e+06    5.66891e+05   -2.30466e+06    5.88179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10744e+02   -2.07984e+02    1.74213e+01    4.52997e-06


DD  step 60349999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       60350000   120700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60886e+03    2.35212e+04    1.66120e+04    1.44923e+03   -4.27733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41980e+03    1.41055e+05    4.75551e+05   -2.77905e+04   -3.53629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91521e+04   -2.87499e+06    5.65844e+05   -2.30915e+06    5.88244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.09081e+02    8.53266e+01    4.53509e-06


DD  step 60354999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       60355000   120710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42376e+03    2.40816e+04    1.66407e+04    1.47058e+03   -4.27830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22014e+03    1.40605e+05    4.72076e+05   -2.76438e+04   -3.52621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94110e+04   -2.86820e+06    5.67985e+05   -2.30022e+06    5.88305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.06882e+02   -6.89816e+01    4.60726e-06


DD  step 60359999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       60360000   120720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43825e+03    2.39872e+04    1.65917e+04    1.44390e+03   -4.28591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24549e+03    1.40861e+05    4.74288e+05   -2.77219e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87193e+06    5.65750e+05   -2.30618e+06    5.88376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.08050e+02    3.81823e+01    4.59917e-06


DD  step 60364999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       60365000   120730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52100e+03    2.41600e+04    1.66738e+04    1.33938e+03   -4.21608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43079e+03    1.40760e+05    4.71852e+05   -2.76978e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95755e+04   -2.86858e+06    5.65858e+05   -2.30272e+06    5.88448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.07689e+02    1.45863e+01    4.46674e-06


DD  step 60369999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       60370000   120740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63835e+03    2.38708e+04    1.66332e+04    1.44620e+03   -4.29708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23088e+03    1.40974e+05    4.72215e+05   -2.77649e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94445e+04   -2.87255e+06    5.65513e+05   -2.30704e+06    5.88516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.08696e+02   -2.47526e+01    4.50132e-06


DD  step 60374999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       60375000   120750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49595e+03    2.39950e+04    1.65761e+04    1.46089e+03   -4.18567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42713e+03    1.40969e+05    4.73679e+05   -2.77418e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94775e+04   -2.87236e+06    5.66649e+05   -2.30571e+06    5.88583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.08349e+02    3.33298e+01    4.51491e-06


DD  step 60379999  vol min/aver 0.674  load imb.: force  3.9%  pme mesh/force 0.561
           Step           Time
       60380000   120760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45528e+03    2.42659e+04    1.65325e+04    1.48150e+03   -4.25950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19654e+03    1.41234e+05    4.71602e+05   -2.77046e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95960e+04   -2.86894e+06    5.64292e+05   -2.30464e+06    5.88647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09319e+02   -2.07791e+02   -2.59402e+01    4.44038e-06

Writing checkpoint, step 60382750 at Tue Sep 12 07:31:54 2023



DD  step 60384999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       60385000   120770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51196e+03    2.35024e+04    1.66410e+04    1.47408e+03   -4.30190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31417e+03    1.41099e+05    4.72751e+05   -2.76896e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94460e+04   -2.86663e+06    5.64747e+05   -2.30188e+06    5.88714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.07566e+02    1.79707e+01    4.53053e-06


DD  step 60389999  vol min/aver 0.657  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       60390000   120780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31739e+03    2.37383e+04    1.66100e+04    1.39353e+03   -4.35246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18900e+03    1.40989e+05    4.71672e+05   -2.76655e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87181e+06    5.63014e+05   -2.30880e+06    5.88777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08619e+02   -2.07206e+02   -5.09999e+01    4.50702e-06


DD  step 60394999  vol min/aver 0.666  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       60395000   120790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35269e+03    2.38621e+04    1.65639e+04    1.41911e+03   -4.24980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32713e+03    1.41755e+05    4.71747e+05   -2.77331e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93506e+04   -2.87220e+06    5.67013e+05   -2.30519e+06    5.88840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10811e+02   -2.08218e+02   -3.26724e+00    4.55697e-06


DD  step 60399999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       60400000   120800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44211e+03    2.38204e+04    1.66987e+04    1.46772e+03   -4.21906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26634e+03    1.41589e+05    4.72975e+05   -2.77443e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93911e+04   -2.87203e+06    5.64071e+05   -2.30796e+06    5.88918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.08386e+02   -7.27264e-01    4.42192e-06


DD  step 60404999  vol min/aver 0.656  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       60405000   120810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62671e+03    2.40627e+04    1.65431e+04    1.37380e+03   -4.31314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14660e+03    1.41121e+05    4.72849e+05   -2.76805e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95616e+04   -2.86704e+06    5.65090e+05   -2.30195e+06    5.88982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.07430e+02   -7.85873e-01    4.58124e-06


DD  step 60409999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       60410000   120820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31479e+03    2.41403e+04    1.66768e+04    1.38816e+03   -4.17112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22069e+03    1.41544e+05    4.71650e+05   -2.76952e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95652e+04   -2.87091e+06    5.66469e+05   -2.30445e+06    5.89048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.07650e+02    7.96443e+00    4.44383e-06


DD  step 60414999  vol min/aver 0.638  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       60415000   120830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74827e+03    2.35674e+04    1.63163e+04    1.43803e+03   -4.26855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20217e+03    1.41612e+05    4.71474e+05   -2.77334e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94033e+04   -2.86972e+06    5.63325e+05   -2.30639e+06    5.89116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08790e+02   -2.08222e+02   -4.64221e+01    4.51525e-06


DD  step 60419999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       60420000   120840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36933e+03    2.34667e+04    1.67088e+04    1.45485e+03   -4.12402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09232e+03    1.41384e+05    4.71934e+05   -2.77104e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96432e+04   -2.87031e+06    5.65845e+05   -2.30446e+06    5.89177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.07879e+02   -6.77692e+01    4.53610e-06


DD  step 60424999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       60425000   120850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45956e+03    2.36801e+04    1.65384e+04    1.47456e+03   -4.05705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27520e+03    1.41864e+05    4.73381e+05   -2.77161e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94746e+04   -2.87094e+06    5.64176e+05   -2.30677e+06    5.89250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09256e+02   -2.07963e+02    3.21062e+01    4.60389e-06


DD  step 60429999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       60430000   120860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43826e+03    2.44804e+04    1.67297e+04    1.45664e+03   -4.17895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35475e+03    1.41062e+05    4.71757e+05   -2.76678e+04   -3.52634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96050e+04   -2.86730e+06    5.65622e+05   -2.30168e+06    5.89317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.07240e+02   -1.91504e+01    4.51326e-06


DD  step 60434999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       60435000   120870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40759e+03    2.38053e+04    1.68367e+04    1.46009e+03   -4.01058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33408e+03    1.41513e+05    4.74400e+05   -2.76951e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95648e+04   -2.86841e+06    5.63793e+05   -2.30462e+06    5.89385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.07649e+02    1.92691e+01    4.51832e-06


DD  step 60439999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       60440000   120880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63256e+03    2.38559e+04    1.65146e+04    1.36817e+03   -4.17637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29157e+03    1.41374e+05    4.72452e+05   -2.77709e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92791e+04   -2.87177e+06    5.64615e+05   -2.30716e+06    5.89449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09497e+02   -2.08786e+02   -1.71083e+01    4.59052e-06


DD  step 60444999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       60445000   120890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32886e+03    2.37310e+04    1.64792e+04    1.37524e+03   -4.19028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43064e+03    1.40818e+05    4.73074e+05   -2.77387e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95433e+04   -2.87107e+06    5.65842e+05   -2.30523e+06    5.89517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.08302e+02    8.42690e+01    4.52632e-06


DD  step 60449999  vol min/aver 0.652  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       60450000   120900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38779e+03    2.43280e+04    1.66306e+04    1.44243e+03   -4.25210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35197e+03    1.41758e+05    4.73464e+05   -2.77479e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94152e+04   -2.87014e+06    5.66277e+05   -2.30387e+06    5.89584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.08440e+02    4.56188e+01    4.54689e-06


DD  step 60454999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       60455000   120910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50453e+03    2.35861e+04    1.65905e+04    1.38618e+03   -4.20717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21942e+03    1.41579e+05    4.75158e+05   -2.76631e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93974e+04   -2.86888e+06    5.62606e+05   -2.30627e+06    5.89651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08395e+02   -2.07169e+02    2.05117e+01    4.46698e-06


DD  step 60459999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       60460000   120920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41967e+03    2.42220e+04    1.66724e+04    1.42164e+03   -4.10018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24914e+03    1.41518e+05    4.74033e+05   -2.77292e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93483e+04   -2.86906e+06    5.64891e+05   -2.30417e+06    5.89718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.08160e+02    3.70775e+01    4.54138e-06


DD  step 60464999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       60465000   120930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51117e+03    2.39060e+04    1.66679e+04    1.51654e+03   -4.28137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19827e+03    1.41092e+05    4.74099e+05   -2.77032e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97314e+04   -2.87047e+06    5.63074e+05   -2.30740e+06    5.89789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08652e+02   -2.07770e+02    3.29968e+00    4.61547e-06


DD  step 60469999  vol min/aver 0.648  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       60470000   120940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47088e+03    2.41642e+04    1.65152e+04    1.39536e+03   -4.26046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45068e+03    1.41132e+05    4.74414e+05   -2.77098e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96861e+04   -2.87025e+06    5.67472e+05   -2.30278e+06    5.89852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.07870e+02    6.49910e+01    4.56824e-06


DD  step 60474999  vol min/aver 0.635  load imb.: force  4.1%  pme mesh/force 0.574
           Step           Time
       60475000   120950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57123e+03    2.38450e+04    1.66989e+04    1.30968e+03   -4.25648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24084e+03    1.41258e+05    4.71595e+05   -2.77166e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96643e+04   -2.86957e+06    5.65579e+05   -2.30399e+06    5.89918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.07970e+02   -2.35151e+01    4.55254e-06


DD  step 60479999  vol min/aver 0.656  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       60480000   120960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65630e+03    2.39951e+04    1.65940e+04    1.43567e+03   -4.20755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31684e+03    1.41107e+05    4.72752e+05   -2.77027e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95817e+04   -2.86778e+06    5.66177e+05   -2.30160e+06    5.89985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.07762e+02    7.92282e-01    4.66147e-06


DD  step 60484999  vol min/aver 0.633  load imb.: force  2.5%  pme mesh/force 0.600
           Step           Time
       60485000   120970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46441e+03    2.44746e+04    1.67115e+04    1.39921e+03   -4.16592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33237e+03    1.40518e+05    4.71915e+05   -2.76524e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94875e+04   -2.86839e+06    5.64409e+05   -2.30398e+06    5.90056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.07010e+02   -3.16580e+01    4.61710e-06


DD  step 60489999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       60490000   120980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52171e+03    2.37221e+04    1.64115e+04    1.47739e+03   -4.15617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28202e+03    1.41673e+05    4.71303e+05   -2.77004e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96969e+04   -2.86812e+06    5.65321e+05   -2.30280e+06    5.90119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07728e+02    2.00989e-01    4.54309e-06


DD  step 60494999  vol min/aver 0.645  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       60495000   120990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37172e+03    2.38902e+04    1.67538e+04    1.50798e+03   -4.31744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47939e+03    1.40979e+05    4.73873e+05   -2.77288e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94528e+04   -2.86959e+06    5.65081e+05   -2.30451e+06    5.90185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.08153e+02    7.39578e+01    4.55951e-06


DD  step 60499999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       60500000   121000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30728e+03    2.36142e+04    1.64051e+04    1.46796e+03   -4.13423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21626e+03    1.41314e+05    4.73550e+05   -2.76359e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97399e+04   -2.87124e+06    5.65667e+05   -2.30558e+06    5.90250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.06763e+02   -2.57969e+01    4.61894e-06


DD  step 60504999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       60505000   121010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74214e+03    2.37402e+04    1.64401e+04    1.38303e+03   -4.13369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23477e+03    1.41049e+05    4.72435e+05   -2.77370e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95755e+04   -2.86809e+06    5.64588e+05   -2.30350e+06    5.90323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.08277e+02    3.40186e+01    4.54000e-06


DD  step 60509999  vol min/aver 0.665  load imb.: force  5.9%  pme mesh/force 0.609
           Step           Time
       60510000   121020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36704e+03    2.40008e+04    1.65458e+04    1.45416e+03   -4.22310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45687e+03    1.41430e+05    4.74036e+05   -2.77037e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96505e+04   -2.87253e+06    5.67725e+05   -2.30480e+06    5.90385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.07778e+02    6.15392e+01    4.65343e-06

Writing checkpoint, step 60512450 at Tue Sep 12 07:46:54 2023



DD  step 60514999  vol min/aver 0.658  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       60515000   121030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65204e+03    2.37721e+04    1.64165e+04    1.31058e+03   -4.16959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26249e+03    1.41463e+05    4.74904e+05   -2.77405e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95264e+04   -2.87205e+06    5.62029e+05   -2.31002e+06    5.90459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08079e+02   -2.08330e+02    4.97457e+01    4.53730e-06


DD  step 60519999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       60520000   121040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76012e+03    2.41115e+04    1.65751e+04    1.44403e+03   -4.29924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40160e+03    1.40899e+05    4.73092e+05   -2.77299e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92086e+04   -2.86945e+06    5.65268e+05   -2.30418e+06    5.90523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08171e+02    5.94739e+01    4.57833e-06


DD  step 60524999  vol min/aver 0.645  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       60525000   121050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75406e+03    2.37702e+04    1.67582e+04    1.35151e+03   -4.15841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36726e+03    1.40861e+05    4.72626e+05   -2.77814e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93029e+04   -2.87275e+06    5.65741e+05   -2.30701e+06    5.90588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.08943e+02    1.15208e+01    4.55676e-06


DD  step 60529999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       60530000   121060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66832e+03    2.40630e+04    1.66486e+04    1.47105e+03   -4.38140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15395e+03    1.40928e+05    4.70780e+05   -2.76906e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95017e+04   -2.86899e+06    5.65400e+05   -2.30359e+06    5.90655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.07581e+02   -2.54610e+01    4.62051e-06


DD  step 60534999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       60535000   121070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65330e+03    2.40687e+04    1.64815e+04    1.45893e+03   -4.09065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18775e+03    1.41104e+05    4.71050e+05   -2.77854e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95340e+04   -2.87313e+06    5.65366e+05   -2.30776e+06    5.90722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.09003e+02   -3.04495e+01    4.47152e-06


DD  step 60539999  vol min/aver 0.650  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       60540000   121080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23829e+03    2.35304e+04    1.65843e+04    1.39789e+03   -4.33111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31524e+03    1.41561e+05    4.74155e+05   -2.77165e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95995e+04   -2.87105e+06    5.65800e+05   -2.30525e+06    5.90784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.07969e+02    5.11822e+01    4.48011e-06


DD  step 60544999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       60545000   121090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94014e+03    2.36103e+04    1.65195e+04    1.46288e+03   -4.19773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15731e+03    1.41004e+05    4.72789e+05   -2.77514e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93403e+04   -2.87097e+06    5.65868e+05   -2.30511e+06    5.90855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.08492e+02    3.61974e+01    4.43005e-06


DD  step 60549999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       60550000   121100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40867e+03    2.36693e+04    1.64771e+04    1.41862e+03   -4.24132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28527e+03    1.40780e+05    4.76301e+05   -2.77065e+04   -3.53561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91469e+04   -2.87407e+06    5.62954e+05   -2.31111e+06    5.90920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08586e+02   -2.07820e+02    3.78522e+01    4.55718e-06


DD  step 60554999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       60555000   121110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61742e+03    2.38116e+04    1.64802e+04    1.39358e+03   -4.30920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27523e+03    1.40772e+05    4.72506e+05   -2.77238e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95072e+04   -2.86928e+06    5.62983e+05   -2.30630e+06    5.90989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08602e+02   -2.08078e+02   -6.54117e+00    4.54598e-06


DD  step 60559999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       60560000   121120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28416e+03    2.42015e+04    1.65829e+04    1.41101e+03   -4.32632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.54785e+03    1.41157e+05    4.70763e+05   -2.76655e+04   -3.52523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93077e+04   -2.86797e+06    5.61710e+05   -2.30626e+06    5.91061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07904e+02   -2.07206e+02    3.03929e+00    4.47938e-06


DD  step 60564999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       60565000   121130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37779e+03    2.42705e+04    1.67778e+04    1.50574e+03   -4.14275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18760e+03    1.41344e+05    4.72821e+05   -2.76960e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94958e+04   -2.86653e+06    5.64066e+05   -2.30247e+06    5.91128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.07663e+02    2.41915e+01    4.58334e-06


DD  step 60569999  vol min/aver 0.629  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       60570000   121140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56919e+03    2.38735e+04    1.65012e+04    1.33130e+03   -4.24352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19786e+03    1.40622e+05    4.74226e+05   -2.77290e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94229e+04   -2.87211e+06    5.65948e+05   -2.30616e+06    5.91191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.08156e+02    1.05452e+02    4.46641e-06


DD  step 60574999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       60575000   121150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49393e+03    2.42632e+04    1.65385e+04    1.47218e+03   -4.26674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26800e+03    1.40746e+05    4.71047e+05   -2.76567e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96063e+04   -2.87064e+06    5.65097e+05   -2.30554e+06    5.91261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.07074e+02   -9.85503e+01    4.50470e-06


DD  step 60579999  vol min/aver 0.652  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       60580000   121160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62585e+03    2.40911e+04    1.67357e+04    1.44053e+03   -4.23231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32029e+03    1.40316e+05    4.71602e+05   -2.77022e+04   -3.52706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94132e+04   -2.86945e+06    5.65395e+05   -2.30405e+06    5.91329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.07756e+02   -4.81018e+01    4.55631e-06


DD  step 60584999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       60585000   121170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43240e+03    2.40826e+04    1.67660e+04    1.38080e+03   -4.33800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30819e+03    1.40961e+05    4.70300e+05   -2.76393e+04   -3.52521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94858e+04   -2.86847e+06    5.66807e+05   -2.30167e+06    5.91387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.06813e+02   -4.45371e+01    4.57600e-06


DD  step 60589999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       60590000   121180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58512e+03    2.43658e+04    1.65452e+04    1.39362e+03   -4.30143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30361e+03    1.40565e+05    4.71687e+05   -2.77332e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94704e+04   -2.87039e+06    5.64866e+05   -2.30552e+06    5.91462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.08221e+02   -3.18605e+01    4.43867e-06


DD  step 60594999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       60595000   121190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48402e+03    2.39196e+04    1.66487e+04    1.37146e+03   -4.26475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40168e+03    1.40872e+05    4.73973e+05   -2.76808e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96547e+04   -2.86915e+06    5.63704e+05   -2.30544e+06    5.91531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08997e+02   -2.07435e+02    9.32864e+00    4.44875e-06


DD  step 60599999  vol min/aver 0.651  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       60600000   121200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41345e+03    2.38038e+04    1.64489e+04    1.35986e+03   -4.30447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33992e+03    1.41219e+05    4.73720e+05   -2.77594e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93093e+04   -2.87282e+06    5.65063e+05   -2.30776e+06    5.91595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.08614e+02    4.83854e+01    4.50594e-06


DD  step 60604999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       60605000   121210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34251e+03    2.38528e+04    1.63400e+04    1.37477e+03   -4.19658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32119e+03    1.40867e+05    4.77224e+05   -2.77241e+04   -3.53747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94155e+04   -2.87465e+06    5.65699e+05   -2.30896e+06    5.91662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.08084e+02    1.06694e+02    4.53315e-06


DD  step 60609999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       60610000   121220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45353e+03    2.40615e+04    1.64650e+04    1.36671e+03   -4.21279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29004e+03    1.41113e+05    4.76454e+05   -2.77179e+04   -3.53513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95171e+04   -2.87234e+06    5.66784e+05   -2.30555e+06    5.91730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10686e+02   -2.07991e+02    1.30865e+02    4.61690e-06


DD  step 60614999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       60615000   121230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54423e+03    2.36599e+04    1.62046e+04    1.46967e+03   -4.20542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29728e+03    1.41083e+05    4.72069e+05   -2.77314e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95612e+04   -2.86996e+06    5.64545e+05   -2.30541e+06    5.91797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09458e+02   -2.08193e+02   -1.36276e+01    4.46859e-06


DD  step 60619999  vol min/aver 0.652  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       60620000   121240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85779e+03    2.35344e+04    1.64756e+04    1.48179e+03   -4.08674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20794e+03    1.41241e+05    4.69934e+05   -2.76575e+04   -3.52435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94785e+04   -2.86789e+06    5.63082e+05   -2.30481e+06    5.91861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08657e+02   -2.07087e+02   -1.32980e+02    4.59326e-06


DD  step 60624999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       60625000   121250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62863e+03    2.40978e+04    1.64728e+04    1.31899e+03   -4.14335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18909e+03    1.40609e+05    4.71691e+05   -2.77093e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96430e+04   -2.87094e+06    5.66586e+05   -2.30436e+06    5.91926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.07861e+02   -5.49412e+01    4.53945e-06


DD  step 60629999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       60630000   121260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38601e+03    2.39308e+04    1.66353e+04    1.36960e+03   -4.27462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35251e+03    1.41216e+05    4.72834e+05   -2.76985e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95919e+04   -2.87054e+06    5.67677e+05   -2.30286e+06    5.91993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11175e+02   -2.07699e+02    7.79008e+00    4.53354e-06


DD  step 60634999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       60635000   121270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43406e+03    2.41144e+04    1.64509e+04    1.43889e+03   -4.21206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36291e+03    1.40970e+05    4.74298e+05   -2.77729e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96921e+04   -2.86722e+06    5.65672e+05   -2.30155e+06    5.92064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.08816e+02    1.11627e+02    4.55044e-06


DD  step 60639999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       60640000   121280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47463e+03    2.37121e+04    1.64973e+04    1.44896e+03   -4.14132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25291e+03    1.41395e+05    4.77044e+05   -2.76691e+04   -3.53519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94044e+04   -2.87177e+06    5.64886e+05   -2.30688e+06    5.92134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.07259e+02    6.77420e+01    4.61517e-06

Writing checkpoint, step 60642000 at Tue Sep 12 08:01:54 2023



DD  step 60644999  vol min/aver 0.644  load imb.: force  4.2%  pme mesh/force 0.596
           Step           Time
       60645000   121290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55316e+03    2.40199e+04    1.66259e+04    1.48133e+03   -4.29705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29110e+03    1.41253e+05    4.71323e+05   -2.76858e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95493e+04   -2.87030e+06    5.67647e+05   -2.30266e+06    5.92197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11158e+02   -2.07510e+02   -4.59731e+01    4.42006e-06


DD  step 60649999  vol min/aver 0.645  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       60650000   121300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66881e+03    2.38082e+04    1.66219e+04    1.48917e+03   -4.08390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34348e+03    1.41261e+05    4.70092e+05   -2.77274e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98186e+04   -2.86951e+06    5.64834e+05   -2.30467e+06    5.92263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.08132e+02   -1.67540e+01    4.46829e-06


DD  step 60654999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       60655000   121310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34368e+03    2.40134e+04    1.66213e+04    1.38845e+03   -4.20719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34436e+03    1.41498e+05    4.72435e+05   -2.77403e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95090e+04   -2.87062e+06    5.64988e+05   -2.30563e+06    5.92328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.08326e+02    2.39083e+01    4.53572e-06


DD  step 60659999  vol min/aver 0.660  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       60660000   121320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36535e+03    2.39736e+04    1.65993e+04    1.41626e+03   -4.27130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27519e+03    1.41419e+05    4.71685e+05   -2.76808e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94037e+04   -2.87068e+06    5.65129e+05   -2.30555e+06    5.92398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.07435e+02   -4.96550e+01    4.55800e-06


DD  step 60664999  vol min/aver 0.650  load imb.: force  4.7%  pme mesh/force 0.580
           Step           Time
       60665000   121330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50733e+03    2.45661e+04    1.64828e+04    1.41938e+03   -4.19453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25264e+03    1.40795e+05    4.72727e+05   -2.77319e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94633e+04   -2.86893e+06    5.69126e+05   -2.29980e+06    5.92459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11969e+02   -2.08200e+02    2.29776e+01    4.55079e-06


DD  step 60669999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       60670000   121340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78661e+03    2.37697e+04    1.64682e+04    1.29506e+03   -4.16737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27309e+03    1.41366e+05    4.71879e+05   -2.77001e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92620e+04   -2.87258e+06    5.67893e+05   -2.30469e+06    5.92528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11294e+02   -2.07723e+02   -1.44231e+01    4.54680e-06


DD  step 60674999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       60675000   121350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32197e+03    2.40001e+04    1.66324e+04    1.38195e+03   -4.16137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35012e+03    1.41524e+05    4.71706e+05   -2.77192e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93950e+04   -2.87041e+06    5.64791e+05   -2.30561e+06    5.92596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.08010e+02    3.68253e+01    4.50772e-06


DD  step 60679999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       60680000   121360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52061e+03    2.36391e+04    1.66893e+04    1.43281e+03   -4.32570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19680e+03    1.41270e+05    4.69992e+05   -2.76743e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96272e+04   -2.87066e+06    5.64453e+05   -2.30621e+06    5.92663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.07338e+02   -9.57542e+01    4.50680e-06


DD  step 60684999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       60685000   121370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39295e+03    2.36547e+04    1.65644e+04    1.42464e+03   -4.36353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.50411e+03    1.42206e+05    4.71363e+05   -2.77252e+04   -3.52597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95772e+04   -2.86737e+06    5.66236e+05   -2.30113e+06    5.92731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.08100e+02    6.07647e+01    4.48656e-06


DD  step 60689999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       60690000   121380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44431e+03    2.36073e+04    1.64211e+04    1.39134e+03   -4.07707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41853e+03    1.41229e+05    4.70121e+05   -2.76931e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94473e+04   -2.87180e+06    5.63938e+05   -2.30786e+06    5.92798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09126e+02   -2.07619e+02   -4.78361e+01    4.48771e-06


DD  step 60694999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       60695000   121390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48675e+03    2.37442e+04    1.64043e+04    1.42992e+03   -4.17504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46791e+03    1.41077e+05    4.73892e+05   -2.77062e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96064e+04   -2.86859e+06    5.63624e+05   -2.30497e+06    5.92864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08953e+02   -2.07814e+02    1.06517e+02    4.36078e-06


DD  step 60699999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       60700000   121400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48690e+03    2.37308e+04    1.64605e+04    1.39643e+03   -4.27852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34113e+03    1.41797e+05    4.70163e+05   -2.76877e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95259e+04   -2.87014e+06    5.66544e+05   -2.30360e+06    5.92931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.07538e+02   -6.87359e+01    4.55877e-06


DD  step 60704999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       60705000   121410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59926e+03    2.40103e+04    1.65359e+04    1.46730e+03   -4.16180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12990e+03    1.41406e+05    4.73480e+05   -2.77804e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94233e+04   -2.87084e+06    5.65295e+05   -2.30555e+06    5.92998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.08928e+02    1.89243e+01    4.39117e-06


DD  step 60709999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       60710000   121420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43229e+03    2.38129e+04    1.65570e+04    1.48369e+03   -4.25972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29897e+03    1.41802e+05    4.71527e+05   -2.77010e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95805e+04   -2.86953e+06    5.66159e+05   -2.30337e+06    5.93062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.07738e+02    5.04483e+00    4.59062e-06


DD  step 60714999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       60715000   121430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21558e+03    2.36415e+04    1.65051e+04    1.43239e+03   -4.17327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36791e+03    1.41769e+05    4.71596e+05   -2.76974e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.87032e+06    5.64505e+05   -2.30581e+06    5.93134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.07683e+02    3.66617e+01    4.65400e-06


DD  step 60719999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       60720000   121440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61705e+03    2.40599e+04    1.63867e+04    1.47928e+03   -4.07063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34478e+03    1.41623e+05    4.72439e+05   -2.77032e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96919e+04   -2.87010e+06    5.66987e+05   -2.30311e+06    5.93199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10797e+02   -2.07770e+02    1.79591e+01    4.62024e-06


DD  step 60724999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       60725000   121450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64399e+03    2.39287e+04    1.65020e+04    1.48288e+03   -4.32419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12355e+03    1.41446e+05    4.74229e+05   -2.77054e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95440e+04   -2.87244e+06    5.65262e+05   -2.30718e+06    5.93268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.07803e+02   -7.97609e+00    4.36520e-06


DD  step 60729999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       60730000   121460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67574e+03    2.42350e+04    1.65188e+04    1.42669e+03   -4.11577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15320e+03    1.40900e+05    4.70674e+05   -2.76870e+04   -3.52438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94620e+04   -2.86713e+06    5.68154e+05   -2.29898e+06    5.93328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11437e+02   -2.07528e+02   -1.23511e+01    4.50425e-06


DD  step 60734999  vol min/aver 0.682  load imb.: force  5.4%  pme mesh/force 0.580
           Step           Time
       60735000   121470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54563e+03    2.41520e+04    1.66649e+04    1.44657e+03   -4.25068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19264e+03    1.41177e+05    4.71157e+05   -2.76768e+04   -3.52617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95765e+04   -2.86818e+06    5.65499e+05   -2.30268e+06    5.93394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.07374e+02   -5.48457e+01    4.47477e-06


DD  step 60739999  vol min/aver 0.675  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       60740000   121480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56967e+03    2.35113e+04    1.67360e+04    1.42415e+03   -4.25590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23318e+03    1.41295e+05    4.71300e+05   -2.76935e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.87127e+06    5.66781e+05   -2.30449e+06    5.93460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10684e+02   -2.07625e+02   -5.58284e+01    4.57403e-06


DD  step 60744999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       60745000   121490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44445e+03    2.42079e+04    1.66162e+04    1.38709e+03   -4.32675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16775e+03    1.40826e+05    4.72225e+05   -2.77218e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93434e+04   -2.86937e+06    5.64853e+05   -2.30452e+06    5.93528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.08048e+02    7.19696e-01    4.54133e-06


DD  step 60749999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       60750000   121500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38607e+03    2.38714e+04    1.65397e+04    1.54640e+03   -4.19335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32645e+03    1.41082e+05    4.69285e+05   -2.77297e+04   -3.52487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95857e+04   -2.86917e+06    5.65405e+05   -2.30377e+06    5.93593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.08167e+02   -4.13242e+01    4.56035e-06


DD  step 60754999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       60755000   121510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70617e+03    2.41434e+04    1.65111e+04    1.38548e+03   -4.06115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35304e+03    1.40981e+05    4.74998e+05   -2.77356e+04   -3.53220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97081e+04   -2.87021e+06    5.67064e+05   -2.30315e+06    5.93664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.08255e+02    8.18007e+01    4.49681e-06


DD  step 60759999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       60760000   121520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59644e+03    2.40387e+04    1.66601e+04    1.44404e+03   -4.18322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19516e+03    1.40971e+05    4.71608e+05   -2.77261e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95090e+04   -2.87015e+06    5.65245e+05   -2.30491e+06    5.93727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.08113e+02   -3.22573e+01    4.53887e-06


DD  step 60764999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       60765000   121530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28749e+03    2.39003e+04    1.67892e+04    1.40655e+03   -4.29106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25765e+03    1.41002e+05    4.73252e+05   -2.77251e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93275e+04   -2.87177e+06    5.62249e+05   -2.30952e+06    5.93795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08200e+02   -2.08098e+02   -5.29135e+00    4.52618e-06


DD  step 60769999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       60770000   121540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60346e+03    2.35152e+04    1.64460e+04    1.51112e+03   -4.04760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38294e+03    1.41531e+05    4.75306e+05   -2.77290e+04   -3.53499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95382e+04   -2.87293e+06    5.63338e+05   -2.30959e+06    5.93860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08797e+02   -2.08157e+02    6.44309e+01    4.39602e-06

Writing checkpoint, step 60771550 at Tue Sep 12 08:16:54 2023



DD  step 60774999  vol min/aver 0.657  load imb.: force  3.7%  pme mesh/force 0.571
           Step           Time
       60775000   121550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44721e+03    2.37366e+04    1.67440e+04    1.39706e+03   -4.15120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25292e+03    1.40846e+05    4.71544e+05   -2.77221e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93878e+04   -2.87009e+06    5.64858e+05   -2.30523e+06    5.93924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.08053e+02   -2.86900e+01    4.59536e-06


DD  step 60779999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       60780000   121560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42819e+03    2.36825e+04    1.66875e+04    1.35255e+03   -4.32043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36884e+03    1.41083e+05    4.70480e+05   -2.77367e+04   -3.52795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95254e+04   -2.87140e+06    5.64103e+05   -2.30729e+06    5.93991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.08272e+02   -2.88302e+01    4.38860e-06


DD  step 60784999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       60785000   121570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31808e+03    2.42712e+04    1.66448e+04    1.29511e+03   -4.27795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34454e+03    1.41312e+05    4.68015e+05   -2.77325e+04   -3.52473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93403e+04   -2.87020e+06    5.64578e+05   -2.30563e+06    5.94059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.08210e+02   -7.95294e+01    4.39367e-06


DD  step 60789999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       60790000   121580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55838e+03    2.39187e+04    1.66878e+04    1.40401e+03   -4.14900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42680e+03    1.41628e+05    4.74020e+05   -2.77920e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93751e+04   -2.87182e+06    5.66836e+05   -2.30498e+06    5.94124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.09102e+02    1.11718e+02    4.49911e-06


DD  step 60794999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       60795000   121590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87745e+03    2.33306e+04    1.67410e+04    1.47479e+03   -4.22222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30032e+03    1.40733e+05    4.72161e+05   -2.76893e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96992e+04   -2.86925e+06    5.64011e+05   -2.30524e+06    5.94195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.07562e+02   -3.73827e+01    4.48900e-06


DD  step 60799999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       60800000   121600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35050e+03    2.38380e+04    1.65136e+04    1.41004e+03   -4.11234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35323e+03    1.41255e+05    4.72608e+05   -2.76989e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95197e+04   -2.86984e+06    5.64166e+05   -2.30567e+06    5.94262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.07706e+02    2.21475e+01    4.53490e-06


DD  step 60804999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       60805000   121610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27958e+03    2.39143e+04    1.65644e+04    1.38772e+03   -4.23125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27150e+03    1.41153e+05    4.73595e+05   -2.77395e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96232e+04   -2.87415e+06    5.64789e+05   -2.30936e+06    5.94325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09592e+02   -2.08315e+02    3.33023e+01    4.53936e-06


DD  step 60809999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       60810000   121620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52732e+03    2.37857e+04    1.67179e+04    1.53679e+03   -4.24468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36302e+03    1.41615e+05    4.73143e+05   -2.76843e+04   -3.53528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94686e+04   -2.87505e+06    5.65162e+05   -2.30989e+06    5.94397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.07486e+02   -5.79480e+01    4.48616e-06


DD  step 60814999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       60815000   121630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49463e+03    2.40760e+04    1.65390e+04    1.42054e+03   -4.07725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24204e+03    1.41022e+05    4.70060e+05   -2.77273e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93181e+04   -2.87119e+06    5.65216e+05   -2.30598e+06    5.94460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.08132e+02   -6.10915e+01    4.44911e-06


DD  step 60819999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       60820000   121640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32678e+03    2.39835e+04    1.64887e+04    1.43688e+03   -4.20373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31977e+03    1.41826e+05    4.72120e+05   -2.77530e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95891e+04   -2.87205e+06    5.66552e+05   -2.30549e+06    5.94525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.08516e+02   -1.11521e+01    4.64359e-06


DD  step 60824999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       60825000   121650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48123e+03    2.34952e+04    1.66865e+04    1.49042e+03   -4.21582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44372e+03    1.41743e+05    4.68673e+05   -2.76758e+04   -3.52341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97125e+04   -2.86758e+06    5.63183e+05   -2.30440e+06    5.94592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08711e+02   -2.07360e+02   -7.17941e+01    4.44814e-06


DD  step 60829999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       60830000   121660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74270e+03    2.38399e+04    1.66062e+04    1.42843e+03   -4.16431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27380e+03    1.41028e+05    4.70688e+05   -2.77316e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94795e+04   -2.87223e+06    5.65354e+05   -2.30688e+06    5.94659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.08195e+02   -9.47430e+01    4.53446e-06


DD  step 60834999  vol min/aver 0.692  load imb.: force  4.9%  pme mesh/force 0.575
           Step           Time
       60835000   121670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56608e+03    2.35760e+04    1.64407e+04    1.52800e+03   -4.11199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35069e+03    1.40998e+05    4.68853e+05   -2.77137e+04   -3.52413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96008e+04   -2.86904e+06    5.65173e+05   -2.30387e+06    5.94722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.07928e+02   -1.04119e+02    4.57548e-06


DD  step 60839999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       60840000   121680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58658e+03    2.42265e+04    1.65762e+04    1.42989e+03   -4.17673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39057e+03    1.41074e+05    4.73099e+05   -2.77021e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94253e+04   -2.86789e+06    5.64855e+05   -2.30304e+06    5.94794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.07753e+02    3.83960e+01    4.48338e-06


DD  step 60844999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       60845000   121690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73542e+03    2.38787e+04    1.66081e+04    1.50978e+03   -4.13408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26629e+03    1.41059e+05    4.74906e+05   -2.77192e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94748e+04   -2.87279e+06    5.66614e+05   -2.30617e+06    5.94859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.08009e+02    4.20581e+01    4.51767e-06


DD  step 60849999  vol min/aver 0.671  load imb.: force  3.6%  pme mesh/force 0.587
           Step           Time
       60850000   121700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50559e+03    2.37649e+04    1.66835e+04    1.51505e+03   -4.17243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37424e+03    1.41722e+05    4.71207e+05   -2.77400e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94908e+04   -2.87132e+06    5.67918e+05   -2.30341e+06    5.94925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.08322e+02   -3.48172e+01    4.66321e-06


DD  step 60854999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       60855000   121710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53871e+03    2.41011e+04    1.65350e+04    1.40443e+03   -4.32733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30686e+03    1.41028e+05    4.74190e+05   -2.77312e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95520e+04   -2.86967e+06    5.64400e+05   -2.30527e+06    5.94994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.08189e+02    5.62570e+01    4.37632e-06


DD  step 60859999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       60860000   121720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43200e+03    2.38428e+04    1.65500e+04    1.37637e+03   -4.15267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33744e+03    1.40961e+05    4.72709e+05   -2.76847e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94038e+04   -2.87125e+06    5.63317e+05   -2.30794e+06    5.95059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08785e+02   -2.07494e+02    2.16695e+01    4.43358e-06


DD  step 60864999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       60865000   121730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77875e+03    2.40346e+04    1.64724e+04    1.43545e+03   -4.24315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11531e+03    1.41059e+05    4.74641e+05   -2.77307e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95167e+04   -2.87030e+06    5.67552e+05   -2.30275e+06    5.95123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11106e+02   -2.08183e+02    2.78455e+01    4.58025e-06


DD  step 60869999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       60870000   121740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46374e+03    2.40706e+04    1.64434e+04    1.48562e+03   -4.22187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31337e+03    1.40927e+05    4.77416e+05   -2.77190e+04   -3.53425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95117e+04   -2.87056e+06    5.66484e+05   -2.30408e+06    5.95193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.08007e+02    1.36078e+02    4.54347e-06


DD  step 60874999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       60875000   121750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30039e+03    2.35542e+04    1.65339e+04    1.47170e+03   -4.16476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37215e+03    1.41602e+05    4.72011e+05   -2.76936e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93018e+04   -2.87308e+06    5.63626e+05   -2.30945e+06    5.95264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08955e+02   -2.07627e+02   -2.87025e+01    4.51012e-06


DD  step 60879999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       60880000   121760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45415e+03    2.39947e+04    1.66476e+04    1.32458e+03   -4.22795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41152e+03    1.40890e+05    4.71607e+05   -2.77127e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94747e+04   -2.87049e+06    5.66168e+05   -2.30433e+06    5.95328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.07912e+02    2.77242e+00    4.61242e-06


DD  step 60884999  vol min/aver 0.638  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       60885000   121770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34641e+03    2.41476e+04    1.66323e+04    1.32344e+03   -4.12871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19514e+03    1.40983e+05    4.72789e+05   -2.77055e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91846e+04   -2.87331e+06    5.63568e+05   -2.30975e+06    5.95393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08922e+02   -2.07805e+02   -2.71045e+01    4.45043e-06


DD  step 60889999  vol min/aver 0.656  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       60890000   121780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79632e+03    2.38863e+04    1.66067e+04    1.46072e+03   -4.26242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14878e+03    1.41021e+05    4.73636e+05   -2.77068e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95239e+04   -2.86778e+06    5.64390e+05   -2.30340e+06    5.95464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.07825e+02    3.80046e+01    4.47840e-06


DD  step 60894999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       60895000   121790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75067e+03    2.45554e+04    1.65042e+04    1.44931e+03   -4.16886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39712e+03    1.40638e+05    4.71838e+05   -2.77479e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96128e+04   -2.86729e+06    5.69354e+05   -2.29794e+06    5.95529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.08440e+02    4.40633e+01    4.64078e-06


DD  step 60899999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       60900000   121800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46729e+03    2.36399e+04    1.66942e+04    1.38494e+03   -4.36374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37583e+03    1.40875e+05    4.76586e+05   -2.77464e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96118e+04   -2.87151e+06    5.62625e+05   -2.30889e+06    5.95599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08406e+02   -2.08418e+02    1.25422e+02    4.49666e-06

Writing checkpoint, step 60901150 at Tue Sep 12 08:31:54 2023



DD  step 60904999  vol min/aver 0.676  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       60905000   121810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52064e+03    2.40857e+04    1.64159e+04    1.43517e+03   -4.22167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24604e+03    1.40589e+05    4.73432e+05   -2.76982e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97892e+04   -2.87272e+06    5.65104e+05   -2.30761e+06    5.95662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.07696e+02   -4.45280e+01    4.62112e-06


DD  step 60909999  vol min/aver 0.635  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       60910000   121820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46667e+03    2.36864e+04    1.67142e+04    1.43255e+03   -4.28430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23934e+03    1.41343e+05    4.74803e+05   -2.77310e+04   -3.53431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94464e+04   -2.87320e+06    5.64786e+05   -2.30841e+06    5.95734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.08186e+02    1.81790e+01    4.54554e-06


DD  step 60914999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       60915000   121830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58016e+03    2.40352e+04    1.64207e+04    1.44871e+03   -4.19845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21668e+03    1.41485e+05    4.72658e+05   -2.77463e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96042e+04   -2.87075e+06    5.63765e+05   -2.30699e+06    5.95806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09031e+02   -2.08416e+02   -1.02689e+01    4.50774e-06


DD  step 60919999  vol min/aver 0.639  load imb.: force  1.7%  pme mesh/force 0.563
           Step           Time
       60920000   121840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57448e+03    2.35974e+04    1.65333e+04    1.48213e+03   -4.09842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20496e+03    1.41078e+05    4.72754e+05   -2.77549e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97024e+04   -2.87030e+06    5.66247e+05   -2.30406e+06    5.95867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.08545e+02    5.58257e+00    4.60331e-06


DD  step 60924999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       60925000   121850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80349e+03    2.41734e+04    1.62858e+04    1.45532e+03   -4.13678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28067e+03    1.40679e+05    4.73213e+05   -2.77411e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93282e+04   -2.87122e+06    5.65483e+05   -2.30574e+06    5.95942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.08338e+02    3.79232e+01    4.37168e-06


DD  step 60929999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       60930000   121860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49414e+03    2.40814e+04    1.65480e+04    1.51957e+03   -4.27617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27161e+03    1.41435e+05    4.73340e+05   -2.76859e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94465e+04   -2.87241e+06    5.65754e+05   -2.30666e+06    5.96003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.07510e+02   -3.86430e+01    4.61236e-06


DD  step 60934999  vol min/aver 0.651  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       60935000   121870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32858e+03    2.37170e+04    1.63491e+04    1.34815e+03   -4.32830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22677e+03    1.41046e+05    4.68961e+05   -2.77444e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92577e+04   -2.87262e+06    5.63661e+05   -2.30896e+06    5.96063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08974e+02   -2.08388e+02   -5.48822e+01    4.50148e-06


DD  step 60939999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       60940000   121880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35049e+03    2.36826e+04    1.64840e+04    1.38603e+03   -4.15556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35357e+03    1.41300e+05    4.72678e+05   -2.77188e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92262e+04   -2.87271e+06    5.65787e+05   -2.30692e+06    5.96136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.08004e+02    3.45099e+00    4.44656e-06


DD  step 60944999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       60945000   121890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44095e+03    2.39124e+04    1.66770e+04    1.42954e+03   -4.23578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.55674e+03    1.41183e+05    4.71048e+05   -2.77206e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93153e+04   -2.87146e+06    5.65766e+05   -2.30569e+06    5.96203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.08031e+02   -2.01784e+01    4.55068e-06


DD  step 60949999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       60950000   121900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56058e+03    2.40623e+04    1.67195e+04    1.44718e+03   -4.18851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31586e+03    1.41441e+05    4.69954e+05   -2.76784e+04   -3.52655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94351e+04   -2.86948e+06    5.65629e+05   -2.30386e+06    5.96271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.07399e+02   -8.81168e+01    4.45382e-06


DD  step 60954999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       60955000   121910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28968e+03    2.37944e+04    1.65818e+04    1.41672e+03   -4.23886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32218e+03    1.41109e+05    4.73436e+05   -2.77555e+04   -3.53279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92525e+04   -2.87358e+06    5.65004e+05   -2.30857e+06    5.96340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.08554e+02    4.71799e+01    4.51896e-06


DD  step 60959999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       60960000   121920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44457e+03    2.41249e+04    1.67837e+04    1.41189e+03   -4.42243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39770e+03    1.41566e+05    4.73983e+05   -2.77090e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97365e+04   -2.86867e+06    5.67508e+05   -2.30116e+06    5.96406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11083e+02   -2.07857e+02    8.67556e+01    4.53910e-06


DD  step 60964999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       60965000   121930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81392e+03    2.40313e+04    1.65381e+04    1.35901e+03   -4.42205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24565e+03    1.40934e+05    4.68388e+05   -2.76798e+04   -3.52247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97408e+04   -2.86752e+06    5.63892e+05   -2.30363e+06    5.96475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.07419e+02   -1.08505e+02    4.50902e-06


DD  step 60969999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       60970000   121940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27251e+03    2.40452e+04    1.66006e+04    1.31199e+03   -4.25733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35335e+03    1.41349e+05    4.71375e+05   -2.77187e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95299e+04   -2.87259e+06    5.65943e+05   -2.30665e+06    5.96540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.08003e+02   -1.12697e+01    4.54870e-06


DD  step 60974999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       60975000   121950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59724e+03    2.40740e+04    1.66006e+04    1.38531e+03   -4.20846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19397e+03    1.40989e+05    4.72311e+05   -2.77428e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93706e+04   -2.87113e+06    5.67076e+05   -2.30406e+06    5.96607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.08363e+02   -2.80917e+01    4.60741e-06


DD  step 60979999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       60980000   121960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50622e+03    2.40158e+04    1.66828e+04    1.45534e+03   -4.21263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22075e+03    1.40780e+05    4.70602e+05   -2.77065e+04   -3.52628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94087e+04   -2.86953e+06    5.66125e+05   -2.30341e+06    5.96671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07820e+02   -5.88828e+01    4.68462e-06


DD  step 60984999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       60985000   121970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54394e+03    2.39803e+04    1.66945e+04    1.34456e+03   -4.23113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33527e+03    1.41350e+05    4.73179e+05   -2.77218e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97742e+04   -2.87089e+06    5.65466e+05   -2.30543e+06    5.96739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.08048e+02    2.60467e+01    4.51200e-06


DD  step 60989999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       60990000   121980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73046e+03    2.35732e+04    1.66734e+04    1.33937e+03   -4.15003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30198e+03    1.41258e+05    4.72276e+05   -2.77563e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93650e+04   -2.87194e+06    5.65435e+05   -2.30651e+06    5.96807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.08566e+02   -4.59680e+00    4.55311e-06


DD  step 60994999  vol min/aver 0.690  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       60995000   121990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76764e+03    2.38241e+04    1.65379e+04    1.46315e+03   -4.24733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16466e+03    1.41414e+05    4.70457e+05   -2.77326e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96518e+04   -2.87049e+06    5.65578e+05   -2.30492e+06    5.96880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.08211e+02   -6.18087e+01    4.52971e-06


DD  step 60999999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       61000000   122000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48955e+03    2.37116e+04    1.64923e+04    1.39672e+03   -4.23637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28179e+03    1.41674e+05    4.72281e+05   -2.77435e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95492e+04   -2.86941e+06    5.66652e+05   -2.30276e+06    5.96942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.08374e+02    6.41191e+00    4.61624e-06


DD  step 61004999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       61005000   122010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43342e+03    2.34390e+04    1.65982e+04    1.41674e+03   -4.23500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28604e+03    1.41737e+05    4.75438e+05   -2.77430e+04   -3.53557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93915e+04   -2.87380e+06    5.66538e+05   -2.30727e+06    5.97009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10550e+02   -2.08367e+02    6.64294e+01    4.57972e-06


DD  step 61009999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       61010000   122020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51620e+03    2.34078e+04    1.65074e+04    1.50803e+03   -4.24486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24524e+03    1.41575e+05    4.70685e+05   -2.77805e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91816e+04   -2.87376e+06    5.63453e+05   -2.31031e+06    5.97081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08860e+02   -2.08930e+02   -6.17559e+01    4.48625e-06


DD  step 61014999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       61015000   122030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60020e+03    2.40112e+04    1.67187e+04    1.43536e+03   -4.29642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15542e+03    1.41397e+05    4.66689e+05   -2.77064e+04   -3.52047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97213e+04   -2.86674e+06    5.67117e+05   -2.29963e+06    5.97143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10868e+02   -2.07818e+02   -8.69655e+01    4.53026e-06


DD  step 61019999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       61020000   122040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45179e+03    2.39968e+04    1.63995e+04    1.39449e+03   -4.20249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25174e+03    1.41638e+05    4.73049e+05   -2.76719e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96803e+04   -2.87050e+06    5.64971e+05   -2.30553e+06    5.97210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09692e+02   -2.07301e+02   -9.48479e+00    4.50078e-06


DD  step 61024999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       61025000   122050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44525e+03    2.41486e+04    1.62075e+04    1.35334e+03   -4.08084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35332e+03    1.41581e+05    4.72508e+05   -2.77596e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94892e+04   -2.87000e+06    5.66908e+05   -2.30310e+06    5.97274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.08616e+02    1.98719e+01    4.56762e-06


DD  step 61029999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       61030000   122060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48369e+03    2.35947e+04    1.65584e+04    1.46865e+03   -4.25765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35284e+03    1.41742e+05    4.74338e+05   -2.77076e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95264e+04   -2.87104e+06    5.64400e+05   -2.30664e+06    5.97344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.07837e+02    4.57697e+01    4.49712e-06

Writing checkpoint, step 61030900 at Tue Sep 12 08:46:54 2023



DD  step 61034999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       61035000   122070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64689e+03    2.41527e+04    1.65411e+04    1.38358e+03   -4.21462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26396e+03    1.40539e+05    4.73709e+05   -2.77214e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95174e+04   -2.87155e+06    5.65858e+05   -2.30569e+06    5.97408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.08042e+02   -3.41721e+00    4.54239e-06


DD  step 61039999  vol min/aver 0.651  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       61040000   122080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39377e+03    2.41508e+04    1.64151e+04    1.43799e+03   -4.24160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36458e+03    1.42611e+05    4.74940e+05   -2.77528e+04   -3.53497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95223e+04   -2.87213e+06    5.66498e+05   -2.30563e+06    5.97479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.08513e+02    7.76612e+01    4.47587e-06


DD  step 61044999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       61045000   122090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46324e+03    2.37901e+04    1.68714e+04    1.41446e+03   -4.14762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15811e+03    1.41734e+05    4.69691e+05   -2.77022e+04   -3.52622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95547e+04   -2.86939e+06    5.65891e+05   -2.30350e+06    5.97538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.07755e+02   -1.07505e+02    4.41934e-06


DD  step 61049999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       61050000   122100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65293e+03    2.38839e+04    1.66517e+04    1.43209e+03   -4.38986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26667e+03    1.41294e+05    4.73314e+05   -2.77297e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93629e+04   -2.87004e+06    5.65123e+05   -2.30491e+06    5.97605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.08168e+02    2.71069e+01    4.59159e-06


DD  step 61054999  vol min/aver 0.653  load imb.: force  1.8%  pme mesh/force 0.563
           Step           Time
       61055000   122110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83432e+03    2.37805e+04    1.63166e+04    1.39144e+03   -4.16480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25350e+03    1.41599e+05    4.70708e+05   -2.76560e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93839e+04   -2.86916e+06    5.64672e+05   -2.30449e+06    5.97673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.07063e+02   -8.55557e+01    4.51269e-06


DD  step 61059999  vol min/aver 0.666  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       61060000   122120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28333e+03    2.37344e+04    1.66426e+04    1.46811e+03   -4.20180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26791e+03    1.41614e+05    4.73761e+05   -2.77379e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97277e+04   -2.87156e+06    5.64392e+05   -2.30717e+06    5.97741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.08290e+02    1.93053e+01    4.54313e-06


DD  step 61064999  vol min/aver 0.634  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       61065000   122130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48922e+03    2.39977e+04    1.68213e+04    1.40665e+03   -4.32937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15781e+03    1.41465e+05    4.73408e+05   -2.77831e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94092e+04   -2.86972e+06    5.64676e+05   -2.30504e+06    5.97807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.08969e+02    5.87217e+01    4.49771e-06


DD  step 61069999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       61070000   122140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14873e+03    2.41047e+04    1.66686e+04    1.44139e+03   -4.11137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48262e+03    1.41669e+05    4.74926e+05   -2.77689e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93440e+04   -2.87031e+06    5.68627e+05   -2.30169e+06    5.97875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11696e+02   -2.08755e+02    1.58943e+02    4.58095e-06


DD  step 61074999  vol min/aver 0.642  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       61075000   122150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67884e+03    2.37596e+04    1.67501e+04    1.43837e+03   -4.13724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34060e+03    1.41013e+05    4.69984e+05   -2.77318e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93600e+04   -2.86860e+06    5.66467e+05   -2.30213e+06    5.97948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.08199e+02   -5.73564e+01    4.62385e-06


DD  step 61079999  vol min/aver 0.629  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       61080000   122160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68049e+03    2.41117e+04    1.66677e+04    1.36621e+03   -4.20558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10423e+03    1.41149e+05    4.71227e+05   -2.76418e+04   -3.52528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94517e+04   -2.86737e+06    5.64570e+05   -2.30280e+06    5.98017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.06852e+02   -1.08579e+02    4.57765e-06


DD  step 61084999  vol min/aver 0.648  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       61085000   122170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65525e+03    2.39051e+04    1.68433e+04    1.39983e+03   -4.21011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27526e+03    1.41236e+05    4.71168e+05   -2.77488e+04   -3.52869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93215e+04   -2.87085e+06    5.67610e+05   -2.30324e+06    5.98080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.08454e+02    1.54264e+01    4.62084e-06


DD  step 61089999  vol min/aver 0.647  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       61090000   122180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44074e+03    2.39908e+04    1.63832e+04    1.43894e+03   -4.29311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27372e+03    1.41016e+05    4.73518e+05   -2.76669e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93630e+04   -2.87181e+06    5.65499e+05   -2.30632e+06    5.98154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.07226e+02   -1.38061e+01    4.58023e-06


DD  step 61094999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       61095000   122190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28789e+03    2.37181e+04    1.64301e+04    1.44567e+03   -4.16626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42685e+03    1.41649e+05    4.73761e+05   -2.77111e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95018e+04   -2.87007e+06    5.65188e+05   -2.30488e+06    5.98220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.07889e+02    6.40713e+01    4.49237e-06


DD  step 61099999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       61100000   122200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44946e+03    2.39727e+04    1.65819e+04    1.48875e+03   -4.21401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36719e+03    1.41074e+05    4.72208e+05   -2.77069e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94980e+04   -2.86924e+06    5.64071e+05   -2.30517e+06    5.98285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.07825e+02   -1.78994e+01    4.52913e-06


DD  step 61104999  vol min/aver 0.657  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       61105000   122210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41408e+03    2.39585e+04    1.65864e+04    1.46623e+03   -4.18295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37627e+03    1.41155e+05    4.73185e+05   -2.77307e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.87152e+06    5.65968e+05   -2.30555e+06    5.98352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.08182e+02    8.75359e+01    4.40629e-06


DD  step 61109999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       61110000   122220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64633e+03    2.44806e+04    1.65345e+04    1.48306e+03   -4.28681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31359e+03    1.40434e+05    4.73120e+05   -2.78163e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94487e+04   -2.87144e+06    5.67519e+05   -2.30392e+06    5.98424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11089e+02   -2.09468e+02    3.75717e+01    4.45823e-06


DD  step 61114999  vol min/aver 0.640  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       61115000   122230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48418e+03    2.40023e+04    1.64998e+04    1.40977e+03   -4.19436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39843e+03    1.40574e+05    4.70646e+05   -2.77214e+04   -3.52711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92738e+04   -2.87074e+06    5.64567e+05   -2.30617e+06    5.98491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.08043e+02   -3.69791e+00    4.55832e-06


DD  step 61119999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       61120000   122240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62948e+03    2.41631e+04    1.65673e+04    1.41172e+03   -4.29883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12907e+03    1.40457e+05    4.67343e+05   -2.77201e+04   -3.52354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95052e+04   -2.87035e+06    5.64987e+05   -2.30537e+06    5.98557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.08023e+02   -1.55339e+02    4.51169e-06


DD  step 61124999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       61125000   122250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51548e+03    2.43835e+04    1.68109e+04    1.48391e+03   -4.28247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27944e+03    1.40471e+05    4.72850e+05   -2.77423e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93730e+04   -2.86862e+06    5.65738e+05   -2.30288e+06    5.98627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.08357e+02    7.38583e+01    4.53481e-06


DD  step 61129999  vol min/aver 0.658  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       61130000   122260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57361e+03    2.35898e+04    1.65586e+04    1.51036e+03   -4.26951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38710e+03    1.41144e+05    4.73868e+05   -2.77405e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96998e+04   -2.86978e+06    5.65474e+05   -2.30430e+06    5.98697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.08329e+02    8.46157e+01    4.55691e-06


DD  step 61134999  vol min/aver 0.649  load imb.: force  4.1%  pme mesh/force 0.564
           Step           Time
       61135000   122270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44744e+03    2.39606e+04    1.65830e+04    1.36144e+03   -4.16827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42560e+03    1.41732e+05    4.71913e+05   -2.77232e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94962e+04   -2.86972e+06    5.66366e+05   -2.30335e+06    5.98766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.08070e+02    2.56835e+01    4.58434e-06


DD  step 61139999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       61140000   122280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43524e+03    2.41073e+04    1.64900e+04    1.40735e+03   -4.19722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30363e+03    1.41087e+05    4.72336e+05   -2.77124e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93611e+04   -2.87132e+06    5.65306e+05   -2.30602e+06    5.98830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.07908e+02   -3.72487e+00    4.63937e-06


DD  step 61144999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       61145000   122290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56002e+03    2.37403e+04    1.67022e+04    1.46399e+03   -4.17498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30690e+03    1.40899e+05    4.71062e+05   -2.76957e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96044e+04   -2.87076e+06    5.66320e+05   -2.30444e+06    5.98895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.07658e+02   -7.46570e+01    4.58614e-06


DD  step 61149999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       61150000   122300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36456e+03    2.40160e+04    1.64258e+04    1.42857e+03   -4.18173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19128e+03    1.40515e+05    4.75608e+05   -2.76945e+04   -3.53592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94615e+04   -2.87479e+06    5.66346e+05   -2.30844e+06    5.98962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.07640e+02    2.75715e+01    4.58583e-06


DD  step 61154999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       61155000   122310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31749e+03    2.35794e+04    1.65642e+04    1.43591e+03   -4.19547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34203e+03    1.40596e+05    4.70182e+05   -2.76984e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94947e+04   -2.87220e+06    5.67188e+05   -2.30501e+06    5.99024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10907e+02   -2.07698e+02   -3.65550e+01    4.61954e-06


DD  step 61159999  vol min/aver 0.668  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       61160000   122320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57273e+03    2.38701e+04    1.64645e+04    1.43840e+03   -4.07990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40292e+03    1.40678e+05    4.72111e+05   -2.77282e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92532e+04   -2.87482e+06    5.64299e+05   -2.31052e+06    5.99103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.08146e+02   -7.95825e+01    4.50985e-06

Writing checkpoint, step 61160550 at Tue Sep 12 09:01:54 2023



DD  step 61164999  vol min/aver 0.662  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       61165000   122330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42327e+03    2.40857e+04    1.65014e+04    1.46742e+03   -4.14898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32077e+03    1.41509e+05    4.71048e+05   -2.77436e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93398e+04   -2.87033e+06    5.66556e+05   -2.30377e+06    5.99169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.08376e+02    1.97640e+01    4.59403e-06


DD  step 61169999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       61170000   122340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48157e+03    2.38740e+04    1.64592e+04    1.40005e+03   -4.18534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40146e+03    1.41205e+05    4.70412e+05   -2.77070e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92292e+04   -2.87025e+06    5.64843e+05   -2.30541e+06    5.99240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.07827e+02   -5.01478e+01    4.52693e-06


DD  step 61174999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       61175000   122350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70716e+03    2.37955e+04    1.66514e+04    1.36129e+03   -4.26560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14299e+03    1.40793e+05    4.73415e+05   -2.77125e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94435e+04   -2.87146e+06    5.64483e+05   -2.30698e+06    5.99305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.07910e+02   -1.66014e+01    4.42673e-06


DD  step 61179999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       61180000   122360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58795e+03    2.43536e+04    1.63658e+04    1.41760e+03   -4.15210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34971e+03    1.40931e+05    4.71593e+05   -2.77235e+04   -3.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93719e+04   -2.86779e+06    5.66159e+05   -2.30163e+06    5.99370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.08074e+02   -2.27687e+00    4.54269e-06


DD  step 61184999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       61185000   122370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43702e+03    2.40896e+04    1.64012e+04    1.38627e+03   -4.15218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25317e+03    1.41233e+05    4.73650e+05   -2.76984e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97006e+04   -2.86831e+06    5.64908e+05   -2.30340e+06    5.99437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.07697e+02    2.46730e+01    4.60412e-06


DD  step 61189999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       61190000   122380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48816e+03    2.44231e+04    1.67323e+04    1.41283e+03   -4.18435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35164e+03    1.40920e+05    4.72870e+05   -2.77105e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92994e+04   -2.86930e+06    5.65363e+05   -2.30394e+06    5.99502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.07879e+02    6.64086e+01    4.52385e-06


DD  step 61194999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       61195000   122390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56495e+03    2.42361e+04    1.65617e+04    1.42214e+03   -4.17106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24528e+03    1.40759e+05    4.71778e+05   -2.76995e+04   -3.52781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95817e+04   -2.86953e+06    5.63764e+05   -2.30577e+06    5.99573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.07715e+02   -6.13886e+01    4.54438e-06


DD  step 61199999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       61200000   122400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53072e+03    2.42648e+04    1.64510e+04    1.40520e+03   -4.22446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33958e+03    1.41055e+05    4.69301e+05   -2.77602e+04   -3.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93707e+04   -2.87009e+06    5.65658e+05   -2.30444e+06    5.99636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.08625e+02   -3.86545e+01    4.43078e-06


DD  step 61204999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       61205000   122410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50413e+03    2.38114e+04    1.64704e+04    1.40154e+03   -4.01527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22461e+03    1.40601e+05    4.77042e+05   -2.76824e+04   -3.53461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95151e+04   -2.87174e+06    5.66046e+05   -2.30570e+06    5.99700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07458e+02    5.94320e+01    4.57050e-06


DD  step 61209999  vol min/aver 0.654  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       61210000   122420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64810e+03    2.39333e+04    1.66708e+04    1.47302e+03   -4.07236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16841e+03    1.40937e+05    4.71263e+05   -2.77367e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95103e+04   -2.87078e+06    5.64634e+05   -2.30615e+06    5.99774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.08272e+02   -2.20580e+01    4.65638e-06


DD  step 61214999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       61215000   122430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30721e+03    2.37471e+04    1.64962e+04    1.32819e+03   -4.25855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28934e+03    1.40833e+05    4.74785e+05   -2.77096e+04   -3.53350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96663e+04   -2.87302e+06    5.64461e+05   -2.30855e+06    5.99837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.07866e+02    1.79586e+01    4.60262e-06


DD  step 61219999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       61220000   122440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25023e+03    2.41370e+04    1.63184e+04    1.38002e+03   -4.23528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19288e+03    1.40889e+05    4.74885e+05   -2.77251e+04   -3.53383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94621e+04   -2.87327e+06    5.62624e+05   -2.31065e+06    5.99906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08405e+02   -2.08098e+02    2.82753e+01    4.48558e-06


DD  step 61224999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       61225000   122450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63529e+03    2.35571e+04    1.64994e+04    1.44366e+03   -4.17223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25782e+03    1.41093e+05    4.76421e+05   -2.77176e+04   -3.53598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95608e+04   -2.87340e+06    5.64632e+05   -2.30877e+06    5.99972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.07986e+02    4.92220e+01    4.52445e-06


DD  step 61229999  vol min/aver 0.653  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       61230000   122460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67745e+03    2.39793e+04    1.67038e+04    1.45670e+03   -4.19388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23938e+03    1.41266e+05    4.73684e+05   -2.76996e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95680e+04   -2.86833e+06    5.67339e+05   -2.30099e+06    6.00037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10990e+02   -2.07716e+02    2.30588e+01    4.51260e-06


DD  step 61234999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       61235000   122470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39753e+03    2.45255e+04    1.64340e+04    1.42638e+03   -4.19982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28155e+03    1.41165e+05    4.70901e+05   -2.76831e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93391e+04   -2.86890e+06    5.67037e+05   -2.30187e+06    6.00100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.07470e+02   -3.54428e+01    4.56391e-06


DD  step 61239999  vol min/aver 0.656  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       61240000   122480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18131e+03    2.38893e+04    1.68324e+04    1.46131e+03   -4.29704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31030e+03    1.40783e+05    4.74930e+05   -2.77066e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.87014e+06    5.66464e+05   -2.30367e+06    6.00162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.07821e+02    1.01674e+02    4.60456e-06


DD  step 61244999  vol min/aver 0.647  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       61245000   122490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29851e+03    2.39667e+04    1.64070e+04    1.43454e+03   -4.29919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20145e+03    1.41663e+05    4.75576e+05   -2.77332e+04   -3.53836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91724e+04   -2.87668e+06    5.65636e+05   -2.31104e+06    6.00234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.08220e+02    5.09792e+01    4.55229e-06


DD  step 61249999  vol min/aver 0.644  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       61250000   122500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62889e+03    2.41015e+04    1.65147e+04    1.38351e+03   -4.12553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25626e+03    1.40852e+05    4.75591e+05   -2.76843e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95967e+04   -2.87042e+06    5.67212e+05   -2.30321e+06    6.00303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.07486e+02    6.68738e+01    4.60563e-06


DD  step 61254999  vol min/aver 0.638  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       61255000   122510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40806e+03    2.37530e+04    1.67248e+04    1.45863e+03   -4.15001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51255e+03    1.41544e+05    4.71709e+05   -2.77157e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96553e+04   -2.86708e+06    5.66633e+05   -2.30045e+06    6.00367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.07958e+02    7.47251e+01    4.52682e-06


DD  step 61259999  vol min/aver 0.634  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       61260000   122520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62617e+03    2.40569e+04    1.66663e+04    1.48531e+03   -4.17616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23250e+03    1.40525e+05    4.71548e+05   -2.76770e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94760e+04   -2.86780e+06    5.64069e+05   -2.30373e+06    6.00433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09197e+02   -2.07377e+02   -3.59573e+01    4.49888e-06


DD  step 61264999  vol min/aver 0.626  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       61265000   122530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38077e+03    2.38297e+04    1.66057e+04    1.35759e+03   -4.21861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13513e+03    1.40970e+05    4.69194e+05   -2.77132e+04   -3.52618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96654e+04   -2.87098e+06    5.63577e+05   -2.30740e+06    6.00501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08928e+02   -2.07920e+02   -8.12587e+01    4.45335e-06


DD  step 61269999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       61270000   122540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31256e+03    2.39555e+04    1.64934e+04    1.49444e+03   -4.21317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30131e+03    1.41372e+05    4.75592e+05   -2.76735e+04   -3.53415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95046e+04   -2.87201e+06    5.64402e+05   -2.30761e+06    6.00573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.07326e+02    3.18936e+01    4.51417e-06


DD  step 61274999  vol min/aver 0.632  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       61275000   122550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73288e+03    2.38317e+04    1.64304e+04    1.51606e+03   -4.24005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40792e+03    1.40766e+05    4.76376e+05   -2.77424e+04   -3.53574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94106e+04   -2.87325e+06    5.67762e+05   -2.30549e+06    6.00632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11222e+02   -2.08358e+02    1.10544e+02    4.49443e-06


DD  step 61279999  vol min/aver 0.652  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       61280000   122560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47139e+03    2.36815e+04    1.66094e+04    1.45796e+03   -4.24375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38894e+03    1.41327e+05    4.74442e+05   -2.77074e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96079e+04   -2.86998e+06    5.64827e+05   -2.30515e+06    6.00698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.07833e+02    5.98651e+01    4.68688e-06


DD  step 61284999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       61285000   122570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31225e+03    2.36440e+04    1.65132e+04    1.38788e+03   -4.19671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47534e+03    1.41545e+05    4.72873e+05   -2.77142e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94898e+04   -2.87191e+06    5.67156e+05   -2.30475e+06    6.00768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10889e+02   -2.07936e+02    3.48129e+01    4.62490e-06


DD  step 61289999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       61290000   122580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36470e+03    2.43266e+04    1.66895e+04    1.56294e+03   -4.35413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16566e+03    1.41087e+05    4.73433e+05   -2.77182e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97643e+04   -2.86979e+06    5.66461e+05   -2.30333e+06    6.00831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.07994e+02    4.07106e+01    4.57535e-06

Writing checkpoint, step 61290250 at Tue Sep 12 09:16:54 2023



DD  step 61294999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       61295000   122590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42250e+03    2.39488e+04    1.67250e+04    1.53504e+03   -4.23201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33869e+03    1.41002e+05    4.76578e+05   -2.77241e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95679e+04   -2.87076e+06    5.64094e+05   -2.30667e+06    6.00904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09211e+02   -2.08084e+02    1.11114e+02    4.53250e-06


DD  step 61299999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       61300000   122600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39985e+03    2.39217e+04    1.66582e+04    1.40432e+03   -4.20428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27281e+03    1.41553e+05    4.72191e+05   -2.77395e+04   -3.53387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95588e+04   -2.87486e+06    5.65545e+05   -2.30931e+06    6.00971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.08315e+02    8.33650e+00    4.62177e-06


DD  step 61304999  vol min/aver 0.620  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       61305000   122610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61192e+03    2.39732e+04    1.64952e+04    1.34047e+03   -4.09633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26180e+03    1.40816e+05    4.71731e+05   -2.77199e+04   -3.52781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92590e+04   -2.87014e+06    5.66075e+05   -2.30406e+06    6.01028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.08021e+02    2.45067e+01    4.52279e-06


DD  step 61309999  vol min/aver 0.645  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       61310000   122620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32275e+03    2.40264e+04    1.66072e+04    1.34052e+03   -4.30419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33643e+03    1.41270e+05    4.74035e+05   -2.77158e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93697e+04   -2.87148e+06    5.65400e+05   -2.30608e+06    6.01096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.07959e+02    6.57372e+01    4.60816e-06


DD  step 61314999  vol min/aver 0.641  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       61315000   122630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34061e+03    2.41076e+04    1.68212e+04    1.54345e+03   -4.36001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24994e+03    1.40883e+05    4.73398e+05   -2.76716e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94251e+04   -2.87075e+06    5.66279e+05   -2.30447e+06    6.01167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10409e+02   -2.07296e+02    2.51715e+01    4.47191e-06


DD  step 61319999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       61320000   122640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80522e+03    2.37928e+04    1.65695e+04    1.42751e+03   -4.16154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21003e+03    1.41342e+05    4.72289e+05   -2.77604e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97612e+04   -2.86834e+06    5.65730e+05   -2.30261e+06    6.01235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.08628e+02    6.98117e+00    4.58079e-06


DD  step 61324999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       61325000   122650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69955e+03    2.37195e+04    1.67020e+04    1.41909e+03   -4.26305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34978e+03    1.41119e+05    4.73248e+05   -2.77361e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93650e+04   -2.87067e+06    5.66038e+05   -2.30463e+06    6.01303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.08264e+02    2.57339e+01    4.71141e-06


DD  step 61329999  vol min/aver 0.645  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       61330000   122660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43485e+03    2.38835e+04    1.65526e+04    1.39099e+03   -4.25532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25955e+03    1.41242e+05    4.72160e+05   -2.76681e+04   -3.52632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94913e+04   -2.86783e+06    5.65052e+05   -2.30278e+06    6.01366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.07245e+02    3.34741e+00    4.63570e-06


DD  step 61334999  vol min/aver 0.677  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       61335000   122670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55678e+03    2.41540e+04    1.64550e+04    1.42123e+03   -4.14153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30858e+03    1.41387e+05    4.70325e+05   -2.77264e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95838e+04   -2.86899e+06    5.64935e+05   -2.30406e+06    6.01435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.08118e+02   -2.22722e+01    4.72147e-06


DD  step 61339999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       61340000   122680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54652e+03    2.37308e+04    1.65647e+04    1.48943e+03   -4.13743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30100e+03    1.41629e+05    4.70065e+05   -2.76734e+04   -3.52599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96646e+04   -2.86881e+06    5.65787e+05   -2.30302e+06    6.01501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.07325e+02   -4.09659e+01    4.56319e-06


DD  step 61344999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       61345000   122690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59930e+03    2.35242e+04    1.67277e+04    1.43824e+03   -4.31470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27341e+03    1.41456e+05    4.73107e+05   -2.77150e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96700e+04   -2.87183e+06    5.66761e+05   -2.30506e+06    6.01562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.07947e+02    1.46937e+01    4.55297e-06


DD  step 61349999  vol min/aver 0.647  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       61350000   122700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67082e+03    2.35596e+04    1.65205e+04    1.40738e+03   -4.20372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19630e+03    1.41386e+05    4.73886e+05   -2.76894e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92990e+04   -2.87169e+06    5.65486e+05   -2.30621e+06    6.01629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.07563e+02   -2.83668e+01    4.59199e-06


DD  step 61354999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       61355000   122710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51324e+03    2.41726e+04    1.64516e+04    1.47225e+03   -4.14894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32412e+03    1.41377e+05    4.68842e+05   -2.77092e+04   -3.52438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94216e+04   -2.86866e+06    5.66161e+05   -2.30250e+06    6.01699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.07860e+02   -5.29296e+01    4.50457e-06


DD  step 61359999  vol min/aver 0.670  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       61360000   122720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43360e+03    2.39555e+04    1.64644e+04    1.44965e+03   -4.25021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36800e+03    1.41290e+05    4.72094e+05   -2.76861e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96134e+04   -2.87217e+06    5.62963e+05   -2.30921e+06    6.01767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08591e+02   -2.07515e+02   -3.50474e+01    4.57282e-06


DD  step 61364999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       61365000   122730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49808e+03    2.38015e+04    1.64165e+04    1.43507e+03   -4.20297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29699e+03    1.41165e+05    4.73771e+05   -2.77717e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96739e+04   -2.86922e+06    5.63726e+05   -2.30549e+06    6.01829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09010e+02   -2.08797e+02    8.50048e+01    4.54326e-06


DD  step 61369999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       61370000   122740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48977e+03    2.37596e+04    1.65363e+04    1.41966e+03   -4.09525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23469e+03    1.41094e+05    4.76990e+05   -2.76892e+04   -3.53540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94900e+04   -2.87217e+06    5.66541e+05   -2.30563e+06    6.01893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.07560e+02    9.42689e+01    4.60156e-06


DD  step 61374999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       61375000   122750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55230e+03    2.39419e+04    1.66389e+04    1.48394e+03   -4.22130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12669e+03    1.40581e+05    4.70103e+05   -2.76845e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93271e+04   -2.87252e+06    5.66655e+05   -2.30586e+06    6.01960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.07491e+02   -1.24227e+02    4.52109e-06


DD  step 61379999  vol min/aver 0.663  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       61380000   122760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25479e+03    2.42365e+04    1.65784e+04    1.39762e+03   -4.32748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34825e+03    1.41301e+05    4.73857e+05   -2.76984e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95992e+04   -2.86985e+06    5.67528e+05   -2.30232e+06    6.02025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11094e+02   -2.07699e+02    6.70415e+01    4.62233e-06


DD  step 61384999  vol min/aver 0.664  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       61385000   122770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39830e+03    2.37994e+04    1.65125e+04    1.39918e+03   -4.24893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34155e+03    1.41365e+05    4.74442e+05   -2.77852e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.87258e+06    5.65000e+05   -2.30758e+06    6.02096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.09001e+02    9.14899e+01    4.41652e-06


DD  step 61389999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       61390000   122780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33149e+03    2.39012e+04    1.65981e+04    1.43816e+03   -4.18288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14782e+03    1.41025e+05    4.73584e+05   -2.76941e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96501e+04   -2.87055e+06    5.64787e+05   -2.30576e+06    6.02162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.07633e+02    3.04381e+01    4.60389e-06


DD  step 61394999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       61395000   122790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48956e+03    2.37842e+04    1.63988e+04    1.42663e+03   -4.24241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25711e+03    1.41022e+05    4.72190e+05   -2.77113e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94740e+04   -2.86912e+06    5.62762e+05   -2.30636e+06    6.02234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08481e+02   -2.07892e+02   -2.29451e+01    4.46951e-06


DD  step 61399999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       61400000   122800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37171e+03    2.40323e+04    1.65463e+04    1.45170e+03   -4.16239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33642e+03    1.41065e+05    4.70183e+05   -2.77151e+04   -3.52306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95267e+04   -2.86642e+06    5.66118e+05   -2.30030e+06    6.02298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07948e+02   -7.67090e-01    4.58642e-06


DD  step 61404999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       61405000   122810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47991e+03    2.39411e+04    1.66748e+04    1.46863e+03   -4.17030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40789e+03    1.41258e+05    4.71772e+05   -2.77294e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94021e+04   -2.86955e+06    5.66265e+05   -2.30328e+06    6.02367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.08163e+02    3.61980e+01    4.56651e-06


DD  step 61409999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       61410000   122820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67126e+03    2.37629e+04    1.64984e+04    1.35402e+03   -4.30754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28709e+03    1.41226e+05    4.70260e+05   -2.76787e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92223e+04   -2.86933e+06    5.66533e+05   -2.30280e+06    6.02430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.07403e+02   -4.24111e+01    4.51869e-06


DD  step 61414999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       61415000   122830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75680e+03    2.38716e+04    1.64897e+04    1.36859e+03   -4.04006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21238e+03    1.40794e+05    4.72149e+05   -2.76688e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95985e+04   -2.87237e+06    5.65295e+05   -2.30708e+06    6.02498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.07256e+02   -9.73410e+01    4.52320e-06


DD  step 61419999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       61420000   122840.00000

Writing checkpoint, step 61420000 at Tue Sep 12 09:31:54 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93400e+03    2.37048e+04    1.65812e+04    1.36338e+03   -4.25518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32937e+03    1.41611e+05    4.72403e+05   -2.77255e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92619e+04   -2.87040e+06    5.65091e+05   -2.30531e+06    6.02559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.08104e+02    5.64456e+01    4.56967e-06


DD  step 61424999  vol min/aver 0.671  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       61425000   122850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21118e+03    2.38589e+04    1.66862e+04    1.50083e+03   -4.34409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28752e+03    1.41210e+05    4.72240e+05   -2.77468e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93141e+04   -2.87204e+06    5.67397e+05   -2.30465e+06    6.02625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11021e+02   -2.08424e+02   -5.49225e+00    4.64534e-06


DD  step 61429999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       61430000   122860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17268e+03    2.42023e+04    1.63439e+04    1.44942e+03   -4.22634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40721e+03    1.41123e+05    4.73261e+05   -2.77132e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92867e+04   -2.87041e+06    5.64895e+05   -2.30551e+06    6.02699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.07920e+02    8.50008e+01    4.47183e-06


DD  step 61434999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       61435000   122870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39919e+03    2.39777e+04    1.64582e+04    1.41851e+03   -4.23796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23517e+03    1.40737e+05    4.69787e+05   -2.76935e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94848e+04   -2.87103e+06    5.64336e+05   -2.30670e+06    6.02760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.07625e+02   -1.10837e+02    4.56399e-06


DD  step 61439999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       61440000   122880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49325e+03    2.35949e+04    1.64662e+04    1.43649e+03   -4.16791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29909e+03    1.41276e+05    4.70809e+05   -2.76542e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96900e+04   -2.87064e+06    5.66819e+05   -2.30382e+06    6.02827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10705e+02   -2.07036e+02   -8.85063e+01    4.59738e-06


DD  step 61444999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       61445000   122890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37660e+03    2.40971e+04    1.65622e+04    1.48712e+03   -4.07823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26634e+03    1.40896e+05    4.70428e+05   -2.77528e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95694e+04   -2.87250e+06    5.65956e+05   -2.30654e+06    6.02897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.08514e+02   -2.22280e+01    4.43565e-06


DD  step 61449999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       61450000   122900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35998e+03    2.37887e+04    1.66592e+04    1.44856e+03   -4.31796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21812e+03    1.40960e+05    4.72651e+05   -2.77248e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94377e+04   -2.87150e+06    5.65810e+05   -2.30569e+06    6.02962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.08094e+02    1.83736e+01    4.64067e-06


DD  step 61454999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       61455000   122910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46975e+03    2.35273e+04    1.66354e+04    1.40203e+03   -4.24774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16542e+03    1.40812e+05    4.73597e+05   -2.77795e+04   -3.53425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92013e+04   -2.87547e+06    5.64963e+05   -2.31051e+06    6.03030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.08915e+02   -4.12940e+01    4.67367e-06


DD  step 61459999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       61460000   122920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50351e+03    2.41292e+04    1.66348e+04    1.40418e+03   -4.25145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26456e+03    1.41146e+05    4.73261e+05   -2.76843e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95567e+04   -2.87000e+06    5.65129e+05   -2.30487e+06    6.03099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.07488e+02    3.00592e+01    4.50766e-06


DD  step 61464999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       61465000   122930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45508e+03    2.42800e+04    1.64544e+04    1.50435e+03   -4.19205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36745e+03    1.40732e+05    4.74472e+05   -2.77408e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94704e+04   -2.87058e+06    5.65032e+05   -2.30554e+06    6.03166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.08333e+02    8.02978e+01    4.59599e-06


DD  step 61469999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       61470000   122940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42015e+03    2.37900e+04    1.66073e+04    1.45094e+03   -4.15578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35273e+03    1.41629e+05    4.75730e+05   -2.77450e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95300e+04   -2.87133e+06    5.64943e+05   -2.30639e+06    6.03239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.08397e+02    1.14283e+02    4.50463e-06


DD  step 61474999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       61475000   122950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51727e+03    2.41046e+04    1.64102e+04    1.43195e+03   -4.10255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31893e+03    1.41852e+05    4.75889e+05   -2.76797e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95837e+04   -2.86801e+06    5.67464e+05   -2.30054e+06    6.03302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11059e+02   -2.07418e+02    9.05480e+01    4.49870e-06


DD  step 61479999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       61480000   122960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49235e+03    2.40561e+04    1.66968e+04    1.45234e+03   -4.22421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05645e+03    1.40807e+05    4.73309e+05   -2.77342e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95688e+04   -2.87349e+06    5.65336e+05   -2.30815e+06    6.03368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.08235e+02   -5.25620e+01    4.55615e-06


DD  step 61484999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.544
           Step           Time
       61485000   122970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46296e+03    2.38644e+04    1.64034e+04    1.43624e+03   -4.16578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32004e+03    1.41534e+05    4.74668e+05   -2.77048e+04   -3.53377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96464e+04   -2.87231e+06    5.63373e+05   -2.30894e+06    6.03441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08816e+02   -2.07794e+02    6.65923e+01    4.61386e-06


DD  step 61489999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       61490000   122980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61962e+03    2.38648e+04    1.64332e+04    1.36147e+03   -4.41132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16738e+03    1.40908e+05    4.73623e+05   -2.77670e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94700e+04   -2.87376e+06    5.64996e+05   -2.30877e+06    6.03502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.08726e+02   -4.46620e+01    4.55081e-06


DD  step 61494999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       61495000   122990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47292e+03    2.37494e+04    1.64790e+04    1.45631e+03   -4.26695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30985e+03    1.40647e+05    4.68857e+05   -2.77039e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93495e+04   -2.87341e+06    5.66482e+05   -2.30693e+06    6.03566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.07781e+02   -1.19202e+02    4.52311e-06


DD  step 61499999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       61500000   123000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45539e+03    2.37821e+04    1.65660e+04    1.38093e+03   -4.29800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32829e+03    1.40689e+05    4.73983e+05   -2.77117e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94760e+04   -2.87290e+06    5.63889e+05   -2.30901e+06    6.03634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09099e+02   -2.07897e+02    3.38051e+01    4.44051e-06


DD  step 61504999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.587
           Step           Time
       61505000   123010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48300e+03    2.40456e+04    1.66382e+04    1.41860e+03   -4.31408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38973e+03    1.40577e+05    4.71771e+05   -2.76826e+04   -3.52749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95144e+04   -2.86965e+06    5.66145e+05   -2.30351e+06    6.03699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.07461e+02    7.73485e+00    4.52396e-06


DD  step 61509999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       61510000   123020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36280e+03    2.37015e+04    1.65770e+04    1.46234e+03   -4.17943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34214e+03    1.41021e+05    4.72967e+05   -2.77753e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94895e+04   -2.87344e+06    5.65205e+05   -2.30824e+06    6.03767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.08852e+02    6.20467e+01    4.43737e-06


DD  step 61514999  vol min/aver 0.696  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       61515000   123030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85450e+03    2.40049e+04    1.66716e+04    1.43301e+03   -4.31341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13283e+03    1.41005e+05    4.66206e+05   -2.77203e+04   -3.52111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95256e+04   -2.86831e+06    5.67552e+05   -2.30076e+06    6.03832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11106e+02   -2.08026e+02   -1.72173e+02    4.61501e-06


DD  step 61519999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       61520000   123040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79666e+03    2.37204e+04    1.64435e+04    1.55390e+03   -4.31927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27570e+03    1.41439e+05    4.70065e+05   -2.76896e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93621e+04   -2.87043e+06    5.65814e+05   -2.30461e+06    6.03900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.07566e+02   -1.05829e+02    4.52600e-06


DD  step 61524999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       61525000   123050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46370e+03    2.36708e+04    1.65281e+04    1.50353e+03   -4.25877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21659e+03    1.41199e+05    4.70803e+05   -2.77246e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.87047e+06    5.64886e+05   -2.30559e+06    6.03968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.08090e+02   -5.93802e+01    4.51849e-06


DD  step 61529999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       61530000   123060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45820e+03    2.42067e+04    1.65188e+04    1.40700e+03   -4.27006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12802e+03    1.41076e+05    4.72029e+05   -2.76707e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94514e+04   -2.87079e+06    5.63497e+05   -2.30729e+06    6.04040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08884e+02   -2.07284e+02   -4.98745e+01    4.53402e-06


DD  step 61534999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       61535000   123070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63889e+03    2.40448e+04    1.66347e+04    1.44894e+03   -4.16380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28198e+03    1.41335e+05    4.74809e+05   -2.77637e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93460e+04   -2.86928e+06    5.65002e+05   -2.30427e+06    6.04108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.08677e+02    7.26513e+01    4.50884e-06


DD  step 61539999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       61540000   123080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57418e+03    2.38168e+04    1.64785e+04    1.44484e+03   -4.19102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30444e+03    1.40674e+05    4.72502e+05   -2.76948e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96694e+04   -2.87068e+06    5.67291e+05   -2.30339e+06    6.04174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10963e+02   -2.07644e+02    1.64001e+01    4.39601e-06


DD  step 61544999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       61545000   123090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61046e+03    2.36378e+04    1.64730e+04    1.53681e+03   -4.26623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28764e+03    1.40194e+05    4.77855e+05   -2.77317e+04   -3.53657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94917e+04   -2.87348e+06    5.64143e+05   -2.30934e+06    6.04242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.08197e+02    1.10191e+02    4.68120e-06

Writing checkpoint, step 61549700 at Tue Sep 12 09:46:54 2023



DD  step 61549999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       61550000   123100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69608e+03    2.43448e+04    1.66732e+04    1.51248e+03   -4.31373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24418e+03    1.41007e+05    4.73550e+05   -2.76679e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95333e+04   -2.86660e+06    5.66345e+05   -2.30026e+06    6.04311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.07241e+02    6.19656e+00    4.60059e-06


DD  step 61554999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       61555000   123110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49534e+03    2.40766e+04    1.65770e+04    1.48652e+03   -4.36970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20692e+03    1.41309e+05    4.71193e+05   -2.77331e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94680e+04   -2.86946e+06    5.65002e+05   -2.30445e+06    6.04377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.08218e+02   -4.59356e+01    4.51898e-06


DD  step 61559999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       61560000   123120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56614e+03    2.38694e+04    1.64940e+04    1.43992e+03   -4.16876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16055e+03    1.41130e+05    4.73036e+05   -2.77810e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93216e+04   -2.87300e+06    5.68754e+05   -2.30424e+06    6.04438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11766e+02   -2.08937e+02    1.19422e+01    4.60517e-06


DD  step 61564999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       61565000   123130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54157e+03    2.36572e+04    1.65724e+04    1.45537e+03   -4.18419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16205e+03    1.42076e+05    4.71212e+05   -2.77584e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96676e+04   -2.87150e+06    5.65935e+05   -2.30556e+06    6.04509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.08598e+02   -5.90305e+01    4.62014e-06


DD  step 61569999  vol min/aver 0.675  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       61570000   123140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54595e+03    2.39088e+04    1.63897e+04    1.53524e+03   -4.22923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22102e+03    1.40961e+05    4.70958e+05   -2.76900e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92746e+04   -2.87251e+06    5.63176e+05   -2.30934e+06    6.04578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08708e+02   -2.07573e+02   -8.97045e+01    4.64770e-06


DD  step 61574999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       61575000   123150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68668e+03    2.42108e+04    1.64741e+04    1.37603e+03   -4.26124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07708e+03    1.40599e+05    4.71550e+05   -2.77018e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96066e+04   -2.87021e+06    5.66986e+05   -2.30322e+06    6.04639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10796e+02   -2.07749e+02   -6.29114e+01    4.67734e-06


DD  step 61579999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       61580000   123160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61152e+03    2.38549e+04    1.66375e+04    1.44087e+03   -4.21100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38084e+03    1.41479e+05    4.72602e+05   -2.76523e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96175e+04   -2.87035e+06    5.67185e+05   -2.30317e+06    6.04707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.07009e+02    4.82047e+00    4.63225e-06


DD  step 61584999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       61585000   123170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64889e+03    2.39623e+04    1.67026e+04    1.48690e+03   -4.18922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38212e+03    1.41369e+05    4.72378e+05   -2.76845e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96251e+04   -2.86707e+06    5.66278e+05   -2.30079e+06    6.04777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.07491e+02   -6.26492e+00    4.53544e-06


DD  step 61589999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       61590000   123180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26485e+03    2.38346e+04    1.65521e+04    1.45895e+03   -4.36938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26245e+03    1.41836e+05    4.70587e+05   -2.77772e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94145e+04   -2.87063e+06    5.65079e+05   -2.30555e+06    6.04838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.08880e+02   -1.71180e+01    4.66769e-06


DD  step 61594999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       61595000   123190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39024e+03    2.40085e+04    1.64252e+04    1.39427e+03   -4.21799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20427e+03    1.41651e+05    4.72994e+05   -2.77215e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94057e+04   -2.87199e+06    5.63806e+05   -2.30819e+06    6.04910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09053e+02   -2.08045e+02    2.75211e+01    4.58312e-06


DD  step 61599999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       61600000   123200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41152e+03    2.38157e+04    1.67293e+04    1.41477e+03   -4.20669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24571e+03    1.41012e+05    4.77172e+05   -2.77066e+04   -3.53702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95695e+04   -2.87356e+06    5.64006e+05   -2.30956e+06    6.04974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09163e+02   -2.07821e+02    9.74795e+01    4.60914e-06


DD  step 61604999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       61605000   123210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54136e+03    2.40318e+04    1.67104e+04    1.47044e+03   -4.29414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23402e+03    1.41380e+05    4.70256e+05   -2.76515e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96358e+04   -2.87030e+06    5.65464e+05   -2.30484e+06    6.05042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.06996e+02   -7.18876e+01    4.52461e-06


DD  step 61609999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       61610000   123220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46528e+03    2.37192e+04    1.64362e+04    1.44429e+03   -4.28336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19887e+03    1.41695e+05    4.74346e+05   -2.77170e+04   -3.53326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95861e+04   -2.87237e+06    5.66573e+05   -2.30580e+06    6.05108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.07977e+02    3.35594e+01    4.58246e-06


DD  step 61614999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       61615000   123230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23469e+03    2.38006e+04    1.66390e+04    1.41385e+03   -4.30736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34685e+03    1.41205e+05    4.74464e+05   -2.76894e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94490e+04   -2.87092e+06    5.63982e+05   -2.30694e+06    6.05177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.07563e+02    6.28344e+01    4.48025e-06


DD  step 61619999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       61620000   123240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51668e+03    2.34630e+04    1.63976e+04    1.45320e+03   -4.33499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36470e+03    1.41560e+05    4.74905e+05   -2.77150e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93721e+04   -2.87353e+06    5.65825e+05   -2.30770e+06    6.05237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.07947e+02    5.30108e+01    4.53045e-06


DD  step 61624999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       61625000   123250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80730e+03    2.41528e+04    1.66824e+04    1.56964e+03   -4.43429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32222e+03    1.41203e+05    4.70068e+05   -2.76889e+04   -3.52367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96581e+04   -2.86633e+06    5.66593e+05   -2.29974e+06    6.05306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.07556e+02   -2.28645e+01    4.52953e-06


DD  step 61629999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       61630000   123260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67600e+03    2.37494e+04    1.66619e+04    1.45157e+03   -4.25059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29988e+03    1.41242e+05    4.72137e+05   -2.76813e+04   -3.52636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97792e+04   -2.86730e+06    5.66233e+05   -2.30107e+06    6.05374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.07442e+02   -2.45087e+01    4.59568e-06


DD  step 61634999  vol min/aver 0.665  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       61635000   123270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45742e+03    2.40125e+04    1.67090e+04    1.46667e+03   -4.24968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22848e+03    1.41353e+05    4.72322e+05   -2.77083e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95508e+04   -2.87159e+06    5.66503e+05   -2.30509e+06    6.05437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.07846e+02   -3.38988e+01    4.54338e-06


DD  step 61639999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       61640000   123280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45512e+03    2.37722e+04    1.66529e+04    1.29577e+03   -4.19986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25952e+03    1.41414e+05    4.75549e+05   -2.77451e+04   -3.53551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95548e+04   -2.87350e+06    5.66503e+05   -2.30700e+06    6.05510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.08399e+02    9.94045e+01    4.52778e-06


DD  step 61644999  vol min/aver 0.674  load imb.: force  4.0%  pme mesh/force 0.578
           Step           Time
       61645000   123290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27934e+03    2.41491e+04    1.67129e+04    1.44981e+03   -4.31655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31849e+03    1.41353e+05    4.74424e+05   -2.77259e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96737e+04   -2.86720e+06    5.65172e+05   -2.30203e+06    6.05576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.08110e+02    1.14375e+02    4.59370e-06


DD  step 61649999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       61650000   123300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72869e+03    2.33805e+04    1.64812e+04    1.54394e+03   -4.22317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19455e+03    1.41557e+05    4.74884e+05   -2.76915e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94407e+04   -2.86988e+06    5.63887e+05   -2.30599e+06    6.05645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09097e+02   -2.07595e+02    2.55382e+01    4.55555e-06


DD  step 61654999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       61655000   123310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23921e+03    2.40616e+04    1.64207e+04    1.39918e+03   -4.16870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31389e+03    1.41568e+05    4.75048e+05   -2.77459e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95211e+04   -2.87103e+06    5.64951e+05   -2.30608e+06    6.05715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.08410e+02    6.53717e+01    4.50711e-06


DD  step 61659999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       61660000   123320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52581e+03    2.38917e+04    1.64609e+04    1.43924e+03   -4.28676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15267e+03    1.41552e+05    4.70452e+05   -2.76985e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96630e+04   -2.87067e+06    5.65396e+05   -2.30527e+06    6.05782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07700e+02   -6.80842e+01    4.52861e-06


DD  step 61664999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       61665000   123330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53369e+03    2.37464e+04    1.67266e+04    1.47571e+03   -4.23660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18673e+03    1.41402e+05    4.71488e+05   -2.76841e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94676e+04   -2.86774e+06    5.66198e+05   -2.30154e+06    6.05843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.07485e+02   -1.61248e+01    4.63880e-06


DD  step 61669999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       61670000   123340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71129e+03    2.37922e+04    1.65579e+04    1.37348e+03   -4.13557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15636e+03    1.41678e+05    4.71862e+05   -2.77169e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97005e+04   -2.87155e+06    5.65427e+05   -2.30612e+06    6.05908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.07975e+02   -4.11387e+01    4.51653e-06


DD  step 61674999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       61675000   123350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71365e+03    2.41015e+04    1.67442e+04    1.57412e+03   -4.20123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25812e+03    1.41161e+05    4.72530e+05   -2.77226e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94911e+04   -2.87092e+06    5.66114e+05   -2.30481e+06    6.05979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.08061e+02   -1.18550e+01    4.59812e-06

Writing checkpoint, step 61679350 at Tue Sep 12 10:01:54 2023



DD  step 61679999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       61680000   123360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55898e+03    2.38313e+04    1.66258e+04    1.46260e+03   -4.21244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28949e+03    1.41198e+05    4.74219e+05   -2.77862e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94907e+04   -2.87016e+06    5.62478e+05   -2.30768e+06    6.06045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08325e+02   -2.09015e+02    8.42095e+01    4.57190e-06


DD  step 61684999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       61685000   123370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59798e+03    2.38923e+04    1.66218e+04    1.33626e+03   -4.16336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31027e+03    1.41405e+05    4.73039e+05   -2.77311e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94221e+04   -2.87011e+06    5.67147e+05   -2.30296e+06    6.06106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10885e+02   -2.08189e+02    1.44015e+01    4.63491e-06


DD  step 61689999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       61690000   123380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41308e+03    2.40616e+04    1.66063e+04    1.42812e+03   -4.20504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21560e+03    1.41197e+05    4.70841e+05   -2.76583e+04   -3.52624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95488e+04   -2.86879e+06    5.64728e+05   -2.30406e+06    6.06173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.07097e+02   -4.34733e+01    4.59592e-06


DD  step 61694999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       61695000   123390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54029e+03    2.40091e+04    1.66122e+04    1.37209e+03   -4.25838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31907e+03    1.41888e+05    4.72290e+05   -2.77089e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94590e+04   -2.86863e+06    5.67258e+05   -2.30137e+06    6.06239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.07856e+02    5.50856e+01    4.47227e-06


DD  step 61699999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       61700000   123400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62986e+03    2.42708e+04    1.64396e+04    1.38105e+03   -4.13478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33440e+03    1.41838e+05    4.74281e+05   -2.77036e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95853e+04   -2.86801e+06    5.68472e+05   -2.29954e+06    6.06311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11611e+02   -2.07776e+02    1.14657e+02    4.53156e-06


DD  step 61704999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       61705000   123410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65841e+03    2.43461e+04    1.68091e+04    1.53760e+03   -4.37088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18247e+03    1.41294e+05    4.74466e+05   -2.77115e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95043e+04   -2.86738e+06    5.65834e+05   -2.30154e+06    6.06376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.07895e+02    6.73682e+01    4.42175e-06


DD  step 61709999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       61710000   123420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53574e+03    2.38243e+04    1.65705e+04    1.50828e+03   -4.26245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24356e+03    1.42275e+05    4.73024e+05   -2.77444e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95143e+04   -2.86892e+06    5.66139e+05   -2.30278e+06    6.06445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.08388e+02    4.66020e+01    4.65308e-06


DD  step 61714999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       61715000   123430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54895e+03    2.38537e+04    1.65013e+04    1.50219e+03   -4.16114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28131e+03    1.41037e+05    4.72094e+05   -2.77041e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94093e+04   -2.87130e+06    5.63787e+05   -2.30752e+06    6.06505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.07784e+02   -9.50519e+00    4.52291e-06


DD  step 61719999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       61720000   123440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65309e+03    2.36515e+04    1.65785e+04    1.39135e+03   -4.26693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21050e+03    1.41398e+05    4.73482e+05   -2.77004e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92383e+04   -2.87172e+06    5.64474e+05   -2.30725e+06    6.06574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.07728e+02   -3.96360e+01    4.58516e-06


DD  step 61724999  vol min/aver 0.726  load imb.: force  8.5%  pme mesh/force 0.579
           Step           Time
       61725000   123450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67874e+03    2.41092e+04    1.65388e+04    1.44985e+03   -4.25971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34075e+03    1.41966e+05    4.70308e+05   -2.76752e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92740e+04   -2.86881e+06    5.66277e+05   -2.30253e+06    6.06645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.07351e+02   -4.00845e+01    4.53082e-06


DD  step 61729999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       61730000   123460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57939e+03    2.41817e+04    1.64480e+04    1.39788e+03   -4.29863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31637e+03    1.41598e+05    4.73511e+05   -2.77804e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93749e+04   -2.86911e+06    5.65637e+05   -2.30348e+06    6.06712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.08928e+02    6.11655e+01    4.49495e-06


DD  step 61734999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       61735000   123470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80085e+03    2.41128e+04    1.66508e+04    1.35847e+03   -4.30167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20244e+03    1.41855e+05    4.72098e+05   -2.77119e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95959e+04   -2.87085e+06    5.66088e+05   -2.30477e+06    6.06776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.07900e+02   -4.07775e+01    4.51402e-06


DD  step 61739999  vol min/aver 0.699  load imb.: force  6.1%  pme mesh/force 0.638
           Step           Time
       61740000   123480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73096e+03    2.38620e+04    1.65480e+04    1.47319e+03   -4.28106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20421e+03    1.41318e+05    4.78502e+05   -2.76918e+04   -3.53881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93645e+04   -2.87379e+06    5.64431e+05   -2.30935e+06    6.06845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09396e+02   -2.07599e+02    1.07009e+02    4.45362e-06


DD  step 61744999  vol min/aver 0.672  load imb.: force  3.8%  pme mesh/force 0.566
           Step           Time
       61745000   123490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77267e+03    2.40274e+04    1.67408e+04    1.48137e+03   -4.37449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29612e+03    1.41696e+05    4.72673e+05   -2.77218e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94139e+04   -2.87137e+06    5.65862e+05   -2.30551e+06    6.06913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.08049e+02    6.64299e+00    4.50731e-06


DD  step 61749999  vol min/aver 0.675  load imb.: force  4.6%  pme mesh/force 0.581
           Step           Time
       61750000   123500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40233e+03    2.41623e+04    1.64844e+04    1.37111e+03   -4.41050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20565e+03    1.41751e+05    4.70236e+05   -2.76846e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96756e+04   -2.87121e+06    5.63407e+05   -2.30780e+06    6.06976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08835e+02   -2.07492e+02   -8.92470e+01    4.47445e-06


DD  step 61754999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       61755000   123510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42310e+03    2.41635e+04    1.64934e+04    1.49079e+03   -4.24464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18711e+03    1.41547e+05    4.73110e+05   -2.76921e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95053e+04   -2.86934e+06    5.66493e+05   -2.30285e+06    6.07041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.07604e+02   -2.60414e+01    4.53050e-06


DD  step 61759999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       61760000   123520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52473e+03    2.40692e+04    1.66498e+04    1.39666e+03   -4.35992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34703e+03    1.40989e+05    4.70370e+05   -2.77173e+04   -3.52523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94635e+04   -2.86849e+06    5.67480e+05   -2.30101e+06    6.07102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11067e+02   -2.07981e+02   -8.87399e+00    4.60437e-06


DD  step 61764999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       61765000   123530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47410e+03    2.40525e+04    1.64186e+04    1.39796e+03   -4.23891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18338e+03    1.41557e+05    4.74336e+05   -2.77492e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93433e+04   -2.87238e+06    5.63696e+05   -2.30869e+06    6.07178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.08461e+02    6.15431e+00    4.44925e-06


DD  step 61769999  vol min/aver 0.665  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       61770000   123540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52322e+03    2.38299e+04    1.64149e+04    1.42391e+03   -4.22450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04959e+03    1.41648e+05    4.70036e+05   -2.76901e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97224e+04   -2.87021e+06    5.63455e+05   -2.30676e+06    6.07241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08861e+02   -2.07574e+02   -9.11698e+01    4.59752e-06


DD  step 61774999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       61775000   123550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48726e+03    2.40107e+04    1.68756e+04    1.34732e+03   -4.26161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25133e+03    1.41271e+05    4.73312e+05   -2.76851e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94423e+04   -2.86889e+06    5.66214e+05   -2.30267e+06    6.07308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.07499e+02    5.75797e+01    4.50790e-06


DD  step 61779999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       61780000   123560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37063e+03    2.39209e+04    1.66971e+04    1.42249e+03   -4.14603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36657e+03    1.41695e+05    4.70165e+05   -2.76978e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94998e+04   -2.87239e+06    5.65868e+05   -2.30652e+06    6.07376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.07689e+02   -8.35662e+01    4.51857e-06


DD  step 61784999  vol min/aver 0.680  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       61785000   123570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36471e+03    2.40179e+04    1.65375e+04    1.41145e+03   -4.13597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35492e+03    1.41351e+05    4.72615e+05   -2.76998e+04   -3.52845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97157e+04   -2.86891e+06    5.65179e+05   -2.30374e+06    6.07441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.07719e+02    7.67990e+01    4.66136e-06


DD  step 61789999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       61790000   123580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70888e+03    2.37069e+04    1.66219e+04    1.43638e+03   -4.24331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21399e+03    1.41721e+05    4.73203e+05   -2.77695e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93670e+04   -2.87106e+06    5.64982e+05   -2.30608e+06    6.07508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.08765e+02    1.95792e+01    4.46910e-06


DD  step 61794999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       61795000   123590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24550e+03    2.42752e+04    1.67864e+04    1.36355e+03   -4.21735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29971e+03    1.41520e+05    4.72527e+05   -2.77001e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92506e+04   -2.87188e+06    5.66413e+05   -2.30546e+06    6.07573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07724e+02   -9.96712e+00    4.42877e-06


DD  step 61799999  vol min/aver 0.655  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       61800000   123600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61645e+03    2.39473e+04    1.66422e+04    1.38916e+03   -4.27181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28577e+03    1.41501e+05    4.73124e+05   -2.77127e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93440e+04   -2.87104e+06    5.65076e+05   -2.30597e+06    6.07644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.07913e+02    2.43245e+01    4.54002e-06


DD  step 61804999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       61805000   123610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69904e+03    2.43012e+04    1.65482e+04    1.41334e+03   -4.21745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07842e+03    1.40443e+05    4.73876e+05   -2.77008e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95122e+04   -2.86780e+06    5.65957e+05   -2.30184e+06    6.07710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.07734e+02    5.21958e+01    4.42104e-06

Writing checkpoint, step 61808900 at Tue Sep 12 10:16:54 2023



DD  step 61809999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       61810000   123620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31878e+03    2.43585e+04    1.66385e+04    1.51750e+03   -4.22129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38080e+03    1.41317e+05    4.73509e+05   -2.77007e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95514e+04   -2.86871e+06    5.65179e+05   -2.30353e+06    6.07778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.07732e+02    9.41634e+01    4.51779e-06


DD  step 61814999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       61815000   123630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73685e+03    2.35609e+04    1.65670e+04    1.43267e+03   -4.24356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21909e+03    1.41467e+05    4.73517e+05   -2.76681e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95895e+04   -2.87166e+06    5.65758e+05   -2.30590e+06    6.07840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.07245e+02   -2.30917e+01    4.54589e-06


DD  step 61819999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       61820000   123640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77835e+03    2.38382e+04    1.66038e+04    1.53254e+03   -4.28727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25455e+03    1.41440e+05    4.73786e+05   -2.77386e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95138e+04   -2.86861e+06    5.65885e+05   -2.30272e+06    6.07911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.08300e+02    6.52583e+01    4.47408e-06


DD  step 61824999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       61825000   123650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68166e+03    2.38861e+04    1.65228e+04    1.45751e+03   -4.25581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18373e+03    1.41005e+05    4.72312e+05   -2.77219e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87318e+06    5.65243e+05   -2.30794e+06    6.07977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.08050e+02   -7.78935e+01    4.48320e-06


DD  step 61829999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       61830000   123660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48514e+03    2.37497e+04    1.66549e+04    1.41746e+03   -4.29256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34732e+03    1.41328e+05    4.74338e+05   -2.77262e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96391e+04   -2.86873e+06    5.64958e+05   -2.30377e+06    6.08044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.08114e+02    8.28768e+01    4.48090e-06


DD  step 61834999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.592
           Step           Time
       61835000   123670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40008e+03    2.38467e+04    1.65790e+04    1.38467e+03   -4.38391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22701e+03    1.41310e+05    4.72787e+05   -2.76737e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95816e+04   -2.87019e+06    5.64658e+05   -2.30554e+06    6.08109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.07329e+02   -1.63931e+01    4.60634e-06


DD  step 61839999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       61840000   123680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76899e+03    2.37226e+04    1.67116e+04    1.42138e+03   -4.31573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27585e+03    1.41498e+05    4.72815e+05   -2.77350e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87064e+06    5.65710e+05   -2.30493e+06    6.08171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.08246e+02   -1.12437e+01    4.52043e-06


DD  step 61844999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       61845000   123690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60953e+03    2.37584e+04    1.66495e+04    1.43171e+03   -4.25501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14220e+03    1.40889e+05    4.75451e+05   -2.77659e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94441e+04   -2.87227e+06    5.64376e+05   -2.30790e+06    6.08238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.08711e+02    1.77763e+01    4.43895e-06


DD  step 61849999  vol min/aver 0.692  load imb.: force  4.2%  pme mesh/force 0.565
           Step           Time
       61850000   123700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75545e+03    2.36270e+04    1.66683e+04    1.42536e+03   -4.40732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21303e+03    1.40957e+05    4.72541e+05   -2.77044e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94582e+04   -2.87362e+06    5.66652e+05   -2.30697e+06    6.08306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.07788e+02   -5.21067e+01    4.47453e-06


DD  step 61854999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       61855000   123710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82800e+03    2.41776e+04    1.64976e+04    1.43479e+03   -4.27769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16909e+03    1.40632e+05    4.69527e+05   -2.76809e+04   -3.52333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95891e+04   -2.86743e+06    5.65738e+05   -2.30169e+06    6.08376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.07436e+02   -6.14334e+01    4.60930e-06


DD  step 61859999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       61860000   123720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33623e+03    2.38362e+04    1.67168e+04    1.42856e+03   -4.13218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23765e+03    1.40933e+05    4.74082e+05   -2.77786e+04   -3.53375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95502e+04   -2.87354e+06    5.63323e+05   -2.31021e+06    6.08440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08788e+02   -2.08901e+02    4.27945e+01    4.47250e-06


DD  step 61864999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       61865000   123730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40554e+03    2.40200e+04    1.64302e+04    1.40371e+03   -4.21885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33566e+03    1.41239e+05    4.72724e+05   -2.77405e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96172e+04   -2.87304e+06    5.66087e+05   -2.30695e+06    6.08509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.08329e+02    2.04087e+01    4.46129e-06


DD  step 61869999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       61870000   123740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76842e+03    2.41466e+04    1.66480e+04    1.33999e+03   -4.25395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27586e+03    1.41461e+05    4.71655e+05   -2.76752e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96321e+04   -2.86775e+06    5.65608e+05   -2.30214e+06    6.08577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.07351e+02   -3.24106e+01    4.42139e-06


DD  step 61874999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       61875000   123750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23852e+03    2.41412e+04    1.66056e+04    1.45032e+03   -4.37399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38223e+03    1.41390e+05    4.74619e+05   -2.76963e+04   -3.53169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96076e+04   -2.87032e+06    5.66053e+05   -2.30427e+06    6.08645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.07667e+02    5.73183e+01    4.52485e-06


DD  step 61879999  vol min/aver 0.688  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       61880000   123760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62346e+03    2.37278e+04    1.65598e+04    1.45711e+03   -4.28863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21862e+03    1.41011e+05    4.71206e+05   -2.77370e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94600e+04   -2.87079e+06    5.65335e+05   -2.30546e+06    6.08709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.08276e+02   -4.55991e+01    4.62095e-06


DD  step 61884999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       61885000   123770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46653e+03    2.35876e+04    1.63876e+04    1.38043e+03   -4.37263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12012e+03    1.41406e+05    4.72521e+05   -2.77118e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94742e+04   -2.87318e+06    5.63874e+05   -2.30931e+06    6.08775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09091e+02   -2.07900e+02   -4.80973e+01    4.59069e-06


DD  step 61889999  vol min/aver 0.685  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       61890000   123780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37220e+03    2.36558e+04    1.66962e+04    1.45307e+03   -4.36393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26306e+03    1.41130e+05    4.73285e+05   -2.77840e+04   -3.53400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92519e+04   -2.87504e+06    5.65831e+05   -2.30921e+06    6.08845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.08983e+02    1.53078e+01    4.65667e-06


DD  step 61894999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       61895000   123790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36786e+03    2.44844e+04    1.66395e+04    1.49060e+03   -4.34235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16989e+03    1.40533e+05    4.74489e+05   -2.77396e+04   -3.53409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93935e+04   -2.87361e+06    5.67481e+05   -2.30613e+06    6.08914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11067e+02   -2.08316e+02    5.35066e+01    4.50985e-06


DD  step 61899999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       61900000   123800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61091e+03    2.37328e+04    1.67105e+04    1.39486e+03   -4.39176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37085e+03    1.41316e+05    4.70719e+05   -2.77938e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95387e+04   -2.87080e+06    5.65399e+05   -2.30540e+06    6.08979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.09129e+02   -5.23625e+00    4.59626e-06


DD  step 61904999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       61905000   123810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75860e+03    2.35935e+04    1.67287e+04    1.39850e+03   -4.23995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26253e+03    1.41472e+05    4.71640e+05   -2.77221e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95131e+04   -2.87086e+06    5.66722e+05   -2.30414e+06    6.09043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.08053e+02   -4.85267e+01    4.54456e-06


DD  step 61909999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       61910000   123820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37547e+03    2.37814e+04    1.66293e+04    1.43975e+03   -4.23765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30765e+03    1.41191e+05    4.75170e+05   -2.77517e+04   -3.53529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96280e+04   -2.87376e+06    5.62703e+05   -2.31105e+06    6.09114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08448e+02   -2.08497e+02    2.39595e+01    4.58856e-06


DD  step 61914999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       61915000   123830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35713e+03    2.37725e+04    1.64561e+04    1.49426e+03   -4.26704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34639e+03    1.41447e+05    4.74266e+05   -2.77302e+04   -3.53619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95416e+04   -2.87550e+06    5.66205e+05   -2.30930e+06    6.09180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.08175e+02    3.42740e+01    4.48799e-06


DD  step 61919999  vol min/aver 0.710  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       61920000   123840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68148e+03    2.41162e+04    1.65638e+04    1.37864e+03   -4.25232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24942e+03    1.41145e+05    4.74945e+05   -2.77555e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95425e+04   -2.87004e+06    5.65597e+05   -2.30445e+06    6.09251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.08554e+02    1.10951e+02    4.58665e-06


DD  step 61924999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       61925000   123850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55078e+03    2.45302e+04    1.63683e+04    1.41143e+03   -4.37843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27834e+03    1.40791e+05    4.69953e+05   -2.77359e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95480e+04   -2.86965e+06    5.64477e+05   -2.30517e+06    6.09318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.08261e+02   -2.78513e+01    4.61682e-06


DD  step 61929999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       61930000   123860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63128e+03    2.42345e+04    1.67708e+04    1.48652e+03   -4.24742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18176e+03    1.41014e+05    4.76504e+05   -2.77293e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96129e+04   -2.86884e+06    5.66842e+05   -2.30200e+06    6.09378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.08162e+02    1.08626e+02    4.48834e-06


DD  step 61934999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       61935000   123870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36545e+03    2.36374e+04    1.64704e+04    1.49741e+03   -4.23917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31113e+03    1.41137e+05    4.69693e+05   -2.77492e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94790e+04   -2.87209e+06    5.66646e+05   -2.30544e+06    6.09442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.08459e+02   -4.95700e+01    4.56134e-06

Writing checkpoint, step 61938600 at Tue Sep 12 10:31:54 2023



DD  step 61939999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       61940000   123880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71712e+03    2.39152e+04    1.63448e+04    1.38894e+03   -4.26920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16432e+03    1.41633e+05    4.70206e+05   -2.76881e+04   -3.52640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96141e+04   -2.86938e+06    5.63530e+05   -2.30585e+06    6.09519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08902e+02   -2.07545e+02   -6.08507e+01    4.51636e-06


DD  step 61944999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       61945000   123890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73720e+03    2.39593e+04    1.65079e+04    1.43858e+03   -4.19952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16610e+03    1.41210e+05    4.70988e+05   -2.76772e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93315e+04   -2.87085e+06    5.65922e+05   -2.30493e+06    6.09579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.07381e+02   -6.87907e+01    4.58978e-06


DD  step 61949999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       61950000   123900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49798e+03    2.37911e+04    1.63996e+04    1.38394e+03   -4.28014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30809e+03    1.41745e+05    4.68472e+05   -2.77280e+04   -3.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92919e+04   -2.87171e+06    5.63182e+05   -2.30853e+06    6.09649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08711e+02   -2.08142e+02   -8.23542e+01    4.42541e-06


DD  step 61954999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       61955000   123910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51252e+03    2.39917e+04    1.63984e+04    1.46407e+03   -4.27581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19126e+03    1.41502e+05    4.73448e+05   -2.77510e+04   -3.53435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92140e+04   -2.87465e+06    5.65352e+05   -2.30930e+06    6.09713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.08487e+02    1.24609e+01    4.57458e-06


DD  step 61959999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       61960000   123920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48621e+03    2.41537e+04    1.64293e+04    1.43532e+03   -4.15295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27534e+03    1.41400e+05    4.71083e+05   -2.77111e+04   -3.52669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95828e+04   -2.86871e+06    5.64068e+05   -2.30464e+06    6.09783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09197e+02   -2.07888e+02    1.71930e+01    4.65468e-06


DD  step 61964999  vol min/aver 0.654  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       61965000   123930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55088e+03    2.42354e+04    1.65398e+04    1.47287e+03   -4.22680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26780e+03    1.41292e+05    4.70926e+05   -2.76695e+04   -3.52611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97801e+04   -2.86794e+06    5.65925e+05   -2.30202e+06    6.09851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.07265e+02   -2.94862e+01    4.52106e-06


DD  step 61969999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       61970000   123940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48023e+03    2.35907e+04    1.65020e+04    1.43165e+03   -4.49731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21134e+03    1.41923e+05    4.70886e+05   -2.77215e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96850e+04   -2.87346e+06    5.63462e+05   -2.31000e+06    6.09918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08865e+02   -2.08044e+02   -7.78965e+01    4.52945e-06


DD  step 61974999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       61975000   123950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47856e+03    2.38244e+04    1.64894e+04    1.42240e+03   -4.26091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45313e+03    1.41642e+05    4.75826e+05   -2.77690e+04   -3.53587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93982e+04   -2.87337e+06    5.64505e+05   -2.30886e+06    6.09988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.08757e+02    1.04498e+02    4.57461e-06


DD  step 61979999  vol min/aver 0.646  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       61980000   123960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75326e+03    2.37247e+04    1.65845e+04    1.57292e+03   -4.36588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09940e+03    1.41856e+05    4.72901e+05   -2.76799e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94458e+04   -2.87214e+06    5.65151e+05   -2.30699e+06    6.10056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.07421e+02   -8.06262e+01    4.49978e-06


DD  step 61984999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       61985000   123970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77971e+03    2.36520e+04    1.65563e+04    1.46709e+03   -4.23147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09989e+03    1.41475e+05    4.72955e+05   -2.77131e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94658e+04   -2.86945e+06    5.65648e+05   -2.30380e+06    6.10115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.07919e+02   -5.02342e+01    4.56799e-06


DD  step 61989999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       61990000   123980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35583e+03    2.39151e+04    1.64843e+04    1.27834e+03   -4.14747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23118e+03    1.41867e+05    4.72566e+05   -2.76770e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94764e+04   -2.86904e+06    5.66411e+05   -2.30263e+06    6.10182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.07377e+02    2.24116e+01    4.51334e-06


DD  step 61994999  vol min/aver 0.650  load imb.: force  3.9%  pme mesh/force 0.589
           Step           Time
       61995000   123990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74242e+03    2.39357e+04    1.65794e+04    1.39265e+03   -4.33177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29566e+03    1.41377e+05    4.71443e+05   -2.76897e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97892e+04   -2.87112e+06    5.65118e+05   -2.30600e+06    6.10254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07567e+02   -4.40775e+01    4.57057e-06


DD  step 61999999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       62000000   124000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47540e+03    2.39117e+04    1.65477e+04    1.41189e+03   -4.35618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32217e+03    1.41781e+05    4.69094e+05   -2.77427e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93145e+04   -2.87320e+06    5.66224e+05   -2.30698e+06    6.10316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.08363e+02   -6.86798e+01    4.66959e-06


DD  step 62004999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       62005000   124010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83603e+03    2.39355e+04    1.63734e+04    1.47751e+03   -4.28847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13284e+03    1.41710e+05    4.71600e+05   -2.76917e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95006e+04   -2.86929e+06    5.66611e+05   -2.30268e+06    6.10383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.07598e+02   -5.47425e+01    4.49986e-06


DD  step 62009999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       62010000   124020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57494e+03    2.37380e+04    1.66683e+04    1.48116e+03   -4.18608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09315e+03    1.41191e+05    4.72168e+05   -2.76635e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97146e+04   -2.87020e+06    5.66575e+05   -2.30362e+06    6.10448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.07176e+02   -7.69822e+01    4.38071e-06


DD  step 62014999  vol min/aver 0.668  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
       62015000   124030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64506e+03    2.40418e+04    1.64725e+04    1.45485e+03   -4.34850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17400e+03    1.41400e+05    4.75924e+05   -2.77074e+04   -3.53434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94652e+04   -2.87182e+06    5.66282e+05   -2.30554e+06    6.10519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.07832e+02    4.64164e+01    4.52066e-06


DD  step 62019999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       62020000   124040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57535e+03    2.35430e+04    1.64408e+04    1.44720e+03   -4.29294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31252e+03    1.41623e+05    4.71880e+05   -2.76826e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94491e+04   -2.87012e+06    5.65524e+05   -2.30459e+06    6.10579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.07461e+02   -2.36778e+01    4.61532e-06


DD  step 62024999  vol min/aver 0.688  load imb.: force  1.6%  pme mesh/force 0.565
           Step           Time
       62025000   124050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55781e+03    2.38137e+04    1.67015e+04    1.38763e+03   -4.25427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24290e+03    1.41743e+05    4.71778e+05   -2.77042e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95915e+04   -2.87316e+06    5.66018e+05   -2.30714e+06    6.10652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.07785e+02   -6.83706e+01    4.67225e-06


DD  step 62029999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       62030000   124060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19915e+03    2.40960e+04    1.66393e+04    1.47734e+03   -4.24023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26561e+03    1.41552e+05    4.73666e+05   -2.77563e+04   -3.53295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92400e+04   -2.87281e+06    5.65425e+05   -2.30738e+06    6.10714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.08566e+02    5.39917e+01    4.53380e-06


DD  step 62034999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       62035000   124070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41852e+03    2.41298e+04    1.65847e+04    1.47540e+03   -4.21811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16093e+03    1.41365e+05    4.73605e+05   -2.76836e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95267e+04   -2.87156e+06    5.64567e+05   -2.30699e+06    6.10787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.07477e+02    3.41023e+01    4.66659e-06


DD  step 62039999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       62040000   124080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60218e+03    2.36098e+04    1.67622e+04    1.41856e+03   -4.20804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20519e+03    1.41531e+05    4.69183e+05   -2.77426e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95276e+04   -2.87238e+06    5.63794e+05   -2.30859e+06    6.10849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.08361e+02   -1.12306e+02    4.45319e-06


DD  step 62044999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       62045000   124090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68050e+03    2.40229e+04    1.65159e+04    1.37691e+03   -4.29214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24809e+03    1.40729e+05    4.73652e+05   -2.77196e+04   -3.53467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94133e+04   -2.87504e+06    5.62248e+05   -2.31279e+06    6.10920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08199e+02   -2.08016e+02   -3.94973e+01    4.43691e-06


DD  step 62049999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       62050000   124100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76923e+03    2.36249e+04    1.66509e+04    1.46287e+03   -4.31433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34011e+03    1.41402e+05    4.73791e+05   -2.77028e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96701e+04   -2.86909e+06    5.66662e+05   -2.30243e+06    6.10986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.07764e+02    7.38909e+01    4.44563e-06


DD  step 62054999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       62055000   124110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23777e+03    2.40641e+04    1.64583e+04    1.39739e+03   -4.35028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33940e+03    1.41180e+05    4.74853e+05   -2.77010e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92951e+04   -2.87299e+06    5.64895e+05   -2.30809e+06    6.11048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.07737e+02    2.28581e+01    4.65481e-06


DD  step 62059999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       62060000   124120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46662e+03    2.35431e+04    1.64796e+04    1.38969e+03   -4.19724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20724e+03    1.41472e+05    4.73604e+05   -2.76922e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95937e+04   -2.87174e+06    5.62063e+05   -2.30968e+06    6.11121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08098e+02   -2.07606e+02   -2.25796e+01    4.49599e-06


DD  step 62064999  vol min/aver 0.691  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       62065000   124130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56805e+03    2.40961e+04    1.65753e+04    1.41418e+03   -4.21200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25070e+03    1.41229e+05    4.71485e+05   -2.77280e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92617e+04   -2.87076e+06    5.66114e+05   -2.30464e+06    6.11183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.08142e+02    1.90720e+01    4.60405e-06

Writing checkpoint, step 62068400 at Tue Sep 12 10:46:54 2023



DD  step 62069999  vol min/aver 0.678  load imb.: force  4.2%  pme mesh/force 0.588
           Step           Time
       62070000   124140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48199e+03    2.40893e+04    1.65847e+04    1.47977e+03   -4.30999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26405e+03    1.41236e+05    4.76050e+05   -2.76733e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96288e+04   -2.87159e+06    5.66022e+05   -2.30556e+06    6.11252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.07323e+02    5.47260e+01    4.51031e-06


DD  step 62074999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       62075000   124150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27715e+03    2.36939e+04    1.65453e+04    1.48002e+03   -4.25470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38221e+03    1.41388e+05    4.74389e+05   -2.77483e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93235e+04   -2.87136e+06    5.66403e+05   -2.30496e+06    6.11320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.08446e+02    8.11183e+01    4.60351e-06


DD  step 62079999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       62080000   124160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56837e+03    2.36869e+04    1.65096e+04    1.43152e+03   -4.19526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24076e+03    1.41198e+05    4.72844e+05   -2.76574e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97198e+04   -2.87109e+06    5.66147e+05   -2.30494e+06    6.11385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.07085e+02   -5.67896e+01    4.54806e-06


DD  step 62084999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       62085000   124170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42052e+03    2.38580e+04    1.64506e+04    1.36997e+03   -4.19187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29350e+03    1.41146e+05    4.70645e+05   -2.76399e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95431e+04   -2.86844e+06    5.64985e+05   -2.30346e+06    6.11451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.06822e+02   -5.65629e+01    4.48634e-06


DD  step 62089999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       62090000   124180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47650e+03    2.40411e+04    1.66225e+04    1.49736e+03   -4.29849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31384e+03    1.41270e+05    4.71119e+05   -2.77344e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95211e+04   -2.87067e+06    5.64156e+05   -2.30651e+06    6.11521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.08238e+02   -5.46875e-02    4.50357e-06


DD  step 62094999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       62095000   124190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50522e+03    2.38994e+04    1.64922e+04    1.38490e+03   -4.21313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36009e+03    1.41626e+05    4.73113e+05   -2.76957e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96457e+04   -2.87107e+06    5.66701e+05   -2.30437e+06    6.11583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.07658e+02    6.65192e+00    4.50530e-06


DD  step 62099999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       62100000   124200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34758e+03    2.43252e+04    1.66000e+04    1.47206e+03   -4.31184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31176e+03    1.40904e+05    4.72049e+05   -2.76662e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94483e+04   -2.86825e+06    5.63974e+05   -2.30427e+06    6.11649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.07216e+02   -9.16428e-01    4.49632e-06


DD  step 62104999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       62105000   124210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52684e+03    2.33461e+04    1.65405e+04    1.46680e+03   -4.21631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18289e+03    1.41442e+05    4.73055e+05   -2.77159e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94987e+04   -2.87282e+06    5.61546e+05   -2.31127e+06    6.11717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07814e+02   -2.07960e+02   -5.88405e+01    4.52634e-06


DD  step 62109999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       62110000   124220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73180e+03    2.35590e+04    1.66136e+04    1.46206e+03   -4.31672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26714e+03    1.41207e+05    4.71204e+05   -2.77116e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95630e+04   -2.86946e+06    5.66182e+05   -2.30328e+06    6.11779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.07896e+02   -2.13649e+01    4.49309e-06


DD  step 62114999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       62115000   124230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49889e+03    2.39573e+04    1.64867e+04    1.53021e+03   -4.23297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11187e+03    1.41456e+05    4.75407e+05   -2.77009e+04   -3.53387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87183e+06    5.67103e+05   -2.30472e+06    6.11843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10861e+02   -2.07736e+02    4.69281e+01    4.58468e-06


DD  step 62119999  vol min/aver 0.711  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       62120000   124240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56797e+03    2.37522e+04    1.64073e+04    1.35834e+03   -4.27184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28704e+03    1.41668e+05    4.75148e+05   -2.77456e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93630e+04   -2.87084e+06    5.66528e+05   -2.30431e+06    6.11912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.08405e+02    7.31971e+01    4.49609e-06


DD  step 62124999  vol min/aver 0.707  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       62125000   124250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52442e+03    2.37833e+04    1.66527e+04    1.34633e+03   -4.27495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14418e+03    1.41308e+05    4.74141e+05   -2.77294e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96211e+04   -2.87088e+06    5.67177e+05   -2.30371e+06    6.11982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10901e+02   -2.08162e+02    3.27141e+01    4.52751e-06


DD  step 62129999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       62130000   124260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72768e+03    2.37895e+04    1.64397e+04    1.43391e+03   -4.27753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28756e+03    1.41543e+05    4.70339e+05   -2.77307e+04   -3.52656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95590e+04   -2.86945e+06    5.66950e+05   -2.30250e+06    6.12050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.08182e+02   -8.13449e+00    4.71607e-06


DD  step 62134999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       62135000   124270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39776e+03    2.39634e+04    1.65173e+04    1.39416e+03   -4.23318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23995e+03    1.41546e+05    4.75010e+05   -2.77188e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93992e+04   -2.87030e+06    5.67652e+05   -2.30265e+06    6.12112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11161e+02   -2.08003e+02    8.30744e+01    4.68856e-06


DD  step 62139999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       62140000   124280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82019e+03    2.39125e+04    1.65353e+04    1.37694e+03   -4.25308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22705e+03    1.41536e+05    4.72515e+05   -2.77032e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94388e+04   -2.87174e+06    5.67644e+05   -2.30409e+06    6.12183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11157e+02   -2.07770e+02   -2.18979e+01    4.50170e-06


DD  step 62144999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       62145000   124290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47448e+03    2.37161e+04    1.66591e+04    1.40667e+03   -4.28312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19284e+03    1.41354e+05    4.73011e+05   -2.77100e+04   -3.52905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95024e+04   -2.86973e+06    5.65521e+05   -2.30421e+06    6.12247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.07872e+02    1.68914e+01    4.54670e-06


DD  step 62149999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       62150000   124300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42462e+03    2.37616e+04    1.65452e+04    1.45872e+03   -4.18843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26282e+03    1.41840e+05    4.76692e+05   -2.77504e+04   -3.53845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95058e+04   -2.87489e+06    5.64461e+05   -2.31043e+06    6.12317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.08478e+02    1.08599e+02    4.49866e-06


DD  step 62154999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       62155000   124310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36760e+03    2.39300e+04    1.64762e+04    1.49628e+03   -4.23276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16609e+03    1.42463e+05    4.74162e+05   -2.77229e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95301e+04   -2.87092e+06    5.68135e+05   -2.30278e+06    6.12382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11426e+02   -2.08066e+02    4.01607e+01    4.60143e-06


DD  step 62159999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.573
           Step           Time
       62160000   124320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76974e+03    2.38135e+04    1.65367e+04    1.36476e+03   -4.09837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11375e+03    1.41571e+05    4.72217e+05   -2.77207e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95525e+04   -2.87048e+06    5.65218e+05   -2.30526e+06    6.12452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.08033e+02   -4.93431e+01    4.63070e-06


DD  step 62164999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       62165000   124330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53895e+03    2.39355e+04    1.67829e+04    1.48644e+03   -4.27629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32820e+03    1.41034e+05    4.70721e+05   -2.76839e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94773e+04   -2.87186e+06    5.62860e+05   -2.30900e+06    6.12522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08534e+02   -2.07482e+02   -7.96026e+01    4.62059e-06


DD  step 62169999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       62170000   124340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58235e+03    2.35324e+04    1.66032e+04    1.44284e+03   -4.09791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41375e+03    1.41021e+05    4.72007e+05   -2.77040e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94561e+04   -2.86982e+06    5.67882e+05   -2.30194e+06    6.12584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11288e+02   -2.07783e+02    5.40805e+00    4.56154e-06


DD  step 62174999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       62175000   124350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84018e+03    2.40357e+04    1.66471e+04    1.50652e+03   -4.28588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16116e+03    1.41028e+05    4.70254e+05   -2.77530e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92949e+04   -2.87168e+06    5.67345e+05   -2.30434e+06    6.12654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10993e+02   -2.08516e+02   -7.90115e+01    4.55529e-06


DD  step 62179999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       62180000   124360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29282e+03    2.37573e+04    1.66610e+04    1.46785e+03   -4.12555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27991e+03    1.42078e+05    4.71980e+05   -2.76700e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95123e+04   -2.87196e+06    5.66592e+05   -2.30537e+06    6.12715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.07273e+02   -3.24832e+01    4.62437e-06


DD  step 62184999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       62185000   124370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54665e+03    2.39728e+04    1.67569e+04    1.37996e+03   -4.24229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22599e+03    1.41279e+05    4.74209e+05   -2.76857e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96601e+04   -2.87019e+06    5.65214e+05   -2.30498e+06    6.12784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.07508e+02    2.25424e+01    4.45780e-06


DD  step 62189999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       62190000   124380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49328e+03    2.37225e+04    1.65658e+04    1.33551e+03   -4.16827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16148e+03    1.41677e+05    4.70291e+05   -2.76927e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94831e+04   -2.87238e+06    5.66928e+05   -2.30545e+06    6.12842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.07613e+02   -9.38818e+01    4.60676e-06


DD  step 62194999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       62195000   124390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58988e+03    2.35182e+04    1.65720e+04    1.47994e+03   -4.26030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33192e+03    1.41830e+05    4.75914e+05   -2.77120e+04   -3.53424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94380e+04   -2.87154e+06    5.65220e+05   -2.30631e+06    6.12918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.07901e+02    1.03022e+02    4.57024e-06

Writing checkpoint, step 62198000 at Tue Sep 12 11:01:54 2023



DD  step 62199999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       62200000   124400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17909e+03    2.39950e+04    1.66422e+04    1.45451e+03   -4.14682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41004e+03    1.41495e+05    4.73307e+05   -2.77221e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93668e+04   -2.86793e+06    5.66544e+05   -2.30139e+06    6.12982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.08054e+02    7.07059e+01    4.54019e-06


DD  step 62204999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       62205000   124410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27989e+03    2.39631e+04    1.65041e+04    1.43040e+03   -4.24733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34608e+03    1.41440e+05    4.72652e+05   -2.77106e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94583e+04   -2.87012e+06    5.64485e+05   -2.30564e+06    6.13050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09425e+02   -2.07881e+02    3.67587e+01    4.50247e-06


DD  step 62209999  vol min/aver 0.690  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       62210000   124420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37645e+03    2.39777e+04    1.63683e+04    1.45367e+03   -4.28625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22578e+03    1.41216e+05    4.71622e+05   -2.77294e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94483e+04   -2.87070e+06    5.66180e+05   -2.30452e+06    6.13112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.08163e+02   -1.20403e+01    4.54964e-06


DD  step 62214999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       62215000   124430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35062e+03    2.35893e+04    1.65462e+04    1.43227e+03   -4.17097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27558e+03    1.41015e+05    4.77398e+05   -2.77431e+04   -3.53832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94190e+04   -2.87521e+06    5.64961e+05   -2.31025e+06    6.13179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.08368e+02    1.00731e+02    4.49883e-06


DD  step 62219999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       62220000   124440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47062e+03    2.40146e+04    1.65185e+04    1.49036e+03   -4.19765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14954e+03    1.40940e+05    4.75104e+05   -2.77771e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96227e+04   -2.87183e+06    5.67218e+05   -2.30461e+06    6.13246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10923e+02   -2.08879e+02    7.29604e+01    4.44490e-06


DD  step 62224999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       62225000   124450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44240e+03    2.39501e+04    1.64385e+04    1.41695e+03   -4.30326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21528e+03    1.41562e+05    4.71304e+05   -2.76571e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96719e+04   -2.87001e+06    5.64192e+05   -2.30582e+06    6.13309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09265e+02   -2.07079e+02   -3.98806e+01    4.55667e-06


DD  step 62229999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       62230000   124460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65788e+03    2.38155e+04    1.63899e+04    1.43448e+03   -4.32470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24324e+03    1.40927e+05    4.70822e+05   -2.76969e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94432e+04   -2.86923e+06    5.64854e+05   -2.30437e+06    6.13377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.07675e+02   -5.64251e+01    4.67686e-06


DD  step 62234999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       62235000   124470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53093e+03    2.35411e+04    1.64375e+04    1.42979e+03   -4.36292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16771e+03    1.41399e+05    4.74624e+05   -2.77430e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96515e+04   -2.87192e+06    5.62357e+05   -2.30957e+06    6.13447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08259e+02   -2.08367e+02    1.65651e+01    4.50483e-06


DD  step 62239999  vol min/aver 0.700  load imb.: force  4.6%  pme mesh/force 0.590
           Step           Time
       62240000   124480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37157e+03    2.37770e+04    1.63518e+04    1.36050e+03   -4.22436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20328e+03    1.41588e+05    4.74888e+05   -2.77612e+04   -3.53512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92467e+04   -2.87432e+06    5.63220e+05   -2.31110e+06    6.13511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08732e+02   -2.08640e+02    7.86075e+01    4.39438e-06


DD  step 62244999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       62245000   124490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63752e+03    2.38263e+04    1.65147e+04    1.56036e+03   -4.26378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27839e+03    1.41117e+05    4.75118e+05   -2.77029e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93534e+04   -2.87053e+06    5.68519e+05   -2.30201e+06    6.13574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11637e+02   -2.07766e+02    1.02009e+02    4.46063e-06


DD  step 62249999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       62250000   124500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08326e+03    2.38448e+04    1.66219e+04    1.46276e+03   -4.10787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46667e+03    1.41768e+05    4.72954e+05   -2.77030e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94614e+04   -2.86877e+06    5.68117e+05   -2.30065e+06    6.13644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11416e+02   -2.07767e+02    4.74783e+01    4.53843e-06


DD  step 62254999  vol min/aver 0.673  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       62255000   124510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37534e+03    2.39019e+04    1.63797e+04    1.49826e+03   -4.26320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34872e+03    1.41033e+05    4.71923e+05   -2.77607e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94232e+04   -2.87177e+06    5.65368e+05   -2.30640e+06    6.13711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.08632e+02    6.12941e+01    4.45830e-06


DD  step 62259999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       62260000   124520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34754e+03    2.36884e+04    1.65219e+04    1.52564e+03   -4.16556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22655e+03    1.40944e+05    4.71220e+05   -2.77365e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94640e+04   -2.87334e+06    5.66252e+05   -2.30708e+06    6.13775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.08269e+02   -1.77904e+01    4.45355e-06


DD  step 62264999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       62265000   124530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56458e+03    2.41486e+04    1.63835e+04    1.35818e+03   -4.33623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31029e+03    1.40847e+05    4.71169e+05   -2.77455e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93476e+04   -2.86925e+06    5.65206e+05   -2.30405e+06    6.13844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.08404e+02   -1.76242e+00    4.57589e-06


DD  step 62269999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       62270000   124540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17457e+03    2.41993e+04    1.66911e+04    1.33885e+03   -4.19478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33107e+03    1.41023e+05    4.73422e+05   -2.76999e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93984e+04   -2.87226e+06    5.64123e+05   -2.30814e+06    6.13908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.07721e+02    2.48822e+01    4.60325e-06


DD  step 62274999  vol min/aver 0.679  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       62275000   124550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61158e+03    2.34080e+04    1.63802e+04    1.46637e+03   -4.23320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27270e+03    1.41141e+05    4.71931e+05   -2.77007e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92902e+04   -2.87104e+06    5.66734e+05   -2.30431e+06    6.13968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.07732e+02   -3.57787e+01    4.59578e-06


DD  step 62279999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       62280000   124560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53761e+03    2.39080e+04    1.64684e+04    1.38070e+03   -4.32810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33659e+03    1.41007e+05    4.72467e+05   -2.77504e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98061e+04   -2.87182e+06    5.66210e+05   -2.30561e+06    6.14041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10371e+02   -2.08478e+02    9.08392e+00    4.68180e-06


DD  step 62284999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       62285000   124570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45883e+03    2.37393e+04    1.66078e+04    1.48388e+03   -4.21473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31173e+03    1.41022e+05    4.70573e+05   -2.76994e+04   -3.52499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93231e+04   -2.86839e+06    5.66729e+05   -2.30166e+06    6.14106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.07714e+02   -2.15572e+01    4.63618e-06


DD  step 62289999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       62290000   124580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33271e+03    2.39400e+04    1.64782e+04    1.41504e+03   -4.14077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34716e+03    1.41290e+05    4.73126e+05   -2.76983e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93278e+04   -2.87020e+06    5.65006e+05   -2.30519e+06    6.14179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.07697e+02    4.40714e+01    4.47262e-06


DD  step 62294999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       62295000   124590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83764e+03    2.40301e+04    1.65841e+04    1.33340e+03   -4.16674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42556e+03    1.41206e+05    4.71148e+05   -2.77452e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93888e+04   -2.87213e+06    5.66172e+05   -2.30596e+06    6.14251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.08400e+02   -3.69664e+01    4.56284e-06


DD  step 62299999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       62300000   124600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78197e+03    2.40619e+04    1.65072e+04    1.39035e+03   -4.25045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37403e+03    1.40659e+05    4.68894e+05   -2.76905e+04   -3.52289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96050e+04   -2.86755e+06    5.66401e+05   -2.30115e+06    6.14312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.07580e+02   -6.52518e+01    4.51776e-06


DD  step 62304999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       62305000   124610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57286e+03    2.36006e+04    1.64152e+04    1.37111e+03   -4.15897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25267e+03    1.41346e+05    4.70142e+05   -2.76653e+04   -3.52744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97002e+04   -2.87086e+06    5.64890e+05   -2.30597e+06    6.14374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.07203e+02   -1.17356e+02    4.60492e-06


DD  step 62309999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       62310000   124620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41148e+03    2.40347e+04    1.65542e+04    1.42550e+03   -4.18194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28596e+03    1.41304e+05    4.72158e+05   -2.77501e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94324e+04   -2.87249e+06    5.65347e+05   -2.30715e+06    6.14447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.08473e+02   -4.37781e+01    4.45756e-06


DD  step 62314999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       62315000   124630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77503e+03    2.40257e+04    1.63995e+04    1.42437e+03   -4.21235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27135e+03    1.41410e+05    4.71784e+05   -2.77296e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94937e+04   -2.86988e+06    5.66798e+05   -2.30308e+06    6.14514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.08166e+02    3.18056e+01    4.54561e-06


DD  step 62319999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       62320000   124640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58386e+03    2.42171e+04    1.62271e+04    1.39748e+03   -4.13413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29172e+03    1.41220e+05    4.73692e+05   -2.77425e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96526e+04   -2.87100e+06    5.67018e+05   -2.30399e+06    6.14576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10814e+02   -2.08359e+02    6.54340e+01    4.64936e-06


DD  step 62324999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       62325000   124650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54255e+03    2.36936e+04    1.64681e+04    1.40873e+03   -4.32626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33328e+03    1.41748e+05    4.73532e+05   -2.77406e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96703e+04   -2.87098e+06    5.64626e+05   -2.30635e+06    6.14649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.08331e+02    3.20917e+01    4.50491e-06

Writing checkpoint, step 62327700 at Tue Sep 12 11:16:54 2023



DD  step 62329999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       62330000   124660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65553e+03    2.41311e+04    1.66891e+04    1.47126e+03   -4.24475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16333e+03    1.41623e+05    4.73524e+05   -2.76691e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97174e+04   -2.86752e+06    5.65400e+05   -2.30212e+06    6.14716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.07259e+02   -3.50833e+01    4.70533e-06


DD  step 62334999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       62335000   124670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71162e+03    2.40779e+04    1.64543e+04    1.45978e+03   -4.24633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40869e+03    1.41276e+05    4.73312e+05   -2.76968e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94099e+04   -2.86868e+06    5.66512e+05   -2.30217e+06    6.14784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.07674e+02    3.71138e+01    4.63116e-06


DD  step 62339999  vol min/aver 0.680  load imb.: force  3.9%  pme mesh/force 0.561
           Step           Time
       62340000   124680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48356e+03    2.36708e+04    1.65305e+04    1.38739e+03   -4.14778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39349e+03    1.41933e+05    4.74718e+05   -2.77291e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94502e+04   -2.86975e+06    5.64795e+05   -2.30495e+06    6.14850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.08159e+02    1.05983e+02    4.51683e-06


DD  step 62344999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       62345000   124690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74906e+03    2.41131e+04    1.65929e+04    1.47220e+03   -4.27356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36396e+03    1.41450e+05    4.74076e+05   -2.77428e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94721e+04   -2.87067e+06    5.66312e+05   -2.30436e+06    6.14916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.08364e+02    6.83689e+01    4.57641e-06


DD  step 62349999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       62350000   124700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39237e+03    2.37118e+04    1.66368e+04    1.48392e+03   -4.26735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35035e+03    1.41726e+05    4.71229e+05   -2.76903e+04   -3.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94956e+04   -2.86957e+06    5.66161e+05   -2.30341e+06    6.14981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.07577e+02   -1.90974e+01    4.56194e-06


DD  step 62354999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       62355000   124710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41506e+03    2.36750e+04    1.66499e+04    1.47464e+03   -4.27099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35618e+03    1.41729e+05    4.71883e+05   -2.77463e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92193e+04   -2.87023e+06    5.64478e+05   -2.30576e+06    6.15044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.08417e+02    1.69807e+01    4.55808e-06


DD  step 62359999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       62360000   124720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67871e+03    2.35865e+04    1.66120e+04    1.43533e+03   -4.20440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17912e+03    1.41615e+05    4.73603e+05   -2.77346e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94150e+04   -2.87125e+06    5.66714e+05   -2.30454e+06    6.15115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.08241e+02    3.69394e+01    4.41039e-06


DD  step 62364999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       62365000   124730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62019e+03    2.38293e+04    1.64323e+04    1.46290e+03   -4.19664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26551e+03    1.41639e+05    4.72042e+05   -2.77295e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92940e+04   -2.87264e+06    5.64486e+05   -2.30815e+06    6.15187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.08165e+02   -4.94552e+01    4.65581e-06


DD  step 62369999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       62370000   124740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17330e+03    2.38603e+04    1.66746e+04    1.35646e+03   -4.26227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36939e+03    1.42062e+05    4.71852e+05   -2.76970e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96623e+04   -2.87095e+06    5.62803e+05   -2.30815e+06    6.15251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08503e+02   -2.07677e+02    2.16021e+01    4.58354e-06


DD  step 62374999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       62375000   124750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42839e+03    2.38259e+04    1.67322e+04    1.41405e+03   -4.21883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.50447e+03    1.41602e+05    4.75772e+05   -2.77131e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91514e+04   -2.87056e+06    5.67982e+05   -2.30258e+06    6.15317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11342e+02   -2.07918e+02    1.01666e+02    4.51560e-06


DD  step 62379999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       62380000   124760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78307e+03    2.40940e+04    1.62574e+04    1.44911e+03   -4.12045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23080e+03    1.41296e+05    4.73152e+05   -2.77245e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94932e+04   -2.87116e+06    5.65992e+05   -2.30517e+06    6.15381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.08089e+02   -8.10600e+00    4.48366e-06


DD  step 62384999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       62385000   124770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53601e+03    2.40644e+04    1.65862e+04    1.44484e+03   -4.17467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43030e+03    1.41605e+05    4.70033e+05   -2.77231e+04   -3.52315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96086e+04   -2.86574e+06    5.66315e+05   -2.29943e+06    6.15451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.08069e+02    2.28432e+00    4.61343e-06


DD  step 62389999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       62390000   124780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49524e+03    2.39762e+04    1.64963e+04    1.41196e+03   -4.28641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06564e+03    1.41556e+05    4.73556e+05   -2.76728e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94514e+04   -2.86971e+06    5.63342e+05   -2.30637e+06    6.15520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08799e+02   -2.07316e+02   -5.31909e+01    4.56044e-06


DD  step 62394999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       62395000   124790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76793e+03    2.43302e+04    1.63661e+04    1.41859e+03   -4.26549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19684e+03    1.41442e+05    4.70136e+05   -2.76920e+04   -3.52430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97008e+04   -2.86690e+06    5.64919e+05   -2.30198e+06    6.15590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.07603e+02   -5.03055e+01    4.58223e-06


DD  step 62399999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       62400000   124800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65772e+03    2.37284e+04    1.65265e+04    1.41217e+03   -4.31377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42242e+03    1.41392e+05    4.74254e+05   -2.77213e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95397e+04   -2.87152e+06    5.67638e+05   -2.30388e+06    6.15649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11153e+02   -2.08042e+02    5.22923e+01    4.57749e-06


DD  step 62404999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       62405000   124810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66548e+03    2.38990e+04    1.64960e+04    1.38959e+03   -4.30147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16002e+03    1.41057e+05    4.71597e+05   -2.76899e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96058e+04   -2.86990e+06    5.67067e+05   -2.30284e+06    6.15714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.07570e+02   -1.66601e+01    4.60694e-06


DD  step 62409999  vol min/aver 0.706  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       62410000   124820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31082e+03    2.38467e+04    1.65218e+04    1.39567e+03   -4.17664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37611e+03    1.41738e+05    4.71292e+05   -2.76788e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94387e+04   -2.87232e+06    5.67254e+05   -2.30506e+06    6.15792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10943e+02   -2.07405e+02   -1.47848e+01    4.61826e-06


DD  step 62414999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       62415000   124830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57245e+03    2.39118e+04    1.66072e+04    1.44635e+03   -4.24674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32736e+03    1.41687e+05    4.72004e+05   -2.77316e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92742e+04   -2.87042e+06    5.66017e+05   -2.30441e+06    6.15858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08195e+02    1.61474e+01    4.69032e-06


DD  step 62419999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       62420000   124840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30275e+03    2.41501e+04    1.66722e+04    1.43479e+03   -4.24847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30207e+03    1.41699e+05    4.71829e+05   -2.77530e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94211e+04   -2.87042e+06    5.65803e+05   -2.30462e+06    6.15925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.08517e+02    1.74052e+01    4.53749e-06


DD  step 62424999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       62425000   124850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44010e+03    2.39215e+04    1.63750e+04    1.44605e+03   -4.17308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21097e+03    1.41341e+05    4.70735e+05   -2.76940e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94231e+04   -2.87344e+06    5.64513e+05   -2.30893e+06    6.15989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.07633e+02   -1.08432e+02    4.68597e-06


DD  step 62429999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       62430000   124860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48677e+03    2.41792e+04    1.65204e+04    1.41702e+03   -4.18883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26489e+03    1.41850e+05    4.70715e+05   -2.77072e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94170e+04   -2.87134e+06    5.65696e+05   -2.30565e+06    6.16055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07829e+02   -3.40622e+01    4.36202e-06


DD  step 62434999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       62435000   124870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44661e+03    2.35718e+04    1.65635e+04    1.52423e+03   -4.23670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28242e+03    1.41186e+05    4.73486e+05   -2.77415e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94707e+04   -2.87066e+06    5.62821e+05   -2.30784e+06    6.16121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08513e+02   -2.08345e+02    1.39211e+01    4.50268e-06


DD  step 62439999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       62440000   124880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38834e+03    2.41346e+04    1.65477e+04    1.47562e+03   -4.32701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21260e+03    1.41638e+05    4.73079e+05   -2.77182e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94157e+04   -2.87340e+06    5.66587e+05   -2.30681e+06    6.16186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07994e+02   -3.46522e+01    4.60686e-06


DD  step 62444999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       62445000   124890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40343e+03    2.38593e+04    1.67528e+04    1.47530e+03   -4.20138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15821e+03    1.41749e+05    4.69368e+05   -2.76658e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95845e+04   -2.87046e+06    5.65752e+05   -2.30470e+06    6.16255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.07210e+02   -1.09221e+02    4.58094e-06


DD  step 62449999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       62450000   124900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01751e+03    2.36768e+04    1.67073e+04    1.38002e+03   -4.27974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19097e+03    1.41921e+05    4.70172e+05   -2.76901e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94070e+04   -2.86903e+06    5.66286e+05   -2.30275e+06    6.16322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.07574e+02   -5.06733e+01    4.55212e-06


DD  step 62454999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       62455000   124910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51338e+03    2.40455e+04    1.64227e+04    1.45607e+03   -4.23748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25456e+03    1.41697e+05    4.73370e+05   -2.77040e+04   -3.52528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96331e+04   -2.86483e+06    5.65293e+05   -2.29954e+06    6.16389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.07782e+02    6.62434e+01    4.63937e-06

Writing checkpoint, step 62457350 at Tue Sep 12 11:31:54 2023



DD  step 62459999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       62460000   124920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29973e+03    2.40846e+04    1.65716e+04    1.36848e+03   -4.21582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16944e+03    1.41983e+05    4.73491e+05   -2.77311e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96610e+04   -2.86949e+06    5.62688e+05   -2.30680e+06    6.16458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08440e+02   -2.08189e+02    4.14119e+01    4.59794e-06


DD  step 62464999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       62465000   124930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56390e+03    2.39190e+04    1.64682e+04    1.35764e+03   -4.16007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23806e+03    1.41616e+05    4.73921e+05   -2.77402e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94427e+04   -2.86624e+06    5.64184e+05   -2.30205e+06    6.16533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09261e+02   -2.08325e+02    1.07504e+02    4.55994e-06


DD  step 62469999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       62470000   124940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44861e+03    2.38460e+04    1.64003e+04    1.43292e+03   -4.26153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38675e+03    1.41574e+05    4.73331e+05   -2.77524e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95920e+04   -2.86870e+06    5.65149e+05   -2.30355e+06    6.16593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.08507e+02    6.57314e+01    4.54476e-06


DD  step 62474999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.595
           Step           Time
       62475000   124950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48741e+03    2.36637e+04    1.66396e+04    1.35702e+03   -4.23840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28858e+03    1.41244e+05    4.73417e+05   -2.77645e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95453e+04   -2.86978e+06    5.67181e+05   -2.30260e+06    6.16654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10903e+02   -2.08690e+02    6.53950e+01    4.56024e-06


DD  step 62479999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       62480000   124960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53071e+03    2.39358e+04    1.63982e+04    1.41444e+03   -4.22501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28210e+03    1.41508e+05    4.71374e+05   -2.76945e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94038e+04   -2.87086e+06    5.65132e+05   -2.30573e+06    6.16727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.07640e+02   -5.15033e+01    4.65317e-06


DD  step 62484999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       62485000   124970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67154e+03    2.36448e+04    1.65022e+04    1.44448e+03   -4.12237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26967e+03    1.41194e+05    4.74079e+05   -2.77194e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95514e+04   -2.87089e+06    5.65076e+05   -2.30582e+06    6.16792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.08013e+02    2.93515e+01    4.52377e-06


DD  step 62489999  vol min/aver 0.684  load imb.: force  4.3%  pme mesh/force 0.585
           Step           Time
       62490000   124980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45570e+03    2.43637e+04    1.64833e+04    1.40471e+03   -4.37031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29003e+03    1.41750e+05    4.71879e+05   -2.76824e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94548e+04   -2.86813e+06    5.68082e+05   -2.30005e+06    6.16858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11397e+02   -2.07459e+02   -2.74329e+00    4.64867e-06


DD  step 62494999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       62495000   124990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49939e+03    2.40677e+04    1.63643e+04    1.41296e+03   -4.25820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10877e+03    1.41206e+05    4.71815e+05   -2.76869e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95098e+04   -2.87330e+06    5.65618e+05   -2.30768e+06    6.16922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.07526e+02   -1.03649e+02    4.51928e-06


DD  step 62499999  vol min/aver 0.722  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       62500000   125000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66380e+03    2.42877e+04    1.66191e+04    1.45891e+03   -4.29550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20085e+03    1.41288e+05    4.72202e+05   -2.77229e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92989e+04   -2.86962e+06    5.65823e+05   -2.30379e+06    6.16996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.08065e+02   -4.63320e+01    4.63827e-06


DD  step 62504999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       62505000   125010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43962e+03    2.38728e+04    1.65405e+04    1.29512e+03   -4.29236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22473e+03    1.41087e+05    4.74521e+05   -2.76862e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95652e+04   -2.87064e+06    5.65197e+05   -2.30544e+06    6.17056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.07516e+02    4.74063e+01    4.55812e-06


DD  step 62509999  vol min/aver 0.713  load imb.: force  4.0%  pme mesh/force 0.588
           Step           Time
       62510000   125020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69595e+03    2.38569e+04    1.66249e+04    1.48603e+03   -4.22920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16521e+03    1.41385e+05    4.74426e+05   -2.77343e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91204e+04   -2.87340e+06    5.64796e+05   -2.30860e+06    6.17128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.08236e+02    4.60195e+01    4.57969e-06


DD  step 62514999  vol min/aver 0.688  load imb.: force  5.0%  pme mesh/force 0.596
           Step           Time
       62515000   125030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33633e+03    2.39768e+04    1.64162e+04    1.41753e+03   -4.21488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21995e+03    1.42140e+05    4.71796e+05   -2.77624e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94673e+04   -2.87186e+06    5.63848e+05   -2.30801e+06    6.17192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.08657e+02   -7.55440e+00    4.53562e-06


DD  step 62519999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       62520000   125040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46666e+03    2.39834e+04    1.64950e+04    1.40490e+03   -4.25621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30548e+03    1.41252e+05    4.74429e+05   -2.77080e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92746e+04   -2.87062e+06    5.64558e+05   -2.30606e+06    6.17261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.07842e+02    1.06878e+02    4.65406e-06


DD  step 62524999  vol min/aver 0.711  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       62525000   125050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45491e+03    2.42688e+04    1.64345e+04    1.42287e+03   -4.10625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28746e+03    1.41226e+05    4.72640e+05   -2.77200e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95185e+04   -2.87077e+06    5.66396e+05   -2.30437e+06    6.17327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.08022e+02    1.69673e+01    4.48968e-06


DD  step 62529999  vol min/aver 0.705  load imb.: force  4.4%  pme mesh/force 0.590
           Step           Time
       62530000   125060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90116e+03    2.42194e+04    1.63768e+04    1.36484e+03   -4.24954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30706e+03    1.41553e+05    4.71761e+05   -2.77120e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95868e+04   -2.87048e+06    5.66243e+05   -2.30424e+06    6.17399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.07902e+02   -2.07717e+01    4.54951e-06


DD  step 62534999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       62535000   125070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44849e+03    2.39424e+04    1.67354e+04    1.45141e+03   -4.25150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27496e+03    1.41280e+05    4.74350e+05   -2.76720e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95431e+04   -2.86848e+06    5.66134e+05   -2.30235e+06    6.17458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.07303e+02    2.75195e+01    4.57137e-06


DD  step 62539999  vol min/aver 0.706  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       62540000   125080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68193e+03    2.41922e+04    1.67300e+04    1.51163e+03   -4.32802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21862e+03    1.41200e+05    4.71162e+05   -2.76597e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94749e+04   -2.86832e+06    5.65567e+05   -2.30275e+06    6.17524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.07119e+02   -4.26975e+01    4.55810e-06


DD  step 62544999  vol min/aver 0.699  load imb.: force  4.0%  pme mesh/force 0.568
           Step           Time
       62545000   125090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24751e+03    2.36854e+04    1.65695e+04    1.44954e+03   -4.17947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28953e+03    1.41300e+05    4.73234e+05   -2.77328e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93710e+04   -2.87358e+06    5.66038e+05   -2.30754e+06    6.17592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.08213e+02   -7.22180e+00    4.60879e-06


DD  step 62549999  vol min/aver 0.709  load imb.: force  3.8%  pme mesh/force 0.568
           Step           Time
       62550000   125100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53817e+03    2.41922e+04    1.65544e+04    1.37549e+03   -4.14714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27821e+03    1.41325e+05    4.72277e+05   -2.77071e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95264e+04   -2.86931e+06    5.67039e+05   -2.30228e+06    6.17661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.07828e+02    1.27719e+01    4.54388e-06


DD  step 62554999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.606
           Step           Time
       62555000   125110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56213e+03    2.38641e+04    1.64334e+04    1.39491e+03   -4.28748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11290e+03    1.41419e+05    4.70825e+05   -2.77370e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94162e+04   -2.87186e+06    5.63715e+05   -2.30814e+06    6.17724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09003e+02   -2.08276e+02   -5.16281e+01    4.56947e-06


DD  step 62559999  vol min/aver 0.691  load imb.: force  4.3%  pme mesh/force 0.593
           Step           Time
       62560000   125120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72531e+03    2.38752e+04    1.66903e+04    1.43671e+03   -4.13236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35949e+03    1.41155e+05    4.68339e+05   -2.76984e+04   -3.52188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94330e+04   -2.86670e+06    5.65442e+05   -2.30126e+06    6.17801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.07699e+02   -8.81746e+01    4.39994e-06


DD  step 62564999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       62565000   125130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56635e+03    2.42318e+04    1.65015e+04    1.37194e+03   -4.15365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22259e+03    1.40470e+05    4.68573e+05   -2.76657e+04   -3.52333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96245e+04   -2.86859e+06    5.66432e+05   -2.30216e+06    6.17857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.07209e+02   -1.62358e+02    4.70159e-06


DD  step 62569999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       62570000   125140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50599e+03    2.38184e+04    1.64982e+04    1.40536e+03   -4.22338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22464e+03    1.40947e+05    4.74760e+05   -2.76973e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94811e+04   -2.87287e+06    5.65806e+05   -2.30706e+06    6.17930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.07682e+02    3.27004e+01    4.53267e-06


DD  step 62574999  vol min/aver 0.738  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       62575000   125150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42380e+03    2.39932e+04    1.65846e+04    1.39462e+03   -4.10976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29636e+03    1.41494e+05    4.73745e+05   -2.77635e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94709e+04   -2.86882e+06    5.64228e+05   -2.30459e+06    6.18003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.08675e+02    7.38887e+01    4.57875e-06


DD  step 62579999  vol min/aver 0.700  load imb.: force  4.5%  pme mesh/force 0.601
           Step           Time
       62580000   125160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51769e+03    2.36533e+04    1.65410e+04    1.41902e+03   -4.12330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23642e+03    1.41410e+05    4.72799e+05   -2.76825e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95174e+04   -2.87102e+06    5.65546e+05   -2.30547e+06    6.18065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.07461e+02   -5.07434e+01    4.60676e-06


DD  step 62584999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       62585000   125170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61418e+03    2.39281e+04    1.63866e+04    1.41388e+03   -4.16838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12188e+03    1.41430e+05    4.74041e+05   -2.76911e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92505e+04   -2.87275e+06    5.63651e+05   -2.30910e+06    6.18136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08968e+02   -2.07589e+02   -1.10893e+00    4.59639e-06

Writing checkpoint, step 62585500 at Tue Sep 12 11:46:54 2023



DD  step 62589999  vol min/aver 0.719  load imb.: force  5.5%  pme mesh/force 0.591
           Step           Time
       62590000   125180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50617e+03    2.37042e+04    1.65856e+04    1.46287e+03   -4.10464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26306e+03    1.41422e+05    4.75288e+05   -2.77198e+04   -3.53420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95521e+04   -2.87224e+06    5.65613e+05   -2.30663e+06    6.18198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.08019e+02    4.72079e+01    4.52444e-06


DD  step 62594999  vol min/aver 0.710  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       62595000   125190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35164e+03    2.45668e+04    1.64361e+04    1.42888e+03   -4.30365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20981e+03    1.41689e+05    4.73235e+05   -2.76969e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93545e+04   -2.86788e+06    5.67403e+05   -2.30047e+06    6.18266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.07677e+02    1.29739e+01    4.59862e-06


DD  step 62599999  vol min/aver 0.689  load imb.: force  4.7%  pme mesh/force 0.618
           Step           Time
       62600000   125200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43935e+03    2.40981e+04    1.64054e+04    1.43927e+03   -4.17061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28857e+03    1.41650e+05    4.72235e+05   -2.77219e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92646e+04   -2.86905e+06    5.65702e+05   -2.30335e+06    6.18332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.08051e+02    3.88329e+01    4.53027e-06


DD  step 62604999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       62605000   125210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30354e+03    2.43664e+04    1.66307e+04    1.39934e+03   -4.19968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29041e+03    1.41732e+05    4.72552e+05   -2.76953e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94222e+04   -2.86845e+06    5.65046e+05   -2.30340e+06    6.18397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.07651e+02    4.62871e+01    4.41544e-06


DD  step 62609999  vol min/aver 0.676  load imb.: force  5.1%  pme mesh/force 0.592
           Step           Time
       62610000   125220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46178e+03    2.38152e+04    1.66972e+04    1.41165e+03   -4.26457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25987e+03    1.41584e+05    4.73874e+05   -2.76654e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96285e+04   -2.86884e+06    5.65153e+05   -2.30369e+06    6.18462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.07204e+02    1.35158e+00    4.46609e-06


DD  step 62614999  vol min/aver 0.705  load imb.: force  4.4%  pme mesh/force 0.602
           Step           Time
       62615000   125230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49572e+03    2.39555e+04    1.65500e+04    1.41901e+03   -4.21602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25651e+03    1.41578e+05    4.71824e+05   -2.77497e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96153e+04   -2.86993e+06    5.64750e+05   -2.30518e+06    6.18541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.08467e+02    1.87533e+01    4.57851e-06


DD  step 62619999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       62620000   125240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25586e+03    2.31552e+04    1.67495e+04    1.40996e+03   -4.29529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42546e+03    1.41932e+05    4.77025e+05   -2.77146e+04   -3.53627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94612e+04   -2.87286e+06    5.66659e+05   -2.30620e+06    6.18598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10617e+02   -2.07940e+02    1.37483e+02    4.46120e-06


DD  step 62624999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       62625000   125250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65173e+03    2.38414e+04    1.65139e+04    1.38537e+03   -4.40162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42361e+03    1.41290e+05    4.74562e+05   -2.77477e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94468e+04   -2.87052e+06    5.66598e+05   -2.30392e+06    6.18672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.08437e+02    6.88825e+01    4.42917e-06


DD  step 62629999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       62630000   125260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59643e+03    2.38975e+04    1.65853e+04    1.45000e+03   -4.19735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20490e+03    1.41001e+05    4.69135e+05   -2.77333e+04   -3.52430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94189e+04   -2.86894e+06    5.65109e+05   -2.30383e+06    6.18735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08221e+02   -4.03346e+01    4.59589e-06


DD  step 62634999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       62635000   125270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44119e+03    2.38530e+04    1.64355e+04    1.43395e+03   -4.13519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20065e+03    1.41836e+05    4.71307e+05   -2.77629e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94093e+04   -2.87342e+06    5.67657e+05   -2.30577e+06    6.18802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.08666e+02   -2.34129e+01    4.57914e-06


DD  step 62639999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       62640000   125280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50918e+03    2.40689e+04    1.64523e+04    1.41326e+03   -4.23672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24529e+03    1.41706e+05    4.68806e+05   -2.76869e+04   -3.52520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95654e+04   -2.86936e+06    5.64670e+05   -2.30469e+06    6.18869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.07527e+02   -9.11947e+01    4.55192e-06


DD  step 62644999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       62645000   125290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52754e+03    2.34833e+04    1.63831e+04    1.39859e+03   -4.37968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24206e+03    1.41275e+05    4.72716e+05   -2.77320e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95240e+04   -2.87231e+06    5.64581e+05   -2.30772e+06    6.18933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.08201e+02   -2.02613e+01    4.45284e-06


DD  step 62649999  vol min/aver 0.725  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       62650000   125300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59667e+03    2.39461e+04    1.68069e+04    1.48058e+03   -4.36459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25523e+03    1.41439e+05    4.70908e+05   -2.77352e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93903e+04   -2.86951e+06    5.65471e+05   -2.30404e+06    6.19002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.08250e+02   -4.31678e+01    4.54350e-06


DD  step 62654999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       62655000   125310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64476e+03    2.40504e+04    1.66547e+04    1.41442e+03   -4.27152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23168e+03    1.40656e+05    4.73008e+05   -2.77452e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95041e+04   -2.87277e+06    5.62842e+05   -2.30992e+06    6.19071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08525e+02   -2.08399e+02   -1.01238e+01    4.50344e-06


DD  step 62659999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       62660000   125320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29219e+03    2.41710e+04    1.66560e+04    1.36962e+03   -4.31412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30192e+03    1.41514e+05    4.72522e+05   -2.77078e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95106e+04   -2.87138e+06    5.64793e+05   -2.30659e+06    6.19138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.07838e+02   -5.87769e-02    4.55299e-06


DD  step 62664999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       62665000   125330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63631e+03    2.39852e+04    1.67452e+04    1.51224e+03   -4.36020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32357e+03    1.40924e+05    4.74791e+05   -2.77043e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94636e+04   -2.87170e+06    5.66544e+05   -2.30515e+06    6.19201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.07786e+02    7.53275e+00    4.58432e-06


DD  step 62669999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       62670000   125340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46956e+03    2.38989e+04    1.66090e+04    1.45418e+03   -4.33807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40417e+03    1.41635e+05    4.72327e+05   -2.76717e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94083e+04   -2.87136e+06    5.65364e+05   -2.30600e+06    6.19269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.07298e+02   -3.05837e+01    4.52825e-06


DD  step 62674999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       62675000   125350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63610e+03    2.41473e+04    1.66547e+04    1.44701e+03   -4.20994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24442e+03    1.41204e+05    4.74620e+05   -2.77105e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93234e+04   -2.87024e+06    5.67517e+05   -2.30273e+06    6.19335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.07880e+02    6.93767e+01    4.43607e-06


DD  step 62679999  vol min/aver 0.685  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       62680000   125360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49024e+03    2.39821e+04    1.65591e+04    1.44712e+03   -4.32368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24633e+03    1.41217e+05    4.71707e+05   -2.77011e+04   -3.52602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95662e+04   -2.86783e+06    5.67304e+05   -2.30052e+06    6.19402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10971e+02   -2.07739e+02   -1.75488e+01    4.51950e-06


DD  step 62684999  vol min/aver 0.709  load imb.: force  3.8%  pme mesh/force 0.575
           Step           Time
       62685000   125370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64213e+03    2.36695e+04    1.66126e+04    1.46507e+03   -4.20488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22753e+03    1.41483e+05    4.70424e+05   -2.77430e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94796e+04   -2.87195e+06    5.66930e+05   -2.30503e+06    6.19471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.08367e+02   -5.01271e+01    4.58472e-06


DD  step 62689999  vol min/aver 0.718  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       62690000   125380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62699e+03    2.45947e+04    1.65642e+04    1.38779e+03   -4.25339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17219e+03    1.41009e+05    4.70635e+05   -2.76767e+04   -3.52569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96078e+04   -2.86802e+06    5.66750e+05   -2.30127e+06    6.19542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.07373e+02   -3.31827e+01    4.68563e-06


DD  step 62694999  vol min/aver 0.675  load imb.: force  4.8%  pme mesh/force 0.615
           Step           Time
       62695000   125390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58564e+03    2.43368e+04    1.65363e+04    1.35291e+03   -4.30027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15374e+03    1.41335e+05    4.73272e+05   -2.77120e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95886e+04   -2.87106e+06    5.65646e+05   -2.30541e+06    6.19607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.07902e+02    1.19263e+01    4.59403e-06


DD  step 62699999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       62700000   125400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62258e+03    2.38166e+04    1.66119e+04    1.39548e+03   -4.21142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22337e+03    1.41732e+05    4.72886e+05   -2.77421e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97627e+04   -2.87189e+06    5.65524e+05   -2.30637e+06    6.19677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.08353e+02    2.69000e+01    4.70646e-06


DD  step 62704999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       62705000   125410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55500e+03    2.37404e+04    1.66292e+04    1.39108e+03   -4.24688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24760e+03    1.41547e+05    4.76891e+05   -2.76960e+04   -3.53645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93733e+04   -2.87301e+06    5.64092e+05   -2.30892e+06    6.19746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09210e+02   -2.07662e+02    6.75293e+01    4.53317e-06


DD  step 62709999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       62710000   125420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84330e+03    2.38039e+04    1.65423e+04    1.48335e+03   -4.21744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23694e+03    1.41736e+05    4.73284e+05   -2.76923e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95248e+04   -2.87107e+06    5.67321e+05   -2.30375e+06    6.19811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10980e+02   -2.07607e+02   -3.88423e+01    4.59650e-06

Writing checkpoint, step 62714450 at Tue Sep 12 12:01:54 2023



DD  step 62714999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       62715000   125430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49916e+03    2.39348e+04    1.67763e+04    1.52470e+03   -4.24181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22924e+03    1.41598e+05    4.73337e+05   -2.76686e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96904e+04   -2.86784e+06    5.67286e+05   -2.30056e+06    6.19879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10960e+02   -2.07252e+02   -1.16918e+01    4.60436e-06


DD  step 62719999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       62720000   125440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75214e+03    2.38860e+04    1.66385e+04    1.43895e+03   -4.22078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24214e+03    1.41657e+05    4.74201e+05   -2.77432e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93808e+04   -2.87103e+06    5.68798e+05   -2.30223e+06    6.19947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11789e+02   -2.08370e+02    1.46042e+01    4.58737e-06


DD  step 62724999  vol min/aver 0.704  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       62725000   125450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43530e+03    2.42271e+04    1.64113e+04    1.42823e+03   -4.15997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23594e+03    1.41380e+05    4.74090e+05   -2.77266e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95888e+04   -2.86992e+06    5.64316e+05   -2.30561e+06    6.20012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09332e+02   -2.08121e+02    5.82035e+01    4.63315e-06


DD  step 62729999  vol min/aver 0.714  load imb.: force  5.0%  pme mesh/force 0.598
           Step           Time
       62730000   125460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74739e+03    2.35624e+04    1.65201e+04    1.43126e+03   -4.31714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40091e+03    1.41460e+05    4.74404e+05   -2.77589e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94088e+04   -2.86890e+06    5.65997e+05   -2.30291e+06    6.20078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.08605e+02    7.96522e+01    4.56812e-06


DD  step 62734999  vol min/aver 0.706  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       62735000   125470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65096e+03    2.44535e+04    1.64985e+04    1.38482e+03   -4.20818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01745e+03    1.41064e+05    4.71165e+05   -2.76559e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.87067e+06    5.67156e+05   -2.30351e+06    6.20143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.07062e+02   -9.82228e+01    4.52322e-06


DD  step 62739999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       62740000   125480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56993e+03    2.37701e+04    1.65891e+04    1.44321e+03   -4.36145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17673e+03    1.41826e+05    4.72240e+05   -2.77565e+04   -3.53142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93915e+04   -2.87253e+06    5.67584e+05   -2.30495e+06    6.20214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11124e+02   -2.08569e+02    2.45738e+01    4.66020e-06


DD  step 62744999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       62745000   125490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58173e+03    2.39106e+04    1.66326e+04    1.45527e+03   -4.26260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18959e+03    1.42128e+05    4.72918e+05   -2.76884e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92718e+04   -2.87173e+06    5.64773e+05   -2.30696e+06    6.20277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.07549e+02   -3.21823e+01    4.57829e-06


DD  step 62749999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       62750000   125500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47074e+03    2.35376e+04    1.65305e+04    1.47690e+03   -4.29619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15759e+03    1.41926e+05    4.70577e+05   -2.76979e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94224e+04   -2.87107e+06    5.63511e+05   -2.30756e+06    6.20349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08891e+02   -2.07691e+02   -9.22849e+01    4.58683e-06


DD  step 62754999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.577
           Step           Time
       62755000   125510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65902e+03    2.35280e+04    1.65847e+04    1.44053e+03   -4.32189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23504e+03    1.41520e+05    4.74644e+05   -2.77214e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94835e+04   -2.87004e+06    5.64240e+05   -2.30580e+06    6.20416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09291e+02   -2.08043e+02    1.49315e+01    4.48872e-06


DD  step 62759999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       62760000   125520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28549e+03    2.39970e+04    1.66296e+04    1.38829e+03   -4.16415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20910e+03    1.42040e+05    4.75821e+05   -2.77508e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94267e+04   -2.86804e+06    5.65724e+05   -2.30232e+06    6.20481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.08484e+02    1.44926e+02    4.66735e-06


DD  step 62764999  vol min/aver 0.706  load imb.: force  5.2%  pme mesh/force 0.571
           Step           Time
       62765000   125530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47296e+03    2.35948e+04    1.66556e+04    1.49326e+03   -4.23528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22178e+03    1.42015e+05    4.74744e+05   -2.77095e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93708e+04   -2.87165e+06    5.63303e+05   -2.30834e+06    6.20548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08777e+02   -2.07865e+02    2.35756e+01    4.51180e-06


DD  step 62769999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       62770000   125540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70345e+03    2.38966e+04    1.65222e+04    1.41269e+03   -4.16260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23703e+03    1.41574e+05    4.76479e+05   -2.77109e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93890e+04   -2.87022e+06    5.65217e+05   -2.30501e+06    6.20615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.07886e+02    1.11837e+02    4.60999e-06


DD  step 62774999  vol min/aver 0.706  load imb.: force  5.5%  pme mesh/force 0.595
           Step           Time
       62775000   125550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36183e+03    2.39409e+04    1.67207e+04    1.40735e+03   -4.19685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27771e+03    1.41349e+05    4.70437e+05   -2.76517e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94227e+04   -2.86966e+06    5.64460e+05   -2.30520e+06    6.20681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.06999e+02   -5.17618e+01    4.63832e-06


DD  step 62779999  vol min/aver 0.692  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       62780000   125560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28367e+03    2.41345e+04    1.66579e+04    1.47899e+03   -4.11573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17710e+03    1.41317e+05    4.71150e+05   -2.76520e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96186e+04   -2.87034e+06    5.66315e+05   -2.30402e+06    6.20748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.07003e+02   -5.02822e+01    4.70877e-06


DD  step 62784999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       62785000   125570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45623e+03    2.38095e+04    1.67255e+04    1.44348e+03   -4.19993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28161e+03    1.41828e+05    4.73384e+05   -2.77016e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93040e+04   -2.87312e+06    5.64717e+05   -2.30840e+06    6.20818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.07746e+02   -2.18745e+01    4.57688e-06


DD  step 62789999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       62790000   125580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53427e+03    2.35710e+04    1.62774e+04    1.40333e+03   -4.23550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19827e+03    1.41427e+05    4.75127e+05   -2.77252e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94797e+04   -2.87242e+06    5.64267e+05   -2.30815e+06    6.20884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.08099e+02    2.62955e+01    4.57270e-06


DD  step 62794999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       62795000   125590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32215e+03    2.38621e+04    1.67366e+04    1.42413e+03   -4.36884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26606e+03    1.41841e+05    4.71761e+05   -2.76991e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95429e+04   -2.86895e+06    5.64533e+05   -2.30441e+06    6.20950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.07708e+02    1.94504e-01    4.64368e-06


DD  step 62799999  vol min/aver 0.695  load imb.: force  1.7%  pme mesh/force 0.585
           Step           Time
       62800000   125600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46186e+03    2.35070e+04    1.64468e+04    1.41908e+03   -4.15462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19359e+03    1.41390e+05    4.72475e+05   -2.76886e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92560e+04   -2.87133e+06    5.66450e+05   -2.30488e+06    6.21013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.07551e+02   -3.70141e+01    4.61743e-06


DD  step 62804999  vol min/aver 0.712  load imb.: force  3.9%  pme mesh/force 0.579
           Step           Time
       62805000   125610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36243e+03    2.39910e+04    1.65551e+04    1.40751e+03   -4.17899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28680e+03    1.41568e+05    4.72473e+05   -2.77093e+04   -3.53295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95754e+04   -2.87362e+06    5.64171e+05   -2.30945e+06    6.21087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09253e+02   -2.07862e+02   -1.13255e+01    4.68462e-06


DD  step 62809999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       62810000   125620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40206e+03    2.37335e+04    1.65955e+04    1.45424e+03   -4.26183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28541e+03    1.42049e+05    4.73094e+05   -2.77533e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96283e+04   -2.87194e+06    5.65442e+05   -2.30650e+06    6.21153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.08522e+02    2.93549e+01    4.64560e-06


DD  step 62814999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       62815000   125630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40143e+03    2.40754e+04    1.65801e+04    1.52817e+03   -4.23354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26685e+03    1.42118e+05    4.74474e+05   -2.77269e+04   -3.53454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94377e+04   -2.87262e+06    5.65886e+05   -2.30673e+06    6.21218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.08125e+02    2.49698e+01    4.66243e-06


DD  step 62819999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       62820000   125640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72021e+03    2.40030e+04    1.64849e+04    1.48971e+03   -4.18884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11811e+03    1.41441e+05    4.72702e+05   -2.77188e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95552e+04   -2.86987e+06    5.65547e+05   -2.30432e+06    6.21288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08004e+02   -8.62564e-01    4.72804e-06


DD  step 62824999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       62825000   125650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59200e+03    2.40631e+04    1.66146e+04    1.43714e+03   -4.14942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24341e+03    1.41232e+05    4.73229e+05   -2.77496e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94833e+04   -2.87095e+06    5.65666e+05   -2.30529e+06    6.21356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.08465e+02    5.00419e+01    4.54308e-06


DD  step 62829999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       62830000   125660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37515e+03    2.34696e+04    1.62302e+04    1.42764e+03   -4.23030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26119e+03    1.41972e+05    4.72653e+05   -2.76821e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95878e+04   -2.87347e+06    5.65460e+05   -2.30801e+06    6.21415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.07454e+02   -3.15584e+01    4.68451e-06


DD  step 62834999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       62835000   125670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62021e+03    2.40608e+04    1.66718e+04    1.42625e+03   -4.35998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29621e+03    1.41716e+05    4.72423e+05   -2.76762e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94437e+04   -2.86761e+06    5.64453e+05   -2.30315e+06    6.21489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.07366e+02   -7.16713e+00    4.63348e-06


DD  step 62839999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       62840000   125680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65419e+03    2.39105e+04    1.65857e+04    1.41739e+03   -4.14874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14634e+03    1.41506e+05    4.71753e+05   -2.76878e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96786e+04   -2.87313e+06    5.64070e+05   -2.30906e+06    6.21553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.07540e+02   -8.75449e+01    4.45885e-06

Writing checkpoint, step 62844100 at Tue Sep 12 12:16:54 2023



DD  step 62844999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       62845000   125690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79679e+03    2.38653e+04    1.66379e+04    1.43604e+03   -4.21258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21817e+03    1.42034e+05    4.71592e+05   -2.77208e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.86783e+06    5.67542e+05   -2.30029e+06    6.21621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11101e+02   -2.08034e+02   -1.39561e+00    4.73515e-06


DD  step 62849999  vol min/aver 0.670  load imb.: force  4.1%  pme mesh/force 0.577
           Step           Time
       62850000   125700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76673e+03    2.39220e+04    1.65882e+04    1.33872e+03   -4.33679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12870e+03    1.41246e+05    4.72967e+05   -2.77088e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95308e+04   -2.86892e+06    5.65854e+05   -2.30306e+06    6.21684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07854e+02   -1.81764e+01    4.74364e-06


DD  step 62854999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       62855000   125710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44602e+03    2.37996e+04    1.63866e+04    1.48354e+03   -4.28615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27970e+03    1.41385e+05    4.71153e+05   -2.77399e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93197e+04   -2.87291e+06    5.66302e+05   -2.30661e+06    6.21748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.08321e+02    1.43098e+01    4.59545e-06


DD  step 62859999  vol min/aver 0.661  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       62860000   125720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40151e+03    2.41921e+04    1.65270e+04    1.40719e+03   -4.23053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18673e+03    1.40778e+05    4.72579e+05   -2.77276e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93974e+04   -2.87051e+06    5.64760e+05   -2.30575e+06    6.21816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.08136e+02    5.08864e+00    4.45832e-06


DD  step 62864999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       62865000   125730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50967e+03    2.38545e+04    1.65223e+04    1.48171e+03   -4.20190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21143e+03    1.41818e+05    4.72718e+05   -2.76899e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95693e+04   -2.86758e+06    5.63986e+05   -2.30359e+06    6.21882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.07570e+02    1.06702e+01    4.62854e-06


DD  step 62869999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       62870000   125740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29233e+03    2.41321e+04    1.66238e+04    1.38245e+03   -4.43030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10666e+03    1.41254e+05    4.75277e+05   -2.77524e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94851e+04   -2.87276e+06    5.66533e+05   -2.30623e+06    6.21944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.08508e+02    6.25630e+01    4.53513e-06


DD  step 62874999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       62875000   125750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61816e+03    2.42196e+04    1.66718e+04    1.48601e+03   -4.19442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15429e+03    1.41636e+05    4.69149e+05   -2.77533e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95851e+04   -2.87118e+06    5.64322e+05   -2.30686e+06    6.22020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.08521e+02   -9.99951e+01    4.47724e-06


DD  step 62879999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       62880000   125760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59765e+03    2.37013e+04    1.64609e+04    1.39981e+03   -4.31037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19777e+03    1.41573e+05    4.70897e+05   -2.77308e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96844e+04   -2.87269e+06    5.67305e+05   -2.30538e+06    6.22075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10971e+02   -2.08183e+02   -5.31392e+01    4.67028e-06


DD  step 62884999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       62885000   125770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55010e+03    2.40950e+04    1.65935e+04    1.38534e+03   -4.31481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09207e+03    1.41545e+05    4.71458e+05   -2.76519e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96289e+04   -2.87209e+06    5.66623e+05   -2.30546e+06    6.22147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.07002e+02   -1.22450e+02    4.60785e-06


DD  step 62889999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       62890000   125780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50411e+03    2.43621e+04    1.64895e+04    1.42650e+03   -4.21839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37639e+03    1.40903e+05    4.68886e+05   -2.76868e+04   -3.52543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95936e+04   -2.86980e+06    5.67270e+05   -2.30253e+06    6.22214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.07525e+02   -9.73756e+01    4.56123e-06


DD  step 62894999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       62895000   125790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44259e+03    2.38967e+04    1.64534e+04    1.43335e+03   -4.19331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24242e+03    1.41656e+05    4.72629e+05   -2.77028e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93477e+04   -2.87212e+06    5.65190e+05   -2.30693e+06    6.22280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.07765e+02   -2.68726e+01    4.65251e-06


DD  step 62899999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       62900000   125800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60759e+03    2.38990e+04    1.66938e+04    1.41766e+03   -4.18397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19757e+03    1.41229e+05    4.73177e+05   -2.77489e+04   -3.52785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96603e+04   -2.86790e+06    5.66322e+05   -2.30158e+06    6.22348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.08456e+02    9.62532e+01    4.61224e-06


DD  step 62904999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       62905000   125810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52337e+03    2.38537e+04    1.66943e+04    1.46724e+03   -4.21518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23998e+03    1.41568e+05    4.74686e+05   -2.76552e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96952e+04   -2.86996e+06    5.65228e+05   -2.30474e+06    6.22412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.07051e+02    1.33869e+01    4.55268e-06


DD  step 62909999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       62910000   125820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70469e+03    2.39476e+04    1.65256e+04    1.43710e+03   -4.25132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19858e+03    1.41489e+05    4.75095e+05   -2.77081e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95254e+04   -2.86828e+06    5.67062e+05   -2.30122e+06    6.22477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.07844e+02    8.16383e+01    4.63757e-06


DD  step 62914999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       62915000   125830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63597e+03    2.37825e+04    1.64998e+04    1.40382e+03   -4.22915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35676e+03    1.41311e+05    4.75513e+05   -2.76877e+04   -3.53632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93839e+04   -2.87435e+06    5.65870e+05   -2.30848e+06    6.22548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.07537e+02    4.21017e+01    4.65150e-06


DD  step 62919999  vol min/aver 0.710  load imb.: force  4.2%  pme mesh/force 0.578
           Step           Time
       62920000   125840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62177e+03    2.41680e+04    1.64387e+04    1.49207e+03   -4.31827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20586e+03    1.40991e+05    4.75135e+05   -2.77676e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94617e+04   -2.87180e+06    5.66747e+05   -2.30505e+06    6.22615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10665e+02   -2.08736e+02    1.27281e+02    4.59943e-06


DD  step 62924999  vol min/aver 0.737  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       62925000   125850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76482e+03    2.32803e+04    1.64629e+04    1.41251e+03   -4.10652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34246e+03    1.41093e+05    4.67636e+05   -2.77260e+04   -3.52358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94875e+04   -2.86994e+06    5.61199e+05   -2.30874e+06    6.22674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07624e+02   -2.08112e+02   -1.27397e+02    4.65699e-06


DD  step 62929999  vol min/aver 0.708  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       62930000   125860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53570e+03    2.38632e+04    1.66214e+04    1.41173e+03   -4.30344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24748e+03    1.41590e+05    4.75615e+05   -2.77277e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94625e+04   -2.87219e+06    5.67026e+05   -2.30516e+06    6.22746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10818e+02   -2.08137e+02    7.96323e+01    4.60643e-06


DD  step 62934999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       62935000   125870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65582e+03    2.37327e+04    1.67193e+04    1.46677e+03   -4.22326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31537e+03    1.41329e+05    4.72789e+05   -2.77069e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95706e+04   -2.87146e+06    5.67368e+05   -2.30409e+06    6.22814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.07826e+02   -2.88824e+00    4.57490e-06


DD  step 62939999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       62940000   125880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36213e+03    2.36966e+04    1.65379e+04    1.48753e+03   -4.13776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21517e+03    1.41398e+05    4.71587e+05   -2.76863e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96500e+04   -2.86926e+06    5.64442e+05   -2.30482e+06    6.22874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.07517e+02   -3.56256e+01    4.62056e-06


DD  step 62944999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.592
           Step           Time
       62945000   125890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89537e+03    2.39453e+04    1.64118e+04    1.37392e+03   -4.19737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19702e+03    1.41500e+05    4.74200e+05   -2.77327e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96008e+04   -2.86932e+06    5.66090e+05   -2.30323e+06    6.22945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.08212e+02    9.84502e+00    4.53030e-06


DD  step 62949999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       62950000   125900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53129e+03    2.44583e+04    1.64379e+04    1.48478e+03   -4.21869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19190e+03    1.41069e+05    4.71695e+05   -2.77616e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95275e+04   -2.87009e+06    5.64372e+05   -2.30572e+06    6.23012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09363e+02   -2.08646e+02    2.49672e+01    4.61320e-06


DD  step 62954999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       62955000   125910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51126e+03    2.38739e+04    1.65543e+04    1.43529e+03   -4.11732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34800e+03    1.41135e+05    4.71392e+05   -2.77024e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.87086e+06    5.67355e+05   -2.30351e+06    6.23079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.07758e+02   -1.49993e+01    4.57980e-06


DD  step 62959999  vol min/aver 0.704  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       62960000   125920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43255e+03    2.42581e+04    1.65715e+04    1.37660e+03   -4.27223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11451e+03    1.41319e+05    4.70506e+05   -2.77072e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93599e+04   -2.87194e+06    5.66530e+05   -2.30541e+06    6.23145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.07830e+02   -6.89575e+01    4.58449e-06


DD  step 62964999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       62965000   125930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64501e+03    2.41502e+04    1.66596e+04    1.44137e+03   -4.20699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30507e+03    1.41089e+05    4.72008e+05   -2.77295e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91560e+04   -2.87280e+06    5.67918e+05   -2.30488e+06    6.23213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.08164e+02   -6.07191e+01    4.51225e-06


DD  step 62969999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       62970000   125940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25572e+03    2.41766e+04    1.63851e+04    1.40825e+03   -4.23463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27935e+03    1.41126e+05    4.73989e+05   -2.77211e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.87142e+06    5.62779e+05   -2.30864e+06    6.23283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08490e+02   -2.08038e+02    3.50717e+00    4.78749e-06

Writing checkpoint, step 62973900 at Tue Sep 12 12:31:54 2023



DD  step 62974999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       62975000   125950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80714e+03    2.42689e+04    1.64372e+04    1.28492e+03   -4.32489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19183e+03    1.41190e+05    4.70466e+05   -2.77073e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94905e+04   -2.87084e+06    5.65751e+05   -2.30509e+06    6.23355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.07832e+02   -3.77817e+01    4.59995e-06


DD  step 62979999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       62980000   125960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42713e+03    2.39860e+04    1.65141e+04    1.43800e+03   -4.32263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31076e+03    1.41290e+05    4.68198e+05   -2.76490e+04   -3.52110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96420e+04   -2.86627e+06    5.65363e+05   -2.30090e+06    6.23418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.06958e+02   -8.27946e+01    4.72554e-06


DD  step 62984999  vol min/aver 0.708  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       62985000   125970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52218e+03    2.38277e+04    1.65310e+04    1.41139e+03   -4.17569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28201e+03    1.41214e+05    4.73882e+05   -2.76973e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94551e+04   -2.87076e+06    5.65452e+05   -2.30531e+06    6.23486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.07682e+02    4.02267e+01    4.55633e-06


DD  step 62989999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       62990000   125980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32360e+03    2.37255e+04    1.66195e+04    1.45582e+03   -4.23856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18234e+03    1.41282e+05    4.73803e+05   -2.77373e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95772e+04   -2.87233e+06    5.63115e+05   -2.30922e+06    6.23555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08674e+02   -2.08281e+02    3.16157e+01    4.50096e-06


DD  step 62994999  vol min/aver 0.712  load imb.: force  1.8%  pme mesh/force 0.564
           Step           Time
       62995000   125990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78140e+03    2.41573e+04    1.65048e+04    1.39567e+03   -4.29806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23324e+03    1.40867e+05    4.73695e+05   -2.77607e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96033e+04   -2.87113e+06    5.68038e+05   -2.30309e+06    6.23621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11373e+02   -2.08632e+02    3.52601e+01    4.48985e-06


DD  step 62999999  vol min/aver 0.722  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       63000000   126000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37366e+03    2.39524e+04    1.67716e+04    1.41535e+03   -4.13722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19678e+03    1.41018e+05    4.74392e+05   -2.77327e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94810e+04   -2.87173e+06    5.69011e+05   -2.30272e+06    6.23683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11906e+02   -2.08212e+02    5.12287e+01    4.60584e-06


DD  step 63004999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       63005000   126010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57736e+03    2.41621e+04    1.64060e+04    1.35137e+03   -4.19044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21805e+03    1.41436e+05    4.71882e+05   -2.77276e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93898e+04   -2.86972e+06    5.65175e+05   -2.30454e+06    6.23757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.08136e+02   -1.05405e+01    4.75835e-06


DD  step 63009999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       63010000   126020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49206e+03    2.38587e+04    1.63668e+04    1.46324e+03   -4.24573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25584e+03    1.41079e+05    4.74808e+05   -2.77397e+04   -3.53459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95527e+04   -2.87370e+06    5.64155e+05   -2.30954e+06    6.23823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.08317e+02    3.42853e+01    4.59009e-06


DD  step 63014999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       63015000   126030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53740e+03    2.36554e+04    1.67060e+04    1.43993e+03   -4.33400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16190e+03    1.41373e+05    4.73111e+05   -2.77342e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95634e+04   -2.87273e+06    5.64604e+05   -2.30812e+06    6.23888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.08235e+02    2.27533e+00    4.57832e-06


DD  step 63019999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       63020000   126040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78767e+03    2.40105e+04    1.64808e+04    1.41618e+03   -4.26945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31294e+03    1.41253e+05    4.72054e+05   -2.77094e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94800e+04   -2.87150e+06    5.67046e+05   -2.30445e+06    6.23964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10829e+02   -2.07863e+02   -8.50208e+00    4.57398e-06


DD  step 63024999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       63025000   126050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60210e+03    2.39760e+04    1.66175e+04    1.36361e+03   -4.14099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33208e+03    1.41397e+05    4.69503e+05   -2.77498e+04   -3.52448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96611e+04   -2.86792e+06    5.64572e+05   -2.30335e+06    6.24030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.08468e+02   -2.41725e+01    4.59238e-06


DD  step 63029999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       63030000   126060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31832e+03    2.42671e+04    1.68172e+04    1.45830e+03   -4.32793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34826e+03    1.41385e+05    4.74899e+05   -2.77847e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95067e+04   -2.86932e+06    5.66958e+05   -2.30236e+06    6.24094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10781e+02   -2.08992e+02    1.34378e+02    4.47800e-06


DD  step 63034999  vol min/aver 0.688  load imb.: force  3.6%  pme mesh/force 0.559
           Step           Time
       63035000   126070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52283e+03    2.34925e+04    1.65772e+04    1.45894e+03   -4.20322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23314e+03    1.41766e+05    4.73775e+05   -2.76874e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94611e+04   -2.86979e+06    5.64855e+05   -2.30493e+06    6.24159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.07533e+02    3.10476e+01    4.77841e-06


DD  step 63039999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       63040000   126080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48430e+03    2.39994e+04    1.66058e+04    1.53921e+03   -4.34127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17160e+03    1.40945e+05    4.70150e+05   -2.77294e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95161e+04   -2.87414e+06    5.65483e+05   -2.30866e+06    6.24227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.08162e+02   -8.57471e+01    4.59039e-06


DD  step 63044999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       63045000   126090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43001e+03    2.39350e+04    1.66325e+04    1.34546e+03   -4.20095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26099e+03    1.41320e+05    4.70825e+05   -2.77193e+04   -3.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94826e+04   -2.86857e+06    5.66062e+05   -2.30251e+06    6.24291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.08011e+02   -3.54105e+01    4.59643e-06


DD  step 63049999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       63050000   126100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75198e+03    2.41879e+04    1.64067e+04    1.47334e+03   -4.27989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26391e+03    1.41673e+05    4.67652e+05   -2.77159e+04   -3.52152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.86660e+06    5.68139e+05   -2.29846e+06    6.24358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11428e+02   -2.07961e+02   -7.64940e+01    4.59954e-06


DD  step 63054999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       63055000   126110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62719e+03    2.40857e+04    1.65698e+04    1.38394e+03   -4.31935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23724e+03    1.41184e+05    4.72194e+05   -2.77371e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93597e+04   -2.87159e+06    5.67128e+05   -2.30446e+06    6.24424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10874e+02   -2.08278e+02   -2.16579e+01    4.57394e-06


DD  step 63059999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       63060000   126120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45262e+03    2.39229e+04    1.65037e+04    1.44232e+03   -4.34872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35301e+03    1.41274e+05    4.75808e+05   -2.77274e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94708e+04   -2.87184e+06    5.66382e+05   -2.30546e+06    6.24492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.08132e+02    9.82614e+01    4.46548e-06


DD  step 63064999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       63065000   126130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65713e+03    2.39637e+04    1.65334e+04    1.53098e+03   -4.32781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34820e+03    1.40980e+05    4.72154e+05   -2.77382e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93645e+04   -2.87057e+06    5.66161e+05   -2.30441e+06    6.24558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.08295e+02   -2.77124e+01    4.53065e-06


DD  step 63069999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       63070000   126140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67172e+03    2.37018e+04    1.62708e+04    1.41489e+03   -4.23237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12642e+03    1.40914e+05    4.71871e+05   -2.77756e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91929e+04   -2.87262e+06    5.64189e+05   -2.30843e+06    6.24626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.08856e+02   -8.87202e+00    4.55477e-06


DD  step 63074999  vol min/aver 0.695  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       63075000   126150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37484e+03    2.38064e+04    1.65691e+04    1.44856e+03   -4.11555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26433e+03    1.40922e+05    4.70395e+05   -2.77422e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95818e+04   -2.86884e+06    5.65515e+05   -2.30332e+06    6.24691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.08356e+02   -3.19326e+01    4.61297e-06


DD  step 63079999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       63080000   126160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56584e+03    2.39735e+04    1.64898e+04    1.45209e+03   -4.24020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24716e+03    1.41036e+05    4.69570e+05   -2.76734e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94631e+04   -2.87174e+06    5.65830e+05   -2.30591e+06    6.24757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07324e+02   -1.27594e+02    4.59370e-06


DD  step 63084999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       63085000   126170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74561e+03    2.40303e+04    1.63294e+04    1.48615e+03   -4.18735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21202e+03    1.41258e+05    4.74911e+05   -2.77141e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95238e+04   -2.87068e+06    5.65899e+05   -2.30478e+06    6.24830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07934e+02    3.09372e+01    4.59031e-06


DD  step 63089999  vol min/aver 0.731  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       63090000   126180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67614e+03    2.39935e+04    1.65232e+04    1.37418e+03   -4.29909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24889e+03    1.40256e+05    4.73489e+05   -2.77621e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94590e+04   -2.87280e+06    5.64752e+05   -2.30805e+06    6.24894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.08654e+02    1.22948e+01    4.55209e-06


DD  step 63094999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       63095000   126190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55054e+03    2.40213e+04    1.66721e+04    1.45539e+03   -4.32897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26557e+03    1.40862e+05    4.70346e+05   -2.76759e+04   -3.52708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97617e+04   -2.87015e+06    5.65454e+05   -2.30470e+06    6.24963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.07361e+02   -9.59201e+01    4.54498e-06


DD  step 63099999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       63100000   126200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28021e+03    2.40405e+04    1.63720e+04    1.41982e+03   -4.11824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26974e+03    1.41546e+05    4.73085e+05   -2.77043e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.87031e+06    5.65207e+05   -2.30511e+06    6.25030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.07787e+02    2.57539e+01    4.67812e-06

Writing checkpoint, step 63103750 at Tue Sep 12 12:46:54 2023



DD  step 63104999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       63105000   126210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60443e+03    2.34196e+04    1.64449e+04    1.43333e+03   -4.13499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34527e+03    1.41652e+05    4.73287e+05   -2.77430e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96126e+04   -2.87405e+06    5.65289e+05   -2.30876e+06    6.25098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.08367e+02   -1.40586e+01    4.57963e-06


DD  step 63109999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       63110000   126220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48665e+03    2.38662e+04    1.66116e+04    1.35555e+03   -4.20516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26057e+03    1.41287e+05    4.71808e+05   -2.77068e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93048e+04   -2.87252e+06    5.67521e+05   -2.30500e+06    6.25163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11089e+02   -2.07824e+02   -4.29501e+01    4.64017e-06


DD  step 63114999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       63115000   126230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66912e+03    2.36692e+04    1.67023e+04    1.50391e+03   -4.18706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15818e+03    1.41340e+05    4.75281e+05   -2.77196e+04   -3.53585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91545e+04   -2.87428e+06    5.67801e+05   -2.30648e+06    6.25232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11243e+02   -2.08016e+02   -2.61586e+00    4.50698e-06


DD  step 63119999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       63120000   126240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43350e+03    2.40150e+04    1.64673e+04    1.31934e+03   -4.10235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28491e+03    1.40775e+05    4.71514e+05   -2.76954e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96997e+04   -2.86972e+06    5.62258e+05   -2.30746e+06    6.25305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08205e+02   -2.07654e+02   -5.21740e+01    4.56833e-06


DD  step 63124999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       63125000   126250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53896e+03    2.44279e+04    1.66354e+04    1.55722e+03   -4.36110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29902e+03    1.40910e+05    4.72212e+05   -2.76407e+04   -3.52553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93374e+04   -2.86662e+06    5.68611e+05   -2.29801e+06    6.25364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11687e+02   -2.06834e+02   -2.23037e+01    4.67270e-06


DD  step 63129999  vol min/aver 0.706  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       63130000   126260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26430e+03    2.35221e+04    1.65447e+04    1.48163e+03   -4.24397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25140e+03    1.41320e+05    4.70453e+05   -2.77307e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95604e+04   -2.87453e+06    5.64469e+05   -2.31006e+06    6.25430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.08182e+02   -9.33553e+01    4.63422e-06


DD  step 63134999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       63135000   126270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59664e+03    2.37507e+04    1.66131e+04    1.39884e+03   -4.29966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19577e+03    1.40589e+05    4.72446e+05   -2.77140e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95963e+04   -2.87366e+06    5.65062e+05   -2.30860e+06    6.25498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.07932e+02   -2.05774e+01    4.62856e-06


DD  step 63139999  vol min/aver 0.702  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       63140000   126280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50751e+03    2.40452e+04    1.65902e+04    1.38154e+03   -4.21745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30037e+03    1.41217e+05    4.72374e+05   -2.77374e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94347e+04   -2.86835e+06    5.63917e+05   -2.30444e+06    6.25570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.08283e+02    1.90010e+00    4.48408e-06


DD  step 63144999  vol min/aver 0.735  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       63145000   126290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46186e+03    2.41289e+04    1.65778e+04    1.44194e+03   -4.18008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37887e+03    1.40928e+05    4.70282e+05   -2.77251e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93313e+04   -2.86780e+06    5.65001e+05   -2.30280e+06    6.25632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.08098e+02   -1.18127e+01    4.60894e-06


DD  step 63149999  vol min/aver 0.705  load imb.: force  3.8%  pme mesh/force 0.578
           Step           Time
       63150000   126300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68383e+03    2.36005e+04    1.65463e+04    1.41694e+03   -4.07496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34866e+03    1.41217e+05    4.72034e+05   -2.77337e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94672e+04   -2.86992e+06    5.66049e+05   -2.30388e+06    6.25699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.08227e+02    1.10069e+01    4.49015e-06


DD  step 63154999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       63155000   126310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53975e+03    2.40513e+04    1.66831e+04    1.38472e+03   -4.21460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21410e+03    1.41410e+05    4.73756e+05   -2.77572e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94566e+04   -2.86906e+06    5.65749e+05   -2.30332e+06    6.25769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08580e+02    5.98822e+01    4.67265e-06


DD  step 63159999  vol min/aver 0.723  load imb.: force  1.7%  pme mesh/force 0.563
           Step           Time
       63160000   126320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51904e+03    2.37337e+04    1.65624e+04    1.40786e+03   -4.11174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37840e+03    1.41062e+05    4.73845e+05   -2.76732e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96822e+04   -2.87137e+06    5.63827e+05   -2.30754e+06    6.25838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09065e+02   -2.07321e+02    1.09898e+01    4.54209e-06


DD  step 63164999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       63165000   126330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22191e+03    2.38095e+04    1.67146e+04    1.48855e+03   -4.22462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33977e+03    1.41262e+05    4.72178e+05   -2.77039e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92693e+04   -2.86945e+06    5.67559e+05   -2.30189e+06    6.25899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11110e+02   -2.07780e+02    7.51723e+00    4.58824e-06


DD  step 63169999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       63170000   126340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58920e+03    2.37565e+04    1.66389e+04    1.49621e+03   -4.22764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26484e+03    1.40716e+05    4.73333e+05   -2.77544e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95296e+04   -2.87030e+06    5.65448e+05   -2.30485e+06    6.25970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.08538e+02    3.02951e+00    4.60149e-06


DD  step 63174999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       63175000   126350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49047e+03    2.37643e+04    1.65881e+04    1.45168e+03   -4.14791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28918e+03    1.40801e+05    4.69492e+05   -2.76893e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95861e+04   -2.87031e+06    5.66448e+05   -2.30387e+06    6.26033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.07562e+02   -6.99675e+01    4.55511e-06


DD  step 63179999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       63180000   126360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63709e+03    2.34836e+04    1.66844e+04    1.45682e+03   -4.16700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20649e+03    1.40717e+05    4.73472e+05   -2.76994e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94635e+04   -2.87148e+06    5.67102e+05   -2.30438e+06    6.26101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10860e+02   -2.07713e+02   -3.73181e+01    4.61289e-06


DD  step 63184999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       63185000   126370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29721e+03    2.32551e+04    1.68461e+04    1.47883e+03   -4.18758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33330e+03    1.41201e+05    4.73009e+05   -2.77311e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93140e+04   -2.87255e+06    5.63608e+05   -2.30895e+06    6.26178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08944e+02   -2.08189e+02    8.49306e+00    4.59916e-06


DD  step 63189999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       63190000   126380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33468e+03    2.41656e+04    1.66382e+04    1.46411e+03   -4.37933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24661e+03    1.41125e+05    4.72141e+05   -2.76894e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96420e+04   -2.86954e+06    5.62910e+05   -2.30663e+06    6.26251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08562e+02   -2.07563e+02   -1.76078e+01    4.48757e-06


DD  step 63194999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       63195000   126390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47312e+03    2.41183e+04    1.65224e+04    1.36448e+03   -4.13708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29151e+03    1.41273e+05    4.72900e+05   -2.77271e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94563e+04   -2.86893e+06    5.66155e+05   -2.30277e+06    6.26312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.08128e+02    2.63163e+01    4.64175e-06


DD  step 63199999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       63200000   126400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52789e+03    2.37668e+04    1.65912e+04    1.48011e+03   -4.11736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24447e+03    1.41333e+05    4.71292e+05   -2.77196e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95905e+04   -2.87076e+06    5.63548e+05   -2.30721e+06    6.26382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.08017e+02   -3.34615e+01    4.64174e-06


DD  step 63204999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       63205000   126410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49873e+03    2.37039e+04    1.67529e+04    1.32049e+03   -4.21517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17112e+03    1.41500e+05    4.73309e+05   -2.77272e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95839e+04   -2.87279e+06    5.62946e+05   -2.30984e+06    6.26448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08582e+02   -2.08129e+02   -4.41530e+01    4.73202e-06


DD  step 63209999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       63210000   126420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66500e+03    2.36822e+04    1.64556e+04    1.42410e+03   -4.23453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28230e+03    1.41438e+05    4.70770e+05   -2.77078e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96688e+04   -2.86978e+06    5.64832e+05   -2.30495e+06    6.26516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.07838e+02   -3.59199e+01    4.50218e-06


DD  step 63214999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       63215000   126430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67008e+03    2.44945e+04    1.65058e+04    1.49885e+03   -4.26957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09720e+03    1.41380e+05    4.71082e+05   -2.77066e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96534e+04   -2.86851e+06    5.67098e+05   -2.30142e+06    6.26582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.07822e+02   -4.36834e+01    4.47507e-06


DD  step 63219999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       63220000   126440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51366e+03    2.42071e+04    1.65330e+04    1.43955e+03   -4.30414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34085e+03    1.41748e+05    4.71218e+05   -2.77255e+04   -3.52559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95067e+04   -2.86711e+06    5.64456e+05   -2.30266e+06    6.26653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09410e+02   -2.08104e+02    1.53420e+01    4.55101e-06


DD  step 63224999  vol min/aver 0.731  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       63225000   126450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50344e+03    2.43362e+04    1.65939e+04    1.34661e+03   -4.19269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22922e+03    1.41206e+05    4.72968e+05   -2.77330e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97112e+04   -2.86946e+06    5.65572e+05   -2.30388e+06    6.26715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.08216e+02    3.92009e+01    4.47898e-06


DD  step 63229999  vol min/aver 0.714  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       63230000   126460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50757e+03    2.36982e+04    1.65123e+04    1.38898e+03   -4.22566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14117e+03    1.41355e+05    4.71850e+05   -2.77296e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92349e+04   -2.87382e+06    5.64461e+05   -2.30936e+06    6.26783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.08166e+02   -5.87906e+01    4.49069e-06

Writing checkpoint, step 63233500 at Tue Sep 12 13:01:54 2023



DD  step 63234999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       63235000   126470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44983e+03    2.40880e+04    1.66020e+04    1.43932e+03   -4.25458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20774e+03    1.41211e+05    4.69650e+05   -2.77023e+04   -3.52450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93849e+04   -2.86843e+06    5.65975e+05   -2.30245e+06    6.26848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.07756e+02   -6.17082e+01    4.55403e-06


DD  step 63239999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       63240000   126480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47564e+03    2.37665e+04    1.67965e+04    1.38765e+03   -4.34525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21201e+03    1.40856e+05    4.71282e+05   -2.77191e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93053e+04   -2.87176e+06    5.63122e+05   -2.30863e+06    6.26914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08678e+02   -2.08008e+02   -5.47457e+01    4.59264e-06


DD  step 63244999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       63245000   126490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53107e+03    2.37960e+04    1.64887e+04    1.39164e+03   -4.37631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31901e+03    1.41244e+05    4.75600e+05   -2.77341e+04   -3.53526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95679e+04   -2.87343e+06    5.67695e+05   -2.30574e+06    6.26982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.08233e+02    7.12339e+01    4.58927e-06


DD  step 63249999  vol min/aver 0.698  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       63250000   126500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64758e+03    2.38986e+04    1.65893e+04    1.49058e+03   -4.35372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38055e+03    1.41789e+05    4.73597e+05   -2.77162e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96430e+04   -2.86970e+06    5.66935e+05   -2.30276e+06    6.27052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10768e+02   -2.07964e+02    7.77481e+01    4.69911e-06


DD  step 63254999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       63255000   126510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57108e+03    2.37863e+04    1.65719e+04    1.38822e+03   -4.30275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21514e+03    1.41176e+05    4.75718e+05   -2.77203e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96647e+04   -2.87209e+06    5.65840e+05   -2.30625e+06    6.27114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.08026e+02    8.32539e+01    4.54877e-06


DD  step 63259999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       63260000   126520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72191e+03    2.40366e+04    1.63510e+04    1.36284e+03   -4.21795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17977e+03    1.40712e+05    4.75169e+05   -2.77062e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95714e+04   -2.86941e+06    5.64328e+05   -2.30508e+06    6.27177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.07814e+02    1.53295e+01    4.55046e-06


DD  step 63264999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       63265000   126530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22463e+03    2.39297e+04    1.64411e+04    1.41870e+03   -4.20511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47380e+03    1.41738e+05    4.71719e+05   -2.77281e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94748e+04   -2.86888e+06    5.67220e+05   -2.30166e+06    6.27245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.08143e+02    6.25956e+01    4.65724e-06


DD  step 63269999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       63270000   126540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56063e+03    2.38574e+04    1.66004e+04    1.49078e+03   -4.16785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34228e+03    1.41217e+05    4.74654e+05   -2.77859e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94373e+04   -2.87188e+06    5.66224e+05   -2.30566e+06    6.27315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.09011e+02    7.18813e+01    4.53045e-06


DD  step 63274999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       63275000   126550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61019e+03    2.36616e+04    1.66682e+04    1.45820e+03   -4.29195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24211e+03    1.40894e+05    4.72834e+05   -2.76988e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96240e+04   -2.87447e+06    5.64698e+05   -2.30977e+06    6.27384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.07704e+02   -5.86653e+01    4.53216e-06


DD  step 63279999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       63280000   126560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47923e+03    2.40251e+04    1.65288e+04    1.45194e+03   -4.24942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18821e+03    1.41364e+05    4.73249e+05   -2.77165e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.87128e+06    5.64017e+05   -2.30727e+06    6.27453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.07970e+02   -3.28207e+01    4.43402e-06


DD  step 63284999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       63285000   126570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36997e+03    2.38955e+04    1.64595e+04    1.42506e+03   -4.12472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31696e+03    1.41743e+05    4.71434e+05   -2.76960e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93666e+04   -2.86944e+06    5.66241e+05   -2.30320e+06    6.27515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.07662e+02   -6.21848e+00    4.43232e-06


DD  step 63289999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       63290000   126580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31144e+03    2.39377e+04    1.64741e+04    1.37742e+03   -4.28665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21420e+03    1.41515e+05    4.71500e+05   -2.77117e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91792e+04   -2.87101e+06    5.64264e+05   -2.30674e+06    6.27582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.07898e+02   -3.58931e+01    4.57951e-06


DD  step 63294999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       63295000   126590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43260e+03    2.39320e+04    1.65508e+04    1.43110e+03   -4.20653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33988e+03    1.41174e+05    4.72509e+05   -2.77511e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95745e+04   -2.87094e+06    5.64950e+05   -2.30599e+06    6.27653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.08488e+02    3.54760e+01    4.55743e-06


DD  step 63299999  vol min/aver 0.719  load imb.: force  4.1%  pme mesh/force 0.578
           Step           Time
       63300000   126600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70257e+03    2.39735e+04    1.62901e+04    1.41292e+03   -4.18585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13510e+03    1.40991e+05    4.73792e+05   -2.77379e+04   -3.53434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94410e+04   -2.87453e+06    5.65122e+05   -2.30941e+06    6.27722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.08290e+02   -3.41855e+01    4.60362e-06


DD  step 63304999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       63305000   126610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59184e+03    2.33864e+04    1.67409e+04    1.42962e+03   -4.22505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17680e+03    1.41206e+05    4.71416e+05   -2.76922e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94016e+04   -2.87247e+06    5.65341e+05   -2.30713e+06    6.27780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.07605e+02   -8.05899e+01    4.52130e-06


DD  step 63309999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       63310000   126620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77152e+03    2.37607e+04    1.64234e+04    1.36891e+03   -4.23997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29062e+03    1.41376e+05    4.72335e+05   -2.77239e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96643e+04   -2.87123e+06    5.67380e+05   -2.30385e+06    6.27843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.08080e+02    8.91902e+00    4.59100e-06


DD  step 63314999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       63315000   126630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38274e+03    2.37750e+04    1.68091e+04    1.42238e+03   -4.22109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28217e+03    1.41141e+05    4.73828e+05   -2.77185e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95513e+04   -2.86868e+06    5.66501e+05   -2.30218e+06    6.27914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.07999e+02    7.33825e+01    4.45463e-06


DD  step 63319999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       63320000   126640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42824e+03    2.38784e+04    1.67607e+04    1.39703e+03   -4.24391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38006e+03    1.41115e+05    4.71523e+05   -2.76960e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96936e+04   -2.87099e+06    5.65290e+05   -2.30570e+06    6.27980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.07662e+02   -5.51173e+01    4.59853e-06


DD  step 63324999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       63325000   126650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46710e+03    2.38240e+04    1.65937e+04    1.40153e+03   -4.22598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32051e+03    1.41170e+05    4.71731e+05   -2.77277e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93703e+04   -2.87056e+06    5.66782e+05   -2.30378e+06    6.28049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.08138e+02    3.79337e+01    4.61671e-06


DD  step 63329999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       63330000   126660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52092e+03    2.35730e+04    1.65921e+04    1.51405e+03   -4.03702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32473e+03    1.41605e+05    4.74477e+05   -2.77118e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97170e+04   -2.86996e+06    5.66252e+05   -2.30371e+06    6.28117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.07899e+02    6.95970e+01    4.67358e-06


DD  step 63334999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       63335000   126670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66234e+03    2.41849e+04    1.65155e+04    1.43591e+03   -4.25235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09596e+03    1.41335e+05    4.71056e+05   -2.77210e+04   -3.52669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92512e+04   -2.86913e+06    5.66653e+05   -2.30248e+06    6.28181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.08036e+02   -2.05191e+01    4.57830e-06


DD  step 63339999  vol min/aver 0.734  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       63340000   126680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65782e+03    2.42257e+04    1.65035e+04    1.41572e+03   -4.19046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30689e+03    1.41129e+05    4.72833e+05   -2.76716e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94537e+04   -2.86801e+06    5.66309e+05   -2.30170e+06    6.28247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.07297e+02    1.60932e+01    4.42572e-06


DD  step 63344999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       63345000   126690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38900e+03    2.35848e+04    1.64973e+04    1.34082e+03   -4.29083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20303e+03    1.41402e+05    4.69880e+05   -2.76619e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95213e+04   -2.87166e+06    5.65347e+05   -2.30631e+06    6.28311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.07152e+02   -8.06423e+01    4.59255e-06


DD  step 63349999  vol min/aver 0.699  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       63350000   126700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59408e+03    2.40665e+04    1.64808e+04    1.43455e+03   -4.22371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25930e+03    1.41039e+05    4.73780e+05   -2.77092e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94174e+04   -2.86879e+06    5.65563e+05   -2.30322e+06    6.28388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.07859e+02    5.19538e+01    4.54913e-06


DD  step 63354999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       63355000   126710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78829e+03    2.39799e+04    1.66267e+04    1.44272e+03   -4.26058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15899e+03    1.41036e+05    4.67149e+05   -2.76474e+04   -3.52167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94965e+04   -2.86790e+06    5.65580e+05   -2.30232e+06    6.28449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.06935e+02   -1.38326e+02    4.45502e-06


DD  step 63359999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       63360000   126720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58821e+03    2.40851e+04    1.67512e+04    1.44785e+03   -4.34783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09564e+03    1.41207e+05    4.71845e+05   -2.77624e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96293e+04   -2.87114e+06    5.66016e+05   -2.30513e+06    6.28514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.08659e+02   -2.28032e+01    4.42754e-06

Writing checkpoint, step 63363350 at Tue Sep 12 13:16:54 2023



DD  step 63364999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       63365000   126730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46686e+03    2.37633e+04    1.64258e+04    1.38571e+03   -4.32743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28654e+03    1.41103e+05    4.69869e+05   -2.77124e+04   -3.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92572e+04   -2.87005e+06    5.64122e+05   -2.30593e+06    6.28582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09226e+02   -2.07908e+02   -4.91035e+01    4.61211e-06


DD  step 63369999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       63370000   126740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45242e+03    2.41630e+04    1.65477e+04    1.42552e+03   -4.32700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35917e+03    1.41076e+05    4.74366e+05   -2.77334e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93458e+04   -2.86949e+06    5.66711e+05   -2.30278e+06    6.28645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10645e+02   -2.08223e+02    4.69824e+01    4.43277e-06


DD  step 63374999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       63375000   126750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63416e+03    2.38065e+04    1.63774e+04    1.34301e+03   -4.23027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25527e+03    1.41290e+05    4.72422e+05   -2.76843e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96980e+04   -2.87074e+06    5.64544e+05   -2.30619e+06    6.28715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09458e+02   -2.07487e+02   -4.21065e+01    4.53046e-06


DD  step 63379999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       63380000   126760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26554e+03    2.39936e+04    1.66169e+04    1.37156e+03   -4.25674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33563e+03    1.41008e+05    4.72993e+05   -2.77213e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92849e+04   -2.87234e+06    5.64644e+05   -2.30769e+06    6.28775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.08042e+02    3.82709e+01    4.50460e-06


DD  step 63384999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       63385000   126770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68108e+03    2.41505e+04    1.67652e+04    1.46530e+03   -4.32145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13087e+03    1.40789e+05    4.73315e+05   -2.77130e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95899e+04   -2.86995e+06    5.65717e+05   -2.30423e+06    6.28847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.07917e+02    2.35025e+01    4.64126e-06


DD  step 63389999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       63390000   126780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55523e+03    2.39463e+04    1.67147e+04    1.43575e+03   -4.25780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35307e+03    1.41066e+05    4.70793e+05   -2.77292e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.87044e+06    5.67129e+05   -2.30331e+06    6.28913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10875e+02   -2.08160e+02   -1.24675e+01    4.65099e-06


DD  step 63394999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       63395000   126790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49311e+03    2.40141e+04    1.65254e+04    1.42556e+03   -4.27966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25316e+03    1.40707e+05    4.74180e+05   -2.77758e+04   -3.53614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94070e+04   -2.87619e+06    5.65641e+05   -2.31055e+06    6.28980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.08859e+02    4.44558e+01    4.43573e-06


DD  step 63399999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       63400000   126800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63489e+03    2.35286e+04    1.65098e+04    1.47569e+03   -4.15823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32705e+03    1.40954e+05    4.72600e+05   -2.76885e+04   -3.52814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.86941e+06    5.64902e+05   -2.30451e+06    6.29047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.07550e+02   -1.30813e+01    4.60075e-06


DD  step 63404999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       63405000   126810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63496e+03    2.39805e+04    1.65972e+04    1.38255e+03   -4.26330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12059e+03    1.41171e+05    4.75496e+05   -2.77396e+04   -3.53489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95216e+04   -2.87298e+06    5.66934e+05   -2.30605e+06    6.29115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10768e+02   -2.08316e+02    6.25262e+01    4.46799e-06


DD  step 63409999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       63410000   126820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83407e+03    2.40947e+04    1.65770e+04    1.38191e+03   -4.26896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12368e+03    1.40749e+05    4.73390e+05   -2.76208e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97030e+04   -2.86960e+06    5.66941e+05   -2.30266e+06    6.29181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.06538e+02   -7.23535e+01    4.61213e-06


DD  step 63414999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       63415000   126830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65048e+03    2.36417e+04    1.63829e+04    1.49442e+03   -4.24581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36129e+03    1.40818e+05    4.71234e+05   -2.77264e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93790e+04   -2.87211e+06    5.63483e+05   -2.30863e+06    6.29254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08876e+02   -2.08117e+02   -3.51791e+01    4.42219e-06


DD  step 63419999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       63420000   126840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43393e+03    2.38541e+04    1.65973e+04    1.45680e+03   -4.18201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24550e+03    1.40730e+05    4.73125e+05   -2.77569e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94518e+04   -2.87422e+06    5.63386e+05   -2.31083e+06    6.29317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08823e+02   -2.08575e+02   -1.28924e+01    4.43642e-06


DD  step 63424999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       63425000   126850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73492e+03    2.39285e+04    1.64545e+04    1.46683e+03   -4.21121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23708e+03    1.40780e+05    4.71127e+05   -2.77110e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95748e+04   -2.87078e+06    5.65122e+05   -2.30566e+06    6.29391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07887e+02   -6.87649e+01    4.46670e-06


DD  step 63429999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       63430000   126860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48071e+03    2.39030e+04    1.65366e+04    1.44323e+03   -4.20432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36178e+03    1.41328e+05    4.70671e+05   -2.76954e+04   -3.52618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95128e+04   -2.86884e+06    5.66650e+05   -2.30219e+06    6.29454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.07653e+02   -3.19535e+01    4.67293e-06


DD  step 63434999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       63435000   126870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66215e+03    2.41368e+04    1.64419e+04    1.48217e+03   -4.21099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31928e+03    1.40360e+05    4.71666e+05   -2.77023e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96131e+04   -2.87090e+06    5.64688e+05   -2.30621e+06    6.29526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.07757e+02   -1.23342e+01    4.53542e-06


DD  step 63439999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       63440000   126880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65430e+03    2.44576e+04    1.67439e+04    1.43094e+03   -4.22052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17800e+03    1.41117e+05    4.71726e+05   -2.77546e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94572e+04   -2.86928e+06    5.66924e+05   -2.30236e+06    6.29591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10762e+02   -2.08541e+02    3.65586e+01    4.43991e-06


DD  step 63444999  vol min/aver 0.736  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       63445000   126890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39065e+03    2.36608e+04    1.65182e+04    1.38497e+03   -4.17149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24612e+03    1.41044e+05    4.73211e+05   -2.77433e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94341e+04   -2.87116e+06    5.65027e+05   -2.30613e+06    6.29656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.08371e+02    1.86549e+01    4.46722e-06


DD  step 63449999  vol min/aver 0.721  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       63450000   126900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55970e+03    2.38594e+04    1.67971e+04    1.33825e+03   -4.28896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25009e+03    1.41023e+05    4.72522e+05   -2.76558e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.86833e+06    5.64678e+05   -2.30365e+06    6.29724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.07060e+02   -1.26449e+01    4.43402e-06


DD  step 63454999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       63455000   126910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29163e+03    2.37375e+04    1.65338e+04    1.49154e+03   -4.24084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38881e+03    1.40562e+05    4.70469e+05   -2.77171e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94138e+04   -2.87106e+06    5.64033e+05   -2.30703e+06    6.29788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.07978e+02   -5.63574e+01    4.39443e-06


DD  step 63459999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       63460000   126920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36065e+03    2.40211e+04    1.64501e+04    1.35168e+03   -4.26129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15219e+03    1.40655e+05    4.73878e+05   -2.77417e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95075e+04   -2.87175e+06    5.65391e+05   -2.30636e+06    6.29854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.08347e+02    2.11996e+01    4.69612e-06


DD  step 63464999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       63465000   126930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63760e+03    2.39527e+04    1.66281e+04    1.43533e+03   -4.10427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16399e+03    1.40646e+05    4.74094e+05   -2.77425e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93089e+04   -2.87246e+06    5.65327e+05   -2.30713e+06    6.29929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.08359e+02   -4.62265e-01    4.54251e-06


DD  step 63469999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       63470000   126940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20297e+03    2.39189e+04    1.68311e+04    1.40723e+03   -4.23734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32936e+03    1.41402e+05    4.72576e+05   -2.76931e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94483e+04   -2.86979e+06    5.66513e+05   -2.30327e+06    6.29991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.07619e+02    4.10124e+01    4.63475e-06


DD  step 63474999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       63475000   126950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27271e+03    2.39678e+04    1.68544e+04    1.36428e+03   -4.32259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37306e+03    1.40977e+05    4.76256e+05   -2.77298e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96160e+04   -2.87011e+06    5.65728e+05   -2.30438e+06    6.30060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.08168e+02    1.42410e+02    4.50683e-06


DD  step 63479999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       63480000   126960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17945e+03    2.43152e+04    1.65818e+04    1.31943e+03   -4.26043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41390e+03    1.40868e+05    4.74969e+05   -2.76975e+04   -3.53284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96925e+04   -2.87146e+06    5.64910e+05   -2.30655e+06    6.30130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.07685e+02    6.63825e+01    4.45303e-06


DD  step 63484999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       63485000   126970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60349e+03    2.37352e+04    1.66030e+04    1.50346e+03   -4.19717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38015e+03    1.41169e+05    4.71580e+05   -2.76846e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95503e+04   -2.87056e+06    5.65356e+05   -2.30520e+06    6.30192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07492e+02    1.82466e+00    4.57534e-06


DD  step 63489999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       63490000   126980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25387e+03    2.40001e+04    1.64238e+04    1.34986e+03   -4.08156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36741e+03    1.41212e+05    4.70815e+05   -2.76703e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93035e+04   -2.87133e+06    5.65216e+05   -2.30611e+06    6.30256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.07278e+02   -4.22495e+01    4.42747e-06

Writing checkpoint, step 63493200 at Tue Sep 12 13:31:54 2023



DD  step 63494999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       63495000   126990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27503e+03    2.36252e+04    1.67131e+04    1.51034e+03   -4.07385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48963e+03    1.41756e+05    4.72065e+05   -2.77288e+04   -3.52785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94241e+04   -2.86879e+06    5.66994e+05   -2.30180e+06    6.30327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.08153e+02    4.01582e+01    4.60902e-06


DD  step 63499999  vol min/aver 0.741  load imb.: force  4.8%  pme mesh/force 0.615
           Step           Time
       63500000   127000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44505e+03    2.38892e+04    1.65285e+04    1.41220e+03   -4.00750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25606e+03    1.41142e+05    4.71572e+05   -2.76714e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94818e+04   -2.86923e+06    5.64123e+05   -2.30511e+06    6.30398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.07294e+02   -1.69197e+01    4.59801e-06


DD  step 63504999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       63505000   127010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67123e+03    2.40874e+04    1.65347e+04    1.36591e+03   -4.07043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24069e+03    1.40688e+05    4.73311e+05   -2.77193e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96055e+04   -2.86978e+06    5.66461e+05   -2.30332e+06    6.30463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.08011e+02   -1.66087e+01    4.56140e-06


DD  step 63509999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       63510000   127020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35216e+03    2.42302e+04    1.64712e+04    1.39915e+03   -4.19778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25547e+03    1.41121e+05    4.75839e+05   -2.77248e+04   -3.53559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94369e+04   -2.87341e+06    5.66827e+05   -2.30658e+06    6.30529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10709e+02   -2.08094e+02    5.13957e+01    4.50560e-06


DD  step 63514999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       63515000   127030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44501e+03    2.43890e+04    1.66434e+04    1.33364e+03   -4.24409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26956e+03    1.40747e+05    4.72531e+05   -2.77346e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94313e+04   -2.86852e+06    5.65501e+05   -2.30302e+06    6.30595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.08241e+02    2.24260e+01    4.49737e-06


DD  step 63519999  vol min/aver 0.732  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       63520000   127040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20699e+03    2.39325e+04    1.65399e+04    1.37310e+03   -4.08519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24755e+03    1.41547e+05    4.75442e+05   -2.77608e+04   -3.53478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94208e+04   -2.87292e+06    5.66761e+05   -2.30616e+06    6.30657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.08633e+02    6.04035e+01    4.62552e-06


DD  step 63524999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       63525000   127050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91832e+03    2.43816e+04    1.66315e+04    1.42967e+03   -4.06139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14111e+03    1.40766e+05    4.75036e+05   -2.77332e+04   -3.53429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92532e+04   -2.87253e+06    5.67250e+05   -2.30528e+06    6.30730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10941e+02   -2.08220e+02    3.36201e+01    4.53168e-06


DD  step 63529999  vol min/aver 0.725  load imb.: force  1.7%  pme mesh/force 0.567
           Step           Time
       63530000   127060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57364e+03    2.44127e+04    1.66473e+04    1.36988e+03   -4.20967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15765e+03    1.40924e+05    4.73093e+05   -2.77025e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95190e+04   -2.86893e+06    5.67023e+05   -2.30191e+06    6.30795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10817e+02   -2.07759e+02   -8.39108e+00    4.50605e-06


DD  step 63534999  vol min/aver 0.734  load imb.: force  4.0%  pme mesh/force 0.558
           Step           Time
       63535000   127070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45718e+03    2.37476e+04    1.65294e+04    1.39848e+03   -4.17960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38982e+03    1.41173e+05    4.73098e+05   -2.76911e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92875e+04   -2.87361e+06    5.66881e+05   -2.30673e+06    6.30861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.07589e+02    2.10247e+01    4.43673e-06


DD  step 63539999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       63540000   127080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67244e+03    2.42303e+04    1.64721e+04    1.49690e+03   -4.06461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28743e+03    1.41005e+05    4.73582e+05   -2.76771e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93755e+04   -2.87239e+06    5.66469e+05   -2.30592e+06    6.30929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.07379e+02   -1.78774e+01    4.48134e-06


DD  step 63544999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       63545000   127090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52873e+03    2.39108e+04    1.63676e+04    1.55916e+03   -4.09265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34867e+03    1.41247e+05    4.72061e+05   -2.77215e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94714e+04   -2.86902e+06    5.66190e+05   -2.30283e+06    6.30991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.08044e+02    3.33300e+01    4.59834e-06


DD  step 63549999  vol min/aver 0.731  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       63550000   127100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45677e+03    2.41925e+04    1.64024e+04    1.40877e+03   -4.12609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22996e+03    1.40647e+05    4.71148e+05   -2.77258e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95798e+04   -2.87240e+06    5.64358e+05   -2.30804e+06    6.31062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.08109e+02   -3.51512e+01    4.59386e-06


DD  step 63554999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       63555000   127110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41315e+03    2.36837e+04    1.65241e+04    1.35130e+03   -4.19752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28118e+03    1.41498e+05    4.74989e+05   -2.77035e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95234e+04   -2.87079e+06    5.66363e+05   -2.30443e+06    6.31127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10455e+02   -2.07774e+02    7.13489e+01    4.62793e-06


DD  step 63559999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       63560000   127120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49145e+03    2.38646e+04    1.62369e+04    1.36529e+03   -4.07413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32140e+03    1.41232e+05    4.68746e+05   -2.77338e+04   -3.52706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96059e+04   -2.87200e+06    5.64362e+05   -2.30764e+06    6.31196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.08229e+02   -1.09416e+02    4.57561e-06


DD  step 63564999  vol min/aver 0.691  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       63565000   127130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40661e+03    2.36810e+04    1.64070e+04    1.38945e+03   -4.03401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13813e+03    1.41405e+05    4.75502e+05   -2.77510e+04   -3.53607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93550e+04   -2.87457e+06    5.65073e+05   -2.30950e+06    6.31259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.08486e+02    5.08890e+01    4.37997e-06


DD  step 63569999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       63570000   127140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46312e+03    2.42828e+04    1.66306e+04    1.43756e+03   -4.17384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21273e+03    1.41136e+05    4.72876e+05   -2.77473e+04   -3.53360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97030e+04   -2.87377e+06    5.64542e+05   -2.30923e+06    6.31328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09457e+02   -2.08431e+02   -5.04926e+00    4.64964e-06


DD  step 63574999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       63575000   127150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57983e+03    2.40365e+04    1.63936e+04    1.44108e+03   -4.27738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22223e+03    1.41195e+05    4.72615e+05   -2.76576e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95698e+04   -2.86867e+06    5.63861e+05   -2.30481e+06    6.31399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09083e+02   -2.07088e+02   -3.67658e+01    4.56328e-06


DD  step 63579999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       63580000   127160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75775e+03    2.38238e+04    1.65591e+04    1.46861e+03   -4.05435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05714e+03    1.41355e+05    4.74369e+05   -2.77702e+04   -3.53545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95457e+04   -2.87434e+06    5.64523e+05   -2.30981e+06    6.31460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.08776e+02    3.62877e+01    4.64467e-06


DD  step 63584999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       63585000   127170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45410e+03    2.46628e+04    1.63737e+04    1.39374e+03   -4.14811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32831e+03    1.40428e+05    4.72104e+05   -2.77289e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.86880e+06    5.65506e+05   -2.30329e+06    6.31527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.08155e+02    4.50347e+01    4.56005e-06


DD  step 63589999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       63590000   127180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59158e+03    2.37931e+04    1.64303e+04    1.46492e+03   -4.05334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27257e+03    1.41672e+05    4.70987e+05   -2.76991e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94598e+04   -2.86883e+06    5.66922e+05   -2.30191e+06    6.31595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10761e+02   -2.07708e+02   -2.37415e+01    4.68975e-06


DD  step 63594999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       63595000   127190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44738e+03    2.39808e+04    1.65946e+04    1.47171e+03   -4.19495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27464e+03    1.41382e+05    4.74381e+05   -2.77244e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.87219e+06    5.67163e+05   -2.30502e+06    6.31662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10893e+02   -2.08088e+02    2.34752e+01    4.64438e-06


DD  step 63599999  vol min/aver 0.707  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       63600000   127200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55361e+03    2.37227e+04    1.64198e+04    1.47984e+03   -4.28952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22549e+03    1.41748e+05    4.73459e+05   -2.76872e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94122e+04   -2.87332e+06    5.64052e+05   -2.30927e+06    6.31729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.07530e+02   -1.72543e+01    4.47255e-06


DD  step 63604999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       63605000   127210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61201e+03    2.40643e+04    1.66796e+04    1.52121e+03   -4.16696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33944e+03    1.41462e+05    4.73246e+05   -2.77215e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96792e+04   -2.86686e+06    5.66541e+05   -2.30032e+06    6.31800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.08044e+02    7.63190e+01    4.65786e-06


DD  step 63609999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       63610000   127220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70699e+03    2.37063e+04    1.66029e+04    1.41578e+03   -4.15803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19896e+03    1.41231e+05    4.73336e+05   -2.77317e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92588e+04   -2.87385e+06    5.66087e+05   -2.30776e+06    6.31862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.08198e+02   -3.68304e+01    4.58811e-06


DD  step 63614999  vol min/aver 0.726  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       63615000   127230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78603e+03    2.38218e+04    1.64655e+04    1.44708e+03   -4.08898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21584e+03    1.41653e+05    4.71360e+05   -2.76736e+04   -3.52767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96409e+04   -2.86904e+06    5.65036e+05   -2.30401e+06    6.31927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.07327e+02   -4.05449e+01    4.53044e-06


DD  step 63619999  vol min/aver 0.731  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       63620000   127240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32822e+03    2.43319e+04    1.65514e+04    1.33400e+03   -4.10558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27962e+03    1.41295e+05    4.72755e+05   -2.76731e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93500e+04   -2.87002e+06    5.66541e+05   -2.30348e+06    6.31996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.07319e+02    1.59013e+01    4.60337e-06

Writing checkpoint, step 63623000 at Tue Sep 12 13:46:54 2023



DD  step 63624999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       63625000   127250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35666e+03    2.39661e+04    1.64956e+04    1.40702e+03   -4.26438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18843e+03    1.41335e+05    4.72206e+05   -2.77581e+04   -3.53351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91318e+04   -2.87545e+06    5.65463e+05   -2.30999e+06    6.32063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.08593e+02   -5.75663e+01    4.63701e-06


DD  step 63629999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       63630000   127260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58946e+03    2.37413e+04    1.65967e+04    1.49930e+03   -4.09096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33650e+03    1.41640e+05    4.75659e+05   -2.76723e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96525e+04   -2.86849e+06    5.65807e+05   -2.30268e+06    6.32132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.07308e+02    5.99285e+01    4.51890e-06


DD  step 63634999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       63635000   127270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39154e+03    2.38755e+04    1.66775e+04    1.44999e+03   -4.21627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29785e+03    1.41780e+05    4.73467e+05   -2.76958e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96087e+04   -2.87120e+06    5.68682e+05   -2.30252e+06    6.32194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11726e+02   -2.07659e+02    2.97830e+01    4.52813e-06


DD  step 63639999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       63640000   127280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56668e+03    2.41719e+04    1.65090e+04    1.35658e+03   -4.30733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11235e+03    1.41110e+05    4.70369e+05   -2.76948e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95683e+04   -2.86987e+06    5.64841e+05   -2.30503e+06    6.32268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07645e+02   -9.23791e+01    4.48226e-06


DD  step 63644999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       63645000   127290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38703e+03    2.36907e+04    1.67315e+04    1.47937e+03   -4.31344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27330e+03    1.41383e+05    4.72554e+05   -2.76878e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94176e+04   -2.87115e+06    5.66456e+05   -2.30470e+06    6.32336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.07540e+02   -2.34663e+01    4.37623e-06


DD  step 63649999  vol min/aver 0.702  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       63650000   127300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43038e+03    2.40409e+04    1.66794e+04    1.46804e+03   -4.26808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34996e+03    1.41336e+05    4.72109e+05   -2.77208e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.87111e+06    5.65753e+05   -2.30535e+06    6.32401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.08034e+02    4.54437e-01    4.55727e-06


DD  step 63654999  vol min/aver 0.709  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       63655000   127310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27635e+03    2.38720e+04    1.66656e+04    1.39472e+03   -4.09371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35640e+03    1.41117e+05    4.72932e+05   -2.77545e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93956e+04   -2.87310e+06    5.64140e+05   -2.30896e+06    6.32470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09236e+02   -2.08539e+02   -8.85808e+00    4.47332e-06


DD  step 63659999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       63660000   127320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41066e+03    2.35603e+04    1.65616e+04    1.44876e+03   -4.19494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22454e+03    1.41834e+05    4.72072e+05   -2.77514e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93559e+04   -2.87259e+06    5.65006e+05   -2.30759e+06    6.32529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.08493e+02   -7.98073e+00    4.57770e-06


DD  step 63664999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       63665000   127330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41657e+03    2.40971e+04    1.63852e+04    1.38961e+03   -4.14803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11805e+03    1.41144e+05    4.72817e+05   -2.76872e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94248e+04   -2.87020e+06    5.64060e+05   -2.30614e+06    6.32598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09193e+02   -2.07530e+02   -3.71255e+01    4.57522e-06


DD  step 63669999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       63670000   127340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37919e+03    2.40665e+04    1.65158e+04    1.51741e+03   -4.11256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23113e+03    1.41200e+05    4.72547e+05   -2.77149e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96978e+04   -2.87048e+06    5.64812e+05   -2.30566e+06    6.32666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.07946e+02   -1.04352e+01    4.61345e-06


DD  step 63674999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       63675000   127350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68654e+03    2.34248e+04    1.65217e+04    1.48557e+03   -4.17140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26650e+03    1.41246e+05    4.72578e+05   -2.76809e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94363e+04   -2.87311e+06    5.64932e+05   -2.30818e+06    6.32729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.07436e+02   -5.23916e+01    4.59593e-06


DD  step 63679999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       63680000   127360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56089e+03    2.38372e+04    1.65701e+04    1.35050e+03   -4.14798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21678e+03    1.41020e+05    4.71717e+05   -2.76906e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94071e+04   -2.86946e+06    5.63919e+05   -2.30554e+06    6.32797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09115e+02   -2.07582e+02   -1.75418e+01    4.55248e-06


DD  step 63684999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       63685000   127370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36077e+03    2.42367e+04    1.65736e+04    1.53123e+03   -4.09121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31561e+03    1.40939e+05    4.73740e+05   -2.77379e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95571e+04   -2.87031e+06    5.68189e+05   -2.30213e+06    6.32865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11456e+02   -2.08290e+02    4.97162e+01    4.67503e-06


DD  step 63689999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       63690000   127380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45819e+03    2.41093e+04    1.64110e+04    1.49177e+03   -4.18289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18923e+03    1.41234e+05    4.72510e+05   -2.77238e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93127e+04   -2.87154e+06    5.67675e+05   -2.30386e+06    6.32929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11174e+02   -2.08078e+02    1.74653e+01    4.60649e-06


DD  step 63694999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       63695000   127390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51429e+03    2.37299e+04    1.63911e+04    1.40612e+03   -4.13660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22338e+03    1.40800e+05    4.75195e+05   -2.77325e+04   -3.53431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94460e+04   -2.87347e+06    5.63831e+05   -2.30964e+06    6.33001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09067e+02   -2.08209e+02    3.13947e+01    4.67298e-06


DD  step 63699999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       63700000   127400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59979e+03    2.42242e+04    1.63882e+04    1.44297e+03   -4.16096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21390e+03    1.41647e+05    4.71941e+05   -2.76957e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95874e+04   -2.87104e+06    5.67510e+05   -2.30353e+06    6.33066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11084e+02   -2.07658e+02   -3.60145e+01    4.49774e-06


DD  step 63704999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       63705000   127410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70012e+03    2.36716e+04    1.66834e+04    1.36631e+03   -4.20868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20044e+03    1.41554e+05    4.72294e+05   -2.77195e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93055e+04   -2.87128e+06    5.65049e+05   -2.30623e+06    6.33135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.08014e+02    5.21725e+00    4.60413e-06


DD  step 63709999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       63710000   127420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39401e+03    2.38915e+04    1.66872e+04    1.40259e+03   -4.17312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31922e+03    1.41622e+05    4.72855e+05   -2.77340e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93266e+04   -2.87035e+06    5.67092e+05   -2.30326e+06    6.33198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.08232e+02    3.33197e+01    4.46574e-06


DD  step 63714999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       63715000   127430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71745e+03    2.37869e+04    1.64650e+04    1.40540e+03   -3.99865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24907e+03    1.41355e+05    4.73435e+05   -2.76361e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94504e+04   -2.86940e+06    5.66980e+05   -2.30242e+06    6.33264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10793e+02   -2.06766e+02   -8.57957e+00    4.60746e-06


DD  step 63719999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       63720000   127440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62519e+03    2.42031e+04    1.66203e+04    1.44675e+03   -4.10613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32032e+03    1.40825e+05    4.70972e+05   -2.77018e+04   -3.52459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93653e+04   -2.86702e+06    5.67887e+05   -2.29914e+06    6.33330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11290e+02   -2.07750e+02   -2.91602e+01    4.54037e-06


DD  step 63724999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       63725000   127450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43047e+03    2.40617e+04    1.67611e+04    1.34105e+03   -4.19457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26310e+03    1.41585e+05    4.70869e+05   -2.77357e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94675e+04   -2.87070e+06    5.67356e+05   -2.30334e+06    6.33398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.08258e+02   -4.96798e+01    4.54902e-06


DD  step 63729999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       63730000   127460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49661e+03    2.39950e+04    1.66149e+04    1.41617e+03   -4.25225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35717e+03    1.41207e+05    4.70388e+05   -2.76943e+04   -3.52513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96781e+04   -2.86793e+06    5.66288e+05   -2.30164e+06    6.33466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.07637e+02   -4.67378e+00    4.48026e-06


DD  step 63734999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       63735000   127470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67686e+03    2.36296e+04    1.66388e+04    1.39760e+03   -4.16133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16399e+03    1.40889e+05    4.73922e+05   -2.77732e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93678e+04   -2.87186e+06    5.68072e+05   -2.30379e+06    6.33536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.08821e+02    5.19477e+01    4.52638e-06


DD  step 63739999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       63740000   127480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49589e+03    2.41556e+04    1.67225e+04    1.47913e+03   -4.21252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15626e+03    1.41252e+05    4.72137e+05   -2.77256e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95331e+04   -2.87230e+06    5.64336e+05   -2.30796e+06    6.33600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.08106e+02   -4.94156e+01    4.50566e-06


DD  step 63744999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       63745000   127490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49813e+03    2.38500e+04    1.66096e+04    1.47175e+03   -4.17825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25982e+03    1.41073e+05    4.71006e+05   -2.77047e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93965e+04   -2.87184e+06    5.65069e+05   -2.30677e+06    6.33664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.07792e+02   -4.91548e+01    4.53447e-06


DD  step 63749999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       63750000   127500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44383e+03    2.40463e+04    1.65212e+04    1.41942e+03   -4.07964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22036e+03    1.41076e+05    4.74943e+05   -2.77463e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93827e+04   -2.87279e+06    5.65791e+05   -2.30700e+06    6.33731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.08416e+02    1.53946e+01    4.66521e-06

Writing checkpoint, step 63752700 at Tue Sep 12 14:01:54 2023



DD  step 63754999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       63755000   127510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96387e+03    2.38057e+04    1.65751e+04    1.29626e+03   -4.20767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25983e+03    1.41537e+05    4.73480e+05   -2.76718e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95705e+04   -2.86942e+06    5.67482e+05   -2.30194e+06    6.33796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11068e+02   -2.07299e+02    3.85229e+01    4.58074e-06


DD  step 63759999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       63760000   127520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36664e+03    2.37694e+04    1.65971e+04    1.33518e+03   -4.22413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19552e+03    1.41709e+05    4.70721e+05   -2.77169e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95161e+04   -2.87095e+06    5.64072e+05   -2.30688e+06    6.33866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09199e+02   -2.07976e+02   -3.14520e+01    4.45128e-06


DD  step 63764999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       63765000   127530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64998e+03    2.40404e+04    1.63569e+04    1.47483e+03   -4.16310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29875e+03    1.41552e+05    4.73289e+05   -2.77134e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94497e+04   -2.86944e+06    5.65008e+05   -2.30443e+06    6.33934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.07923e+02   -2.13261e+00    4.57663e-06


DD  step 63769999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       63770000   127540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49298e+03    2.42871e+04    1.65771e+04    1.35836e+03   -4.27399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19808e+03    1.41432e+05    4.71670e+05   -2.77526e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92692e+04   -2.86985e+06    5.64345e+05   -2.30550e+06    6.34003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09349e+02   -2.08511e+02   -3.14423e+01    4.54204e-06


DD  step 63774999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       63775000   127550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20104e+03    2.39259e+04    1.65675e+04    1.43276e+03   -4.24137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28759e+03    1.41127e+05    4.73953e+05   -2.77271e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95486e+04   -2.87242e+06    5.64774e+05   -2.30765e+06    6.34065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09584e+02   -2.08129e+02    5.30017e+01    4.54219e-06


DD  step 63779999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.577
           Step           Time
       63780000   127560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45561e+03    2.39818e+04    1.66337e+04    1.39301e+03   -4.23607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38305e+03    1.41430e+05    4.72595e+05   -2.77266e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97300e+04   -2.86903e+06    5.64328e+05   -2.30470e+06    6.34134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.08120e+02    8.24276e+01    4.48276e-06


DD  step 63784999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       63785000   127570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41990e+03    2.40198e+04    1.66960e+04    1.41431e+03   -4.29497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33651e+03    1.41404e+05    4.72483e+05   -2.76626e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95016e+04   -2.86751e+06    5.66853e+05   -2.30066e+06    6.34199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.07163e+02   -5.98450e+00    4.60162e-06


DD  step 63789999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       63790000   127580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91076e+03    2.41209e+04    1.67733e+04    1.47819e+03   -4.22072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24102e+03    1.40884e+05    4.70090e+05   -2.77130e+04   -3.52615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95839e+04   -2.86900e+06    5.65564e+05   -2.30344e+06    6.34270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.07917e+02   -9.25427e+01    4.47446e-06


DD  step 63794999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       63795000   127590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63733e+03    2.34310e+04    1.65659e+04    1.36384e+03   -3.98118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26091e+03    1.42041e+05    4.75745e+05   -2.77204e+04   -3.53778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93676e+04   -2.87507e+06    5.65161e+05   -2.30991e+06    6.34332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.08027e+02   -8.61736e+00    4.57200e-06


DD  step 63799999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       63800000   127600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46158e+03    2.37364e+04    1.65045e+04    1.52294e+03   -4.20752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23083e+03    1.41767e+05    4.75507e+05   -2.77125e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95209e+04   -2.87169e+06    5.65836e+05   -2.30585e+06    6.34400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.07910e+02    5.84956e+01    4.49980e-06


DD  step 63804999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       63805000   127610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74903e+03    2.42687e+04    1.66737e+04    1.53343e+03   -4.11729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16242e+03    1.40852e+05    4.72575e+05   -2.77404e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94832e+04   -2.87024e+06    5.66275e+05   -2.30397e+06    6.34471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.08327e+02   -1.35101e+01    4.50531e-06


DD  step 63809999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       63810000   127620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48713e+03    2.41808e+04    1.64601e+04    1.41259e+03   -4.14659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14177e+03    1.41207e+05    4.73739e+05   -2.77564e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94439e+04   -2.87141e+06    5.64563e+05   -2.30685e+06    6.34535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.08568e+02    3.59645e+01    4.61659e-06


DD  step 63814999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       63815000   127630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54953e+03    2.42615e+04    1.67470e+04    1.38126e+03   -4.17721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18210e+03    1.41153e+05    4.71095e+05   -2.77221e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95004e+04   -2.87008e+06    5.65776e+05   -2.30430e+06    6.34606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.08054e+02   -2.43805e+01    4.44842e-06


DD  step 63819999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       63820000   127640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80917e+03    2.34332e+04    1.66335e+04    1.43273e+03   -4.04770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10632e+03    1.41018e+05    4.70515e+05   -2.76840e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92855e+04   -2.86929e+06    5.65231e+05   -2.30406e+06    6.34666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.07483e+02   -4.22225e+01    4.63033e-06


DD  step 63824999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       63825000   127650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65621e+03    2.40238e+04    1.63612e+04    1.41204e+03   -4.19041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17735e+03    1.40908e+05    4.73121e+05   -2.76991e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96700e+04   -2.86991e+06    5.66215e+05   -2.30370e+06    6.34736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.07709e+02    7.46472e+00    4.58403e-06


DD  step 63829999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       63830000   127660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65150e+03    2.35213e+04    1.66404e+04    1.42355e+03   -4.22730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22856e+03    1.40975e+05    4.71839e+05   -2.76989e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94911e+04   -2.87307e+06    5.64385e+05   -2.30868e+06    6.34801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09371e+02   -2.07705e+02   -4.24840e+01    4.55086e-06


DD  step 63834999  vol min/aver 0.722  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       63835000   127670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39979e+03    2.39045e+04    1.67184e+04    1.51581e+03   -4.18895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25796e+03    1.40884e+05    4.74284e+05   -2.76610e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96251e+04   -2.87057e+06    5.63548e+05   -2.30702e+06    6.34871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08912e+02   -2.07139e+02    4.31527e+01    4.51878e-06


DD  step 63839999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       63840000   127680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50892e+03    2.38314e+04    1.65918e+04    1.50706e+03   -4.06761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06588e+03    1.40614e+05    4.75993e+05   -2.77361e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95090e+04   -2.87142e+06    5.64378e+05   -2.30705e+06    6.34937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09367e+02   -2.08263e+02    2.36457e+01    4.50753e-06


DD  step 63844999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       63845000   127690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51255e+03    2.40486e+04    1.65543e+04    1.36635e+03   -4.28060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23640e+03    1.41309e+05    4.76588e+05   -2.76745e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93454e+04   -2.86989e+06    5.66980e+05   -2.30290e+06    6.35001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10793e+02   -2.07340e+02    8.12661e+01    4.47129e-06


DD  step 63849999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       63850000   127700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53176e+03    2.40194e+04    1.65714e+04    1.42999e+03   -4.01858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24737e+03    1.41436e+05    4.70715e+05   -2.77110e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94516e+04   -2.87088e+06    5.64862e+05   -2.30602e+06    6.35074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.07887e+02   -7.19455e+01    4.46283e-06


DD  step 63854999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       63855000   127710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61090e+03    2.39360e+04    1.62501e+04    1.43325e+03   -4.03505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17744e+03    1.40887e+05    4.73613e+05   -2.76971e+04   -3.53175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95167e+04   -2.87205e+06    5.66362e+05   -2.30569e+06    6.35137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.07679e+02   -2.61964e+01    4.72735e-06


DD  step 63859999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       63860000   127720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57684e+03    2.38571e+04    1.65783e+04    1.39537e+03   -4.21541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31026e+03    1.40987e+05    4.74380e+05   -2.76487e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95959e+04   -2.87110e+06    5.66911e+05   -2.30418e+06    6.35203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.06954e+02    3.14713e+01    4.65913e-06


DD  step 63864999  vol min/aver 0.726  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       63865000   127730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80097e+03    2.40635e+04    1.65900e+04    1.32961e+03   -4.14109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24258e+03    1.41215e+05    4.73029e+05   -2.77280e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96284e+04   -2.87135e+06    5.67290e+05   -2.30406e+06    6.35276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10963e+02   -2.08141e+02   -1.55887e+01    4.51943e-06


DD  step 63869999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       63870000   127740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58989e+03    2.40922e+04    1.63849e+04    1.32888e+03   -4.14851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15755e+03    1.41704e+05    4.74975e+05   -2.77146e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95771e+04   -2.86883e+06    5.67165e+05   -2.30167e+06    6.35344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10894e+02   -2.07941e+02    6.12761e+01    4.59276e-06


DD  step 63874999  vol min/aver 0.712  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       63875000   127750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30872e+03    2.38204e+04    1.65012e+04    1.37738e+03   -4.07322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32781e+03    1.41859e+05    4.74052e+05   -2.77141e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93258e+04   -2.87182e+06    5.64813e+05   -2.30701e+06    6.35410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.07933e+02    4.60690e+01    4.47594e-06


DD  step 63879999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       63880000   127760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42651e+03    2.40181e+04    1.63801e+04    1.31321e+03   -4.22997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22106e+03    1.41617e+05    4.73416e+05   -2.76800e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95444e+04   -2.86840e+06    5.65958e+05   -2.30244e+06    6.35473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.07423e+02    3.42804e+01    4.53467e-06

Writing checkpoint, step 63882500 at Tue Sep 12 14:16:54 2023



DD  step 63884999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       63885000   127770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58971e+03    2.39441e+04    1.66381e+04    1.47553e+03   -4.23151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25274e+03    1.41190e+05    4.73269e+05   -2.76877e+04   -3.53152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91903e+04   -2.87189e+06    5.64143e+05   -2.30775e+06    6.35542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.07538e+02   -2.31015e+00    4.53898e-06


DD  step 63889999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       63890000   127780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62597e+03    2.42068e+04    1.67362e+04    1.37124e+03   -4.29427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25509e+03    1.41017e+05    4.74061e+05   -2.77096e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97032e+04   -2.86891e+06    5.66738e+05   -2.30217e+06    6.35608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.07865e+02    3.79504e+01    4.56626e-06


DD  step 63894999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       63895000   127790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28292e+03    2.41349e+04    1.66277e+04    1.43931e+03   -4.14685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25570e+03    1.41540e+05    4.76399e+05   -2.77158e+04   -3.53563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91242e+04   -2.87269e+06    5.66684e+05   -2.30601e+06    6.35679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.07959e+02    3.24128e+01    4.53979e-06


DD  step 63899999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       63900000   127800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11936e+03    2.37685e+04    1.65482e+04    1.42720e+03   -4.25662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46509e+03    1.41340e+05    4.72814e+05   -2.76963e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94294e+04   -2.87352e+06    5.64790e+05   -2.30873e+06    6.35743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.07666e+02    3.07047e+01    4.56762e-06


DD  step 63904999  vol min/aver 0.715  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       63905000   127810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40254e+03    2.40577e+04    1.65674e+04    1.42992e+03   -4.21697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23524e+03    1.40897e+05    4.75106e+05   -2.77366e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92569e+04   -2.87261e+06    5.66638e+05   -2.30597e+06    6.35812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.08271e+02    1.07548e+02    4.46993e-06


DD  step 63909999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       63910000   127820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52939e+03    2.36381e+04    1.67560e+04    1.41091e+03   -4.16903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28291e+03    1.41271e+05    4.68871e+05   -2.76864e+04   -3.52436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93847e+04   -2.86907e+06    5.64871e+05   -2.30420e+06    6.35876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.07518e+02   -9.14445e+01    4.61901e-06


DD  step 63914999  vol min/aver 0.714  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       63915000   127830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86838e+03    2.36154e+04    1.65413e+04    1.47187e+03   -4.23729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09317e+03    1.41124e+05    4.72492e+05   -2.76796e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95427e+04   -2.87073e+06    5.65494e+05   -2.30524e+06    6.35944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.07417e+02   -3.02424e+01    4.63719e-06


DD  step 63919999  vol min/aver 0.687  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       63920000   127840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47446e+03    2.40707e+04    1.66926e+04    1.51812e+03   -4.33202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29942e+03    1.41637e+05    4.76903e+05   -2.77612e+04   -3.53583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95394e+04   -2.87179e+06    5.66946e+05   -2.30484e+06    6.36014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10774e+02   -2.08640e+02    1.49157e+02    4.67402e-06


DD  step 63924999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       63925000   127850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37441e+03    2.39110e+04    1.65313e+04    1.39672e+03   -4.18448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18716e+03    1.41399e+05    4.70109e+05   -2.76899e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93255e+04   -2.87326e+06    5.64598e+05   -2.30867e+06    6.36077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.07572e+02   -9.92557e+01    4.66908e-06


DD  step 63929999  vol min/aver 0.685  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       63930000   127860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75767e+03    2.41515e+04    1.65346e+04    1.44044e+03   -4.22480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05024e+03    1.41339e+05    4.72293e+05   -2.76862e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95082e+04   -2.86981e+06    5.67617e+05   -2.30220e+06    6.36142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11142e+02   -2.07516e+02   -4.87821e+01    4.58563e-06


DD  step 63934999  vol min/aver 0.708  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       63935000   127870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56798e+03    2.39351e+04    1.64418e+04    1.47104e+03   -4.20146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28326e+03    1.40950e+05    4.71440e+05   -2.76789e+04   -3.52634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95067e+04   -2.86863e+06    5.66663e+05   -2.30196e+06    6.36204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.07406e+02   -2.36422e+01    4.55831e-06


DD  step 63939999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       63940000   127880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54717e+03    2.36523e+04    1.64276e+04    1.39468e+03   -4.19499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30125e+03    1.41146e+05    4.71039e+05   -2.77088e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93833e+04   -2.87089e+06    5.65389e+05   -2.30550e+06    6.36274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.07854e+02   -3.82339e+01    4.51040e-06


DD  step 63944999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       63945000   127890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27513e+03    2.37792e+04    1.65450e+04    1.49883e+03   -4.18491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34607e+03    1.41441e+05    4.70328e+05   -2.76853e+04   -3.52456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96394e+04   -2.86758e+06    5.66198e+05   -2.30138e+06    6.36343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.07502e+02    1.55600e+01    4.55336e-06


DD  step 63949999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       63950000   127900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41992e+03    2.37298e+04    1.63932e+04    1.43358e+03   -4.07583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27555e+03    1.41523e+05    4.71590e+05   -2.76722e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95450e+04   -2.87167e+06    5.65369e+05   -2.30630e+06    6.36409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.07306e+02   -8.74198e+01    4.55190e-06


DD  step 63954999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       63955000   127910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61521e+03    2.40171e+04    1.66957e+04    1.39930e+03   -4.29683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31110e+03    1.41305e+05    4.74642e+05   -2.77269e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96333e+04   -2.86786e+06    5.66237e+05   -2.30162e+06    6.36475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.08125e+02    1.00742e+02    4.49606e-06


DD  step 63959999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       63960000   127920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35843e+03    2.40953e+04    1.66313e+04    1.52770e+03   -4.13608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31258e+03    1.41268e+05    4.71514e+05   -2.77227e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93259e+04   -2.86980e+06    5.66832e+05   -2.30296e+06    6.36545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.08063e+02    1.27795e+00    4.48134e-06


DD  step 63964999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       63965000   127930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39115e+03    2.40729e+04    1.66987e+04    1.47782e+03   -4.19649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30494e+03    1.41149e+05    4.73890e+05   -2.76858e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93801e+04   -2.87149e+06    5.65483e+05   -2.30601e+06    6.36606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.07509e+02    2.05218e+01    4.56939e-06


DD  step 63969999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       63970000   127940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51942e+03    2.39472e+04    1.66022e+04    1.49135e+03   -4.24080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08850e+03    1.41449e+05    4.73776e+05   -2.77195e+04   -3.53096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95682e+04   -2.87048e+06    5.64873e+05   -2.30561e+06    6.36677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.08015e+02    1.38905e+01    4.63276e-06


DD  step 63974999  vol min/aver 0.709  load imb.: force  1.8%  pme mesh/force 0.566
           Step           Time
       63975000   127950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79788e+03    2.37184e+04    1.64254e+04    1.37535e+03   -4.10173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20789e+03    1.41142e+05    4.73348e+05   -2.76811e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93203e+04   -2.87064e+06    5.66826e+05   -2.30381e+06    6.36742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10708e+02   -2.07439e+02   -2.05999e+01    4.67065e-06


DD  step 63979999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       63980000   127960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44202e+03    2.39105e+04    1.66240e+04    1.45526e+03   -4.17710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12788e+03    1.41574e+05    4.72474e+05   -2.77638e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95012e+04   -2.87125e+06    5.64841e+05   -2.30641e+06    6.36808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.08679e+02    1.90467e+01    4.61320e-06


DD  step 63984999  vol min/aver 0.701  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
       63985000   127970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36560e+03    2.37234e+04    1.65896e+04    1.45425e+03   -4.15942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31224e+03    1.41317e+05    4.72197e+05   -2.77312e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94148e+04   -2.87202e+06    5.65533e+05   -2.30649e+06    6.36875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.08190e+02    1.99664e+01    4.74844e-06


DD  step 63989999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       63990000   127980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62423e+03    2.40017e+04    1.64983e+04    1.40935e+03   -4.10871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36194e+03    1.41235e+05    4.72320e+05   -2.76938e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93750e+04   -2.86937e+06    5.65409e+05   -2.30396e+06    6.36947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.07630e+02   -7.47530e+00    4.53285e-06


DD  step 63994999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       63995000   127990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52609e+03    2.38611e+04    1.67510e+04    1.46070e+03   -4.20967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21386e+03    1.41385e+05    4.73920e+05   -2.77176e+04   -3.53326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92115e+04   -2.87286e+06    5.65709e+05   -2.30715e+06    6.37008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.07986e+02   -2.10359e+00    4.44962e-06


DD  step 63999999  vol min/aver 0.702  load imb.: force  1.8%  pme mesh/force 0.572
           Step           Time
       64000000   128000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40946e+03    2.35664e+04    1.65795e+04    1.34974e+03   -4.19039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26700e+03    1.41377e+05    4.73197e+05   -2.76897e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93678e+04   -2.87182e+06    5.63199e+05   -2.30862e+06    6.37070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08720e+02   -2.07567e+02   -5.02269e+01    4.74515e-06


DD  step 64004999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       64005000   128010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69756e+03    2.42969e+04    1.66867e+04    1.42283e+03   -4.27756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19317e+03    1.41084e+05    4.71557e+05   -2.77349e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94466e+04   -2.86851e+06    5.66539e+05   -2.30198e+06    6.37142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.08245e+02    1.70038e+01    4.50166e-06


DD  step 64009999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       64010000   128020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36668e+03    2.39294e+04    1.65237e+04    1.35250e+03   -4.17348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30548e+03    1.41294e+05    4.71309e+05   -2.77318e+04   -3.52615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.99690e+04   -2.86801e+06    5.63718e+05   -2.30429e+06    6.37210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09005e+02   -2.08198e+02    2.22627e+01    4.55877e-06

Writing checkpoint, step 64012250 at Tue Sep 12 14:31:54 2023



DD  step 64014999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       64015000   128030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35308e+03    2.37966e+04    1.64833e+04    1.30028e+03   -4.13935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31431e+03    1.41365e+05    4.72541e+05   -2.77611e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95402e+04   -2.87257e+06    5.65457e+05   -2.30712e+06    6.37276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.08638e+02    4.09488e+00    4.56903e-06


DD  step 64019999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       64020000   128040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39255e+03    2.37508e+04    1.67784e+04    1.42634e+03   -4.29390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36067e+03    1.40865e+05    4.72706e+05   -2.77021e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95538e+04   -2.86871e+06    5.64570e+05   -2.30414e+06    6.37343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.07754e+02    3.66623e+01    4.61901e-06


DD  step 64024999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       64025000   128050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41491e+03    2.38953e+04    1.67146e+04    1.43459e+03   -4.34897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16037e+03    1.41031e+05    4.75449e+05   -2.77585e+04   -3.53534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94382e+04   -2.87390e+06    5.66008e+05   -2.30790e+06    6.37410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.08599e+02    5.03247e+01    4.50961e-06


DD  step 64029999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       64030000   128060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42564e+03    2.40920e+04    1.64709e+04    1.41881e+03   -4.24887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26550e+03    1.40816e+05    4.70719e+05   -2.77258e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93872e+04   -2.86987e+06    5.64454e+05   -2.30542e+06    6.37475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.08109e+02    2.12482e+00    4.78233e-06


DD  step 64034999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       64035000   128070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49095e+03    2.40681e+04    1.66259e+04    1.42626e+03   -4.12348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20267e+03    1.41468e+05    4.70379e+05   -2.76809e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94418e+04   -2.87157e+06    5.63556e+05   -2.30801e+06    6.37547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08916e+02   -2.07436e+02   -9.06636e+01    4.56013e-06


DD  step 64039999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       64040000   128080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59774e+03    2.37368e+04    1.65889e+04    1.35296e+03   -4.27144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22386e+03    1.41497e+05    4.69398e+05   -2.77174e+04   -3.52539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92871e+04   -2.86970e+06    5.64610e+05   -2.30509e+06    6.37608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.07983e+02   -9.18545e+01    4.65014e-06


DD  step 64044999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       64045000   128090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42092e+03    2.41469e+04    1.67248e+04    1.43003e+03   -4.28766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13143e+03    1.40942e+05    4.69859e+05   -2.77329e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95271e+04   -2.87370e+06    5.65868e+05   -2.30783e+06    6.37674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.08215e+02   -9.98888e+01    4.54930e-06


DD  step 64049999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       64050000   128100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41961e+03    2.47147e+04    1.63829e+04    1.38169e+03   -4.23409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15433e+03    1.41653e+05    4.71135e+05   -2.77637e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96031e+04   -2.87191e+06    5.65215e+05   -2.30669e+06    6.37748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.08677e+02   -4.94955e+01    4.49995e-06


DD  step 64054999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       64055000   128110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53960e+03    2.41738e+04    1.63989e+04    1.39304e+03   -4.18388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23891e+03    1.40978e+05    4.74500e+05   -2.77504e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93117e+04   -2.87294e+06    5.63963e+05   -2.30897e+06    6.37816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.08478e+02    4.44705e+01    4.61303e-06


DD  step 64059999  vol min/aver 0.725  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       64060000   128120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52132e+03    2.41402e+04    1.64699e+04    1.40571e+03   -4.32830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20885e+03    1.41454e+05    4.71310e+05   -2.77358e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94859e+04   -2.86859e+06    5.64704e+05   -2.30389e+06    6.37884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.08258e+02   -4.25282e+01    4.78242e-06


DD  step 64064999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.577
           Step           Time
       64065000   128130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50866e+03    2.45203e+04    1.64924e+04    1.43768e+03   -4.33348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18194e+03    1.41048e+05    4.69944e+05   -2.76858e+04   -3.52511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94499e+04   -2.86855e+06    5.66783e+05   -2.30176e+06    6.37950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.07509e+02   -2.26067e+00    4.64765e-06


DD  step 64069999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       64070000   128140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40410e+03    2.38086e+04    1.63374e+04    1.35979e+03   -4.19794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24613e+03    1.41244e+05    4.72500e+05   -2.76923e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92494e+04   -2.87250e+06    5.65957e+05   -2.30654e+06    6.38015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.07606e+02   -3.90940e+01    4.73686e-06


DD  step 64074999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.561
           Step           Time
       64075000   128150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38455e+03    2.39129e+04    1.65617e+04    1.45221e+03   -4.27892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20523e+03    1.41223e+05    4.70784e+05   -2.77232e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95852e+04   -2.87047e+06    5.65710e+05   -2.30476e+06    6.38079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.08069e+02   -3.32348e+01    4.63020e-06


DD  step 64079999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       64080000   128160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35998e+03    2.41127e+04    1.67704e+04    1.55224e+03   -4.29015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26544e+03    1.41131e+05    4.71340e+05   -2.77046e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95173e+04   -2.87055e+06    5.67124e+05   -2.30342e+06    6.38151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10872e+02   -2.07791e+02   -4.42627e+01    4.54444e-06


DD  step 64084999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       64085000   128170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38764e+03    2.39047e+04    1.64785e+04    1.38268e+03   -4.32367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18511e+03    1.40710e+05    4.72589e+05   -2.77337e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95418e+04   -2.87198e+06    5.65587e+05   -2.30640e+06    6.38213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.08227e+02    2.00952e+01    4.66580e-06


DD  step 64089999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       64090000   128180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74995e+03    2.36730e+04    1.66372e+04    1.30953e+03   -4.29133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13568e+03    1.40971e+05    4.73680e+05   -2.77050e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93609e+04   -2.87238e+06    5.64207e+05   -2.30817e+06    6.38279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.07798e+02   -3.13014e+01    4.56185e-06


DD  step 64094999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       64095000   128190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35751e+03    2.41993e+04    1.65617e+04    1.34460e+03   -4.36589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35917e+03    1.40622e+05    4.70198e+05   -2.77091e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93211e+04   -2.87208e+06    5.64546e+05   -2.30754e+06    6.38347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09459e+02   -2.07858e+02   -5.49943e+01    4.70444e-06


DD  step 64099999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       64100000   128200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56146e+03    2.42443e+04    1.67483e+04    1.42800e+03   -4.31835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18649e+03    1.41053e+05    4.69996e+05   -2.76950e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95657e+04   -2.86950e+06    5.64581e+05   -2.30492e+06    6.38418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.07647e+02   -5.33834e+01    4.65471e-06


DD  step 64104999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       64105000   128210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61894e+03    2.37903e+04    1.66335e+04    1.43814e+03   -4.13361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20326e+03    1.41359e+05    4.71084e+05   -2.77098e+04   -3.52671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94727e+04   -2.86895e+06    5.64212e+05   -2.30474e+06    6.38482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.07869e+02   -2.78237e+01    4.55070e-06


DD  step 64109999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       64110000   128220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31599e+03    2.41243e+04    1.63646e+04    1.41450e+03   -4.23364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28312e+03    1.40904e+05    4.71488e+05   -2.77253e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90165e+04   -2.87213e+06    5.64410e+05   -2.30772e+06    6.38544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.08101e+02   -1.13099e+01    4.61449e-06


DD  step 64114999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       64115000   128230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48590e+03    2.41046e+04    1.66834e+04    1.42498e+03   -4.28273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15393e+03    1.41254e+05    4.70474e+05   -2.76955e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96868e+04   -2.86969e+06    5.66266e+05   -2.30343e+06    6.38612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.07655e+02   -3.12548e+01    4.59300e-06


DD  step 64119999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       64120000   128240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45677e+03    2.46642e+04    1.64998e+04    1.43630e+03   -4.24166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22201e+03    1.40839e+05    4.75136e+05   -2.77122e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95786e+04   -2.86858e+06    5.68046e+05   -2.30054e+06    6.38682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11377e+02   -2.07905e+02    1.02412e+02    4.50006e-06


DD  step 64124999  vol min/aver 0.711  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       64125000   128250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70612e+03    2.40225e+04    1.65794e+04    1.36498e+03   -4.28514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14088e+03    1.41019e+05    4.70647e+05   -2.77033e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94687e+04   -2.87063e+06    5.68149e+05   -2.30248e+06    6.38745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11434e+02   -2.07771e+02   -8.10672e+01    4.69210e-06


DD  step 64129999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       64130000   128260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53207e+03    2.39160e+04    1.66944e+04    1.36483e+03   -4.29799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29330e+03    1.41173e+05    4.71264e+05   -2.77104e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95846e+04   -2.87068e+06    5.66474e+05   -2.30421e+06    6.38814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.07878e+02   -4.29745e+01    4.68156e-06


DD  step 64134999  vol min/aver 0.702  load imb.: force  3.8%  pme mesh/force 0.581
           Step           Time
       64135000   128270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64316e+03    2.38136e+04    1.66505e+04    1.36082e+03   -4.25759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34354e+03    1.41613e+05    4.77734e+05   -2.77440e+04   -3.53746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94580e+04   -2.87284e+06    5.66702e+05   -2.30614e+06    6.38885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08382e+02    1.15794e+02    4.59724e-06


DD  step 64139999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       64140000   128280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46382e+03    2.37898e+04    1.64799e+04    1.45447e+03   -4.27228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22172e+03    1.41040e+05    4.72322e+05   -2.76407e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94820e+04   -2.87338e+06    5.64924e+05   -2.30845e+06    6.38948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.06834e+02   -9.86392e+01    4.55735e-06

Writing checkpoint, step 64142050 at Tue Sep 12 14:46:54 2023



DD  step 64144999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       64145000   128290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35963e+03    2.40947e+04    1.66618e+04    1.47979e+03   -4.22529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17992e+03    1.41397e+05    4.73824e+05   -2.76921e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96938e+04   -2.87085e+06    5.64886e+05   -2.30597e+06    6.39015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.07604e+02    4.01703e+00    4.60210e-06


DD  step 64149999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       64150000   128300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42967e+03    2.41052e+04    1.65668e+04    1.47578e+03   -4.19606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25820e+03    1.41501e+05    4.72885e+05   -2.77262e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93311e+04   -2.87364e+06    5.65268e+05   -2.30838e+06    6.39086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08114e+02   -1.58131e+01    4.64105e-06


DD  step 64154999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       64155000   128310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40654e+03    2.35938e+04    1.66565e+04    1.42128e+03   -4.35494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32263e+03    1.41422e+05    4.69149e+05   -2.76350e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92898e+04   -2.87204e+06    5.65028e+05   -2.30702e+06    6.39149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.06750e+02   -1.67338e+02    4.60373e-06


DD  step 64159999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       64160000   128320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76451e+03    2.40573e+04    1.64643e+04    1.36733e+03   -4.21916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34899e+03    1.40912e+05    4.73706e+05   -2.77238e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96040e+04   -2.86713e+06    5.65663e+05   -2.30147e+06    6.39212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.08079e+02    9.09051e+01    4.68105e-06


DD  step 64164999  vol min/aver 0.713  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       64165000   128330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56272e+03    2.39985e+04    1.66524e+04    1.47802e+03   -4.30151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36186e+03    1.41054e+05    4.72671e+05   -2.76685e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94640e+04   -2.87084e+06    5.67326e+05   -2.30352e+06    6.39284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10983e+02   -2.07250e+02   -1.17839e+01    4.65651e-06


DD  step 64169999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       64170000   128340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40727e+03    2.35491e+04    1.64357e+04    1.37885e+03   -4.15785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30910e+03    1.41202e+05    4.72253e+05   -2.77493e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96241e+04   -2.87396e+06    5.63702e+05   -2.31026e+06    6.39352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08996e+02   -2.08461e+02   -5.29706e+01    4.72807e-06


DD  step 64174999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       64175000   128350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43589e+03    2.38353e+04    1.67923e+04    1.46518e+03   -4.25579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21429e+03    1.41120e+05    4.73999e+05   -2.77113e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93958e+04   -2.87048e+06    5.67479e+05   -2.30300e+06    6.39415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11066e+02   -2.07892e+02    2.55755e+01    4.59528e-06


DD  step 64179999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       64180000   128360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30913e+03    2.42525e+04    1.64308e+04    1.36174e+03   -4.30507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15379e+03    1.40834e+05    4.75803e+05   -2.77621e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96321e+04   -2.87156e+06    5.67005e+05   -2.30456e+06    6.39486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10807e+02   -2.08653e+02    1.31496e+02    4.55720e-06


DD  step 64184999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       64185000   128370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51454e+03    2.40246e+04    1.63830e+04    1.48851e+03   -4.24308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25231e+03    1.40994e+05    4.72360e+05   -2.76783e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93862e+04   -2.86809e+06    5.66744e+05   -2.30135e+06    6.39548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.07397e+02   -9.94315e+00    4.65594e-06


DD  step 64189999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       64190000   128380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43961e+03    2.38954e+04    1.67217e+04    1.42860e+03   -4.21224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18034e+03    1.41219e+05    4.73974e+05   -2.77412e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92851e+04   -2.87210e+06    5.64282e+05   -2.30782e+06    6.39615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09314e+02   -2.08340e+02    3.84247e+00    4.76473e-06


DD  step 64194999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       64195000   128390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54107e+03    2.35323e+04    1.65751e+04    1.37992e+03   -4.30781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34775e+03    1.41223e+05    4.71702e+05   -2.77421e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94180e+04   -2.87060e+06    5.65870e+05   -2.30473e+06    6.39679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.08354e+02    4.72721e+01    4.55927e-06


DD  step 64199999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       64200000   128400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59028e+03    2.39204e+04    1.65113e+04    1.37649e+03   -4.31871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43323e+03    1.41584e+05    4.73037e+05   -2.77166e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94612e+04   -2.86835e+06    5.66651e+05   -2.30170e+06    6.39752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.07971e+02    6.24285e+01    4.65512e-06


DD  step 64204999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       64205000   128410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43273e+03    2.37542e+04    1.63655e+04    1.39458e+03   -4.31086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22971e+03    1.41580e+05    4.75851e+05   -2.76806e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97234e+04   -2.86880e+06    5.66965e+05   -2.30184e+06    6.39810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.07432e+02    7.21714e+01    4.60531e-06


DD  step 64209999  vol min/aver 0.704  load imb.: force  3.5%  pme mesh/force 0.588
           Step           Time
       64210000   128420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55736e+03    2.40495e+04    1.67182e+04    1.41531e+03   -4.36285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40235e+03    1.41333e+05    4.72984e+05   -2.77102e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95341e+04   -2.87114e+06    5.65324e+05   -2.30582e+06    6.39885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.07874e+02   -1.34651e+01    4.72482e-06


DD  step 64214999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       64215000   128430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39111e+03    2.35164e+04    1.64357e+04    1.56149e+03   -4.33193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47921e+03    1.41458e+05    4.71772e+05   -2.77066e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94964e+04   -2.87179e+06    5.64436e+05   -2.30736e+06    6.39945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.07821e+02   -2.92719e+01    4.63892e-06


DD  step 64219999  vol min/aver 0.731  load imb.: force  4.4%  pme mesh/force 0.577
           Step           Time
       64220000   128440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60994e+03    2.39466e+04    1.67427e+04    1.38504e+03   -4.24847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21174e+03    1.41429e+05    4.74669e+05   -2.77648e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94054e+04   -2.87139e+06    5.65106e+05   -2.30629e+06    6.40014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.08694e+02    3.77520e+01    4.67136e-06


DD  step 64224999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       64225000   128450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35866e+03    2.40507e+04    1.67092e+04    1.37664e+03   -4.18732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32708e+03    1.41563e+05    4.70944e+05   -2.77263e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91892e+04   -2.87050e+06    5.67083e+05   -2.30342e+06    6.40078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10849e+02   -2.08116e+02   -1.19112e+01    4.64033e-06


DD  step 64229999  vol min/aver 0.708  load imb.: force  3.3%  pme mesh/force 0.588
           Step           Time
       64230000   128460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92395e+03    2.39866e+04    1.66643e+04    1.38204e+03   -4.29357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03355e+03    1.41099e+05    4.70071e+05   -2.76617e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95355e+04   -2.86864e+06    5.63782e+05   -2.30486e+06    6.40144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09040e+02   -2.07149e+02   -1.21132e+02    4.53061e-06


DD  step 64234999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       64235000   128470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58626e+03    2.36603e+04    1.65088e+04    1.42644e+03   -4.24014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21992e+03    1.41637e+05    4.74000e+05   -2.77387e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96166e+04   -2.87131e+06    5.66777e+05   -2.30453e+06    6.40204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.08302e+02    5.15916e+01    4.57038e-06


DD  step 64239999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       64240000   128480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67755e+03    2.36971e+04    1.63939e+04    1.46787e+03   -4.28543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23538e+03    1.41412e+05    4.73403e+05   -2.76786e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94322e+04   -2.87004e+06    5.63963e+05   -2.30608e+06    6.40274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.07401e+02   -5.11377e+00    4.60578e-06


DD  step 64244999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       64245000   128490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16861e+03    2.38260e+04    1.64828e+04    1.32430e+03   -4.27256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43133e+03    1.41788e+05    4.68935e+05   -2.77182e+04   -3.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93916e+04   -2.86992e+06    5.67135e+05   -2.30278e+06    6.40333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.07995e+02   -3.61179e+01    4.56721e-06


DD  step 64249999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       64250000   128500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40948e+03    2.37769e+04    1.66665e+04    1.43793e+03   -4.28202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20641e+03    1.41653e+05    4.72495e+05   -2.77257e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96127e+04   -2.87222e+06    5.63286e+05   -2.30893e+06    6.40406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08768e+02   -2.08107e+02   -1.11294e+01    4.59000e-06


DD  step 64254999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       64255000   128510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55081e+03    2.40388e+04    1.68208e+04    1.51445e+03   -4.36116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18213e+03    1.41370e+05    4.68566e+05   -2.76788e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94230e+04   -2.87392e+06    5.64150e+05   -2.30977e+06    6.40477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.07405e+02   -1.68000e+02    4.48844e-06


DD  step 64259999  vol min/aver 0.720  load imb.: force  3.7%  pme mesh/force 0.579
           Step           Time
       64260000   128520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67562e+03    2.40868e+04    1.66090e+04    1.43262e+03   -4.14165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16859e+03    1.41088e+05    4.72018e+05   -2.76979e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94840e+04   -2.87048e+06    5.65181e+05   -2.30530e+06    6.40541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.07691e+02   -5.39722e+01    4.65204e-06


DD  step 64264999  vol min/aver 0.728  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       64265000   128530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55478e+03    2.40635e+04    1.65982e+04    1.42511e+03   -4.31102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21980e+03    1.41496e+05    4.73277e+05   -2.77623e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94950e+04   -2.87083e+06    5.66068e+05   -2.30476e+06    6.40609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.08656e+02    2.39727e+01    4.49424e-06


DD  step 64269999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       64270000   128540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40017e+03    2.40502e+04    1.65755e+04    1.49093e+03   -4.30753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28173e+03    1.41365e+05    4.75828e+05   -2.76952e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96747e+04   -2.86857e+06    5.65229e+05   -2.30335e+06    6.40679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.07650e+02    8.18020e+01    4.61808e-06

Writing checkpoint, step 64271600 at Tue Sep 12 15:01:54 2023



DD  step 64274999  vol min/aver 0.694  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       64275000   128550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62734e+03    2.39739e+04    1.65057e+04    1.34878e+03   -4.29200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23399e+03    1.41147e+05    4.70682e+05   -2.76613e+04   -3.52300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96541e+04   -2.86578e+06    5.63456e+05   -2.30233e+06    6.40748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08861e+02   -2.07143e+02   -4.65753e+01    4.67013e-06


DD  step 64279999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       64280000   128560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77268e+03    2.36170e+04    1.66379e+04    1.58232e+03   -4.20048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32560e+03    1.41341e+05    4.74790e+05   -2.77202e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96546e+04   -2.86872e+06    5.65213e+05   -2.30350e+06    6.40816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.08025e+02    8.12052e+01    4.54528e-06


DD  step 64284999  vol min/aver 0.704  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       64285000   128570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35749e+03    2.33653e+04    1.66353e+04    1.41178e+03   -4.35242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28623e+03    1.41379e+05    4.71884e+05   -2.76962e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93753e+04   -2.87071e+06    5.66066e+05   -2.30465e+06    6.40875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.07665e+02   -3.89468e+01    4.64706e-06


DD  step 64289999  vol min/aver 0.690  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       64290000   128580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57577e+03    2.39894e+04    1.64970e+04    1.45432e+03   -4.32557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23196e+03    1.41253e+05    4.70959e+05   -2.77025e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97660e+04   -2.86980e+06    5.65814e+05   -2.30399e+06    6.40946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.07759e+02   -4.39828e+01    4.56570e-06


DD  step 64294999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       64295000   128590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65633e+03    2.43890e+04    1.64374e+04    1.46690e+03   -4.19607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21673e+03    1.41332e+05    4.71519e+05   -2.77585e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95387e+04   -2.86977e+06    5.67790e+05   -2.30198e+06    6.41012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11237e+02   -2.08600e+02    3.79877e+01    4.69019e-06


DD  step 64299999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       64300000   128600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49719e+03    2.39052e+04    1.64418e+04    1.46764e+03   -4.30552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27533e+03    1.41481e+05    4.69269e+05   -2.77471e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95654e+04   -2.87268e+06    5.65472e+05   -2.30721e+06    6.41078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.08428e+02   -5.46889e+01    4.53504e-06


DD  step 64304999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       64305000   128610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67853e+03    2.40305e+04    1.64940e+04    1.35610e+03   -4.23329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19322e+03    1.41008e+05    4.74490e+05   -2.77384e+04   -3.53377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92660e+04   -2.87323e+06    5.65812e+05   -2.30742e+06    6.41145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.08299e+02    9.44948e+00    4.62766e-06


DD  step 64309999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       64310000   128620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30608e+03    2.42411e+04    1.66866e+04    1.47862e+03   -4.25062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20065e+03    1.40648e+05    4.71616e+05   -2.77565e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95144e+04   -2.87085e+06    5.66323e+05   -2.30452e+06    6.41205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.08569e+02   -2.63377e+01    4.56274e-06


DD  step 64314999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       64315000   128630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52579e+03    2.41556e+04    1.66967e+04    1.46053e+03   -4.26283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26078e+03    1.41510e+05    4.72417e+05   -2.77122e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96607e+04   -2.86924e+06    5.65856e+05   -2.30339e+06    6.41281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.07905e+02   -2.27828e+01    4.59070e-06


DD  step 64319999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       64320000   128640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61892e+03    2.36714e+04    1.64252e+04    1.47942e+03   -4.27340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33548e+03    1.41737e+05    4.73796e+05   -2.77156e+04   -3.53216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94572e+04   -2.87163e+06    5.65161e+05   -2.30647e+06    6.41346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.07956e+02    5.47452e+00    4.60203e-06


DD  step 64324999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       64325000   128650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56222e+03    2.42957e+04    1.67824e+04    1.46853e+03   -4.32325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23583e+03    1.41176e+05    4.73859e+05   -2.76839e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95680e+04   -2.86916e+06    5.66168e+05   -2.30299e+06    6.41413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.07481e+02    2.52954e+01    4.65195e-06


DD  step 64329999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       64330000   128660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47995e+03    2.37946e+04    1.63951e+04    1.42685e+03   -4.42031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26295e+03    1.41315e+05    4.76015e+05   -2.77457e+04   -3.53428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93047e+04   -2.87245e+06    5.65077e+05   -2.30737e+06    6.41477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.08407e+02    6.53247e+01    4.82119e-06


DD  step 64334999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       64335000   128670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33623e+03    2.41651e+04    1.65548e+04    1.43107e+03   -4.30108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39057e+03    1.41717e+05    4.74317e+05   -2.77292e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93596e+04   -2.86825e+06    5.66270e+05   -2.30198e+06    6.41544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.08159e+02    7.22507e+01    4.49117e-06


DD  step 64339999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       64340000   128680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55382e+03    2.41971e+04    1.64419e+04    1.44821e+03   -4.19906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20139e+03    1.41998e+05    4.73246e+05   -2.77717e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94723e+04   -2.86941e+06    5.65414e+05   -2.30400e+06    6.41616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.08797e+02    4.87604e+01    4.60528e-06


DD  step 64344999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       64345000   128690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34729e+03    2.36158e+04    1.65752e+04    1.30705e+03   -4.28610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15403e+03    1.41115e+05    4.70524e+05   -2.77637e+04   -3.52905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94261e+04   -2.87304e+06    5.64123e+05   -2.30892e+06    6.41679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.08677e+02   -7.27634e+01    4.63358e-06


DD  step 64349999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       64350000   128700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55397e+03    2.41241e+04    1.66539e+04    1.53312e+03   -4.20316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21125e+03    1.41391e+05    4.70522e+05   -2.76723e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93593e+04   -2.86958e+06    5.65582e+05   -2.30400e+06    6.41743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.07308e+02   -7.44857e+01    4.68348e-06


DD  step 64354999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       64355000   128710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65472e+03    2.42342e+04    1.65768e+04    1.31733e+03   -4.28634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16074e+03    1.41391e+05    4.75091e+05   -2.77081e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94913e+04   -2.86966e+06    5.64856e+05   -2.30481e+06    6.41817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.07843e+02    1.82482e+01    4.62428e-06


DD  step 64359999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       64360000   128720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50336e+03    2.42240e+04    1.64884e+04    1.36481e+03   -4.20918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13410e+03    1.41298e+05    4.72788e+05   -2.77073e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97101e+04   -2.86698e+06    5.60339e+05   -2.30664e+06    6.41886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07153e+02   -2.07831e+02    2.98286e+01    4.73796e-06


DD  step 64364999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       64365000   128730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47853e+03    2.37941e+04    1.67153e+04    1.52609e+03   -4.27288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32307e+03    1.41692e+05    4.72282e+05   -2.77411e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95205e+04   -2.87045e+06    5.64907e+05   -2.30554e+06    6.41952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.08339e+02    1.58092e+01    4.61938e-06


DD  step 64369999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       64370000   128740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42546e+03    2.36197e+04    1.64817e+04    1.34853e+03   -4.19356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16126e+03    1.41675e+05    4.74452e+05   -2.76915e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96303e+04   -2.87214e+06    5.64349e+05   -2.30779e+06    6.42016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09351e+02   -2.07595e+02    3.58775e+01    4.60333e-06


DD  step 64374999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       64375000   128750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68351e+03    2.37707e+04    1.64901e+04    1.53410e+03   -4.28255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30071e+03    1.41620e+05    4.72942e+05   -2.77259e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94098e+04   -2.87267e+06    5.63015e+05   -2.30965e+06    6.42085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08620e+02   -2.08110e+02    6.55255e+00    4.55273e-06


DD  step 64379999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       64380000   128760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49914e+03    2.35545e+04    1.65286e+04    1.43404e+03   -4.33208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17074e+03    1.42158e+05    4.68849e+05   -2.76666e+04   -3.52668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93192e+04   -2.87116e+06    5.65254e+05   -2.30591e+06    6.42145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.07222e+02   -1.40230e+02    4.49419e-06


DD  step 64384999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       64385000   128770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48375e+03    2.36505e+04    1.66493e+04    1.42970e+03   -4.20296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15597e+03    1.41788e+05    4.71261e+05   -2.77318e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94369e+04   -2.87230e+06    5.66096e+05   -2.30620e+06    6.42215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.08199e+02   -5.72203e+01    4.53843e-06


DD  step 64389999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       64390000   128780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45957e+03    2.40145e+04    1.67564e+04    1.42505e+03   -4.36333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21028e+03    1.42048e+05    4.69840e+05   -2.77059e+04   -3.52708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94009e+04   -2.87000e+06    5.64229e+05   -2.30577e+06    6.42282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.07811e+02   -7.01628e+01    4.54576e-06


DD  step 64394999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       64395000   128790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49373e+03    2.41899e+04    1.65258e+04    1.38289e+03   -4.28286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21509e+03    1.42359e+05    4.74621e+05   -2.77201e+04   -3.53315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95591e+04   -2.87080e+06    5.65984e+05   -2.30482e+06    6.42347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.08023e+02    4.14638e+01    4.64497e-06


DD  step 64399999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       64400000   128800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58970e+03    2.39255e+04    1.65501e+04    1.46407e+03   -4.21053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28130e+03    1.41879e+05    4.74302e+05   -2.77169e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95925e+04   -2.87101e+06    5.66488e+05   -2.30453e+06    6.42414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.07976e+02    5.44409e+01    4.60831e-06

Writing checkpoint, step 64401050 at Tue Sep 12 15:16:54 2023



DD  step 64404999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       64405000   128810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81871e+03    2.37503e+04    1.64731e+04    1.50903e+03   -4.24836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20158e+03    1.41650e+05    4.71862e+05   -2.77399e+04   -3.53366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95651e+04   -2.87482e+06    5.65886e+05   -2.30893e+06    6.42478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.08321e+02   -7.61795e+01    4.53042e-06


DD  step 64409999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       64410000   128820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58264e+03    2.35944e+04    1.66619e+04    1.37860e+03   -4.32500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27185e+03    1.41855e+05    4.70390e+05   -2.77279e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92620e+04   -2.87145e+06    5.63043e+05   -2.30840e+06    6.42548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08635e+02   -2.08141e+02   -6.79176e+01    4.52934e-06


DD  step 64414999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       64415000   128830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21675e+03    2.37346e+04    1.65601e+04    1.45164e+03   -4.26347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27831e+03    1.41976e+05    4.72467e+05   -2.77668e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95479e+04   -2.87238e+06    5.65944e+05   -2.30644e+06    6.42611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.08724e+02    1.46789e+01    4.54315e-06


DD  step 64419999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       64420000   128840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45075e+03    2.45021e+04    1.67163e+04    1.42189e+03   -4.19358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13127e+03    1.41435e+05    4.72442e+05   -2.77059e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95345e+04   -2.87178e+06    5.67855e+05   -2.30393e+06    6.42680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11272e+02   -2.07811e+02   -1.58476e+01    4.71737e-06


DD  step 64424999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       64425000   128850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30873e+03    2.36924e+04    1.67324e+04    1.41312e+03   -4.29032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26566e+03    1.42045e+05    4.72312e+05   -2.76605e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93442e+04   -2.87227e+06    5.67397e+05   -2.30487e+06    6.42743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11022e+02   -2.07132e+02   -5.20211e+01    4.70641e-06


DD  step 64429999  vol min/aver 0.713  load imb.: force  4.3%  pme mesh/force 0.574
           Step           Time
       64430000   128860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30428e+03    2.38221e+04    1.66829e+04    1.52419e+03   -4.19237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23687e+03    1.41777e+05    4.75714e+05   -2.77014e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96458e+04   -2.86883e+06    5.65053e+05   -2.30378e+06    6.42810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.07743e+02    1.13561e+02    4.65673e-06


DD  step 64434999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       64435000   128870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59754e+03    2.42601e+04    1.67063e+04    1.49589e+03   -4.34714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16102e+03    1.42067e+05    4.71122e+05   -2.77276e+04   -3.52523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96458e+04   -2.86624e+06    5.66560e+05   -2.29968e+06    6.42880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.08136e+02   -3.81903e+01    4.57302e-06


DD  step 64439999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       64440000   128880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54303e+03    2.41274e+04    1.66431e+04    1.40753e+03   -4.26933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24352e+03    1.41963e+05    4.74939e+05   -2.77609e+04   -3.53279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96055e+04   -2.87034e+06    5.67656e+05   -2.30269e+06    6.42945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.08636e+02    6.98776e+01    4.70114e-06


DD  step 64444999  vol min/aver 0.730  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       64445000   128890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49425e+03    2.35806e+04    1.64890e+04    1.43103e+03   -4.16506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34503e+03    1.41887e+05    4.72127e+05   -2.77022e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93582e+04   -2.86990e+06    5.65530e+05   -2.30437e+06    6.43010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.07755e+02    1.87227e+01    4.62219e-06


DD  step 64449999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       64450000   128900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35130e+03    2.40099e+04    1.66059e+04    1.37655e+03   -4.38052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21269e+03    1.41668e+05    4.70961e+05   -2.77059e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.87067e+06    5.65480e+05   -2.30519e+06    6.43074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.07811e+02   -4.46043e+01    4.71212e-06


DD  step 64454999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       64455000   128910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43589e+03    2.42536e+04    1.65408e+04    1.40356e+03   -4.23079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20521e+03    1.41612e+05    4.74545e+05   -2.77191e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94864e+04   -2.87123e+06    5.65589e+05   -2.30564e+06    6.43143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.08008e+02   -5.45959e-01    4.60254e-06


DD  step 64459999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       64460000   128920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36073e+03    2.40003e+04    1.67238e+04    1.42349e+03   -4.30621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25684e+03    1.41474e+05    4.71384e+05   -2.76704e+04   -3.52819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96214e+04   -2.86992e+06    5.64476e+05   -2.30544e+06    6.43207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.07279e+02   -3.65179e+01    4.48950e-06


DD  step 64464999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       64465000   128930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43700e+03    2.36025e+04    1.66876e+04    1.47287e+03   -4.30666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37815e+03    1.41894e+05    4.73963e+05   -2.77203e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92572e+04   -2.87009e+06    5.65352e+05   -2.30474e+06    6.43271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.08026e+02    4.31223e+01    4.50773e-06


DD  step 64469999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       64470000   128940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57432e+03    2.38997e+04    1.67996e+04    1.48913e+03   -4.39785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37682e+03    1.41554e+05    4.70816e+05   -2.77229e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94016e+04   -2.87043e+06    5.65214e+05   -2.30521e+06    6.43341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.08066e+02   -6.42106e+01    4.68450e-06


DD  step 64474999  vol min/aver 0.704  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       64475000   128950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46074e+03    2.40321e+04    1.67324e+04    1.52990e+03   -4.31178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31227e+03    1.41790e+05    4.72957e+05   -2.77246e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97204e+04   -2.86756e+06    5.66836e+05   -2.30073e+06    6.43407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.08092e+02    5.06630e+01    4.49289e-06


DD  step 64479999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       64480000   128960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35390e+03    2.38216e+04    1.66770e+04    1.39908e+03   -4.15515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26406e+03    1.42605e+05    4.74080e+05   -2.77362e+04   -3.53569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94282e+04   -2.87395e+06    5.65747e+05   -2.30820e+06    6.43471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.08265e+02    4.23752e+01    4.56556e-06


DD  step 64484999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       64485000   128970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57836e+03    2.43191e+04    1.67270e+04    1.39192e+03   -4.30346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28896e+03    1.41456e+05    4.73226e+05   -2.76499e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96959e+04   -2.86778e+06    5.67613e+05   -2.30017e+06    6.43539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11140e+02   -2.06973e+02   -6.73344e+00    4.58857e-06


DD  step 64489999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       64490000   128980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55183e+03    2.37260e+04    1.66334e+04    1.41695e+03   -4.27839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27829e+03    1.41341e+05    4.72678e+05   -2.76979e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95831e+04   -2.86884e+06    5.63156e+05   -2.30569e+06    6.43608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08697e+02   -2.07690e+02    5.50273e+01    4.62948e-06


DD  step 64494999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       64495000   128990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47338e+03    2.40256e+04    1.65559e+04    1.44733e+03   -4.19994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31998e+03    1.41846e+05    4.72392e+05   -2.77287e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94802e+04   -2.86812e+06    5.66729e+05   -2.30139e+06    6.43676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.08152e+02    3.25262e+01    4.69256e-06


DD  step 64499999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       64500000   129000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53877e+03    2.42590e+04    1.65003e+04    1.53202e+03   -4.20290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28996e+03    1.41946e+05    4.72834e+05   -2.77287e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93382e+04   -2.86851e+06    5.65766e+05   -2.30275e+06    6.43743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.08152e+02    3.21626e+01    4.50079e-06


DD  step 64504999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       64505000   129010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61404e+03    2.40264e+04    1.66121e+04    1.40841e+03   -4.30480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32491e+03    1.41745e+05    4.69784e+05   -2.76981e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96713e+04   -2.86868e+06    5.64671e+05   -2.30401e+06    6.43808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.07694e+02   -9.53436e+01    4.63814e-06


DD  step 64509999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       64510000   129020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35999e+03    2.35091e+04    1.66049e+04    1.34843e+03   -4.27291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34738e+03    1.41805e+05    4.75343e+05   -2.77573e+04   -3.53569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94958e+04   -2.87391e+06    5.65398e+05   -2.30851e+06    6.43875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.08581e+02    6.62734e+01    4.67669e-06


DD  step 64514999  vol min/aver 0.714  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       64515000   129030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47148e+03    2.43791e+04    1.66016e+04    1.49269e+03   -4.18313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33512e+03    1.41218e+05    4.72828e+05   -2.77274e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93421e+04   -2.86942e+06    5.65554e+05   -2.30386e+06    6.43941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.08133e+02    1.99558e+01    4.61496e-06


DD  step 64519999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       64520000   129040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53167e+03    2.39157e+04    1.66171e+04    1.39682e+03   -4.11571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20937e+03    1.41592e+05    4.76795e+05   -2.77411e+04   -3.53618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94003e+04   -2.87258e+06    5.65241e+05   -2.30734e+06    6.44008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.08338e+02    8.53880e+01    4.63761e-06


DD  step 64524999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       64525000   129050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66537e+03    2.37715e+04    1.67060e+04    1.52387e+03   -4.43790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32223e+03    1.41556e+05    4.69607e+05   -2.77056e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94138e+04   -2.87194e+06    5.66064e+05   -2.30587e+06    6.44072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.07806e+02   -1.02092e+02    4.69659e-06


DD  step 64529999  vol min/aver 0.702  load imb.: force  1.8%  pme mesh/force 0.565
           Step           Time
       64530000   129060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41527e+03    2.39182e+04    1.66104e+04    1.38096e+03   -4.23523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24449e+03    1.41516e+05    4.71950e+05   -2.77119e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94264e+04   -2.86876e+06    5.64810e+05   -2.30395e+06    6.44140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.07901e+02   -6.91692e+00    4.63545e-06

Writing checkpoint, step 64530700 at Tue Sep 12 15:31:54 2023



DD  step 64534999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       64535000   129070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67013e+03    2.33787e+04    1.66615e+04    1.50780e+03   -4.28292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24528e+03    1.41997e+05    4.75275e+05   -2.77539e+04   -3.53597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95843e+04   -2.87368e+06    5.64468e+05   -2.30922e+06    6.44206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.08530e+02    6.02776e+01    4.73417e-06


DD  step 64539999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.576
           Step           Time
       64540000   129080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42315e+03    2.41645e+04    1.63104e+04    1.34751e+03   -4.19012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38026e+03    1.41577e+05    4.73322e+05   -2.76735e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96941e+04   -2.86830e+06    5.63437e+05   -2.30486e+06    6.44276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08851e+02   -2.07326e+02    1.73604e+01    4.61414e-06


DD  step 64544999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       64545000   129090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36874e+03    2.44366e+04    1.66026e+04    1.36321e+03   -4.11945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36532e+03    1.41378e+05    4.71315e+05   -2.76737e+04   -3.52625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95988e+04   -2.86762e+06    5.67324e+05   -2.30029e+06    6.44340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10982e+02   -2.07328e+02   -1.61309e+01    4.55198e-06


DD  step 64549999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       64550000   129100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62102e+03    2.37094e+04    1.65294e+04    1.44640e+03   -4.05547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23968e+03    1.42006e+05    4.72096e+05   -2.76685e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94458e+04   -2.86917e+06    5.66615e+05   -2.30256e+06    6.44405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.07251e+02   -1.35529e+01    4.63720e-06


DD  step 64554999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       64555000   129110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71595e+03    2.39395e+04    1.67197e+04    1.38455e+03   -4.26858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27287e+03    1.41070e+05    4.72564e+05   -2.76892e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94673e+04   -2.87202e+06    5.65646e+05   -2.30638e+06    6.44475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.07560e+02   -2.58045e+01    4.58473e-06


DD  step 64559999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       64560000   129120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61500e+03    2.39217e+04    1.66312e+04    1.45443e+03   -4.12375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37162e+03    1.41444e+05    4.67786e+05   -2.77730e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95697e+04   -2.87180e+06    5.64854e+05   -2.30695e+06    6.44538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.08817e+02   -6.24787e+01    4.64223e-06


DD  step 64564999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       64565000   129130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55343e+03    2.42358e+04    1.67362e+04    1.48194e+03   -4.37757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35891e+03    1.41397e+05    4.74289e+05   -2.76423e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93988e+04   -2.86728e+06    5.67171e+05   -2.30011e+06    6.44601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10898e+02   -2.06858e+02   -2.84761e+00    4.68394e-06


DD  step 64569999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       64570000   129140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47638e+03    2.39990e+04    1.66337e+04    1.34765e+03   -4.37744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27303e+03    1.41790e+05    4.71522e+05   -2.77311e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.87011e+06    5.66049e+05   -2.30406e+06    6.44668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.08188e+02    2.75701e+01    4.58673e-06


DD  step 64574999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       64575000   129150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73940e+03    2.38871e+04    1.65945e+04    1.39433e+03   -4.18532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13623e+03    1.42083e+05    4.70203e+05   -2.77094e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94698e+04   -2.87030e+06    5.66009e+05   -2.30429e+06    6.44734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.07863e+02   -1.11938e+02    4.55387e-06


DD  step 64579999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       64580000   129160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49087e+03    2.37379e+04    1.68824e+04    1.44767e+03   -4.13381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38862e+03    1.41337e+05    4.72957e+05   -2.76932e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.87221e+06    5.62608e+05   -2.30960e+06    6.44808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08397e+02   -2.07621e+02   -4.21212e+01    4.53026e-06


DD  step 64584999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       64585000   129170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64497e+03    2.35380e+04    1.66361e+04    1.43130e+03   -4.24018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39138e+03    1.41490e+05    4.76157e+05   -2.77615e+04   -3.53639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93277e+04   -2.87378e+06    5.66687e+05   -2.30709e+06    6.44866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10632e+02   -2.08644e+02    3.78634e+01    4.60213e-06


DD  step 64589999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       64590000   129180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41488e+03    2.37269e+04    1.67799e+04    1.36329e+03   -4.24304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28031e+03    1.41454e+05    4.74391e+05   -2.77174e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97262e+04   -2.86943e+06    5.65801e+05   -2.30363e+06    6.44928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.07983e+02    5.93172e+01    4.53336e-06


DD  step 64594999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       64595000   129190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74310e+03    2.40644e+04    1.66467e+04    1.45689e+03   -4.25385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20133e+03    1.41231e+05    4.73695e+05   -2.77103e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97431e+04   -2.86779e+06    5.65928e+05   -2.30186e+06    6.45000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.07877e+02    2.56110e+01    4.68534e-06


DD  step 64599999  vol min/aver 0.695  load imb.: force  3.6%  pme mesh/force 0.565
           Step           Time
       64600000   129200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57804e+03    2.41528e+04    1.67506e+04    1.52251e+03   -4.25714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29658e+03    1.41418e+05    4.71305e+05   -2.76874e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93562e+04   -2.87027e+06    5.67233e+05   -2.30303e+06    6.45061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10932e+02   -2.07533e+02   -4.27060e+01    4.56166e-06


DD  step 64604999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       64605000   129210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42872e+03    2.41228e+04    1.65469e+04    1.41480e+03   -4.31685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16527e+03    1.41254e+05    4.73624e+05   -2.76845e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93629e+04   -2.87116e+06    5.65285e+05   -2.30588e+06    6.45130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.07490e+02   -2.13304e+01    4.56276e-06


DD  step 64609999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       64610000   129220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59881e+03    2.39179e+04    1.66780e+04    1.36652e+03   -4.20716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24782e+03    1.41382e+05    4.74167e+05   -2.77407e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93761e+04   -2.87061e+06    5.63562e+05   -2.30705e+06    6.45196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08920e+02   -2.08332e+02    6.91263e+01    4.54588e-06


DD  step 64614999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       64615000   129230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81649e+03    2.41022e+04    1.67657e+04    1.39931e+03   -4.33766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21781e+03    1.41125e+05    4.72859e+05   -2.77070e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95694e+04   -2.87068e+06    5.64713e+05   -2.30596e+06    6.45267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09550e+02   -2.07827e+02   -1.04279e+01    4.52914e-06


DD  step 64619999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       64620000   129240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81041e+03    2.35221e+04    1.66317e+04    1.39940e+03   -4.17390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26218e+03    1.41703e+05    4.72757e+05   -2.77266e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93508e+04   -2.87261e+06    5.64128e+05   -2.30848e+06    6.45334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09229e+02   -2.08120e+02   -7.83603e+00    4.48813e-06


DD  step 64624999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       64625000   129250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44922e+03    2.37512e+04    1.66568e+04    1.47575e+03   -4.19045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27066e+03    1.41418e+05    4.72647e+05   -2.77443e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95812e+04   -2.87036e+06    5.63588e+05   -2.30677e+06    6.45396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08934e+02   -2.08386e+02    5.54911e+01    4.57579e-06


DD  step 64629999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       64630000   129260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56787e+03    2.39355e+04    1.66548e+04    1.42069e+03   -4.21451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24956e+03    1.41654e+05    4.72169e+05   -2.77034e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93297e+04   -2.86968e+06    5.64869e+05   -2.30481e+06    6.45463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.07774e+02    2.52101e+00    4.54934e-06


DD  step 64634999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       64635000   129270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34107e+03    2.38233e+04    1.66126e+04    1.31237e+03   -4.24029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29104e+03    1.42129e+05    4.78311e+05   -2.77275e+04   -3.54029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94080e+04   -2.87503e+06    5.65476e+05   -2.30956e+06    6.45533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.08134e+02    9.54606e+01    4.45067e-06


DD  step 64639999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.562
           Step           Time
       64640000   129280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29610e+03    2.42749e+04    1.66204e+04    1.37038e+03   -4.12911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29601e+03    1.41298e+05    4.70605e+05   -2.76913e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94722e+04   -2.86852e+06    5.66125e+05   -2.30240e+06    6.45598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07591e+02    1.66164e+01    4.73411e-06


DD  step 64644999  vol min/aver 0.721  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       64645000   129290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36091e+03    2.40728e+04    1.65954e+04    1.53167e+03   -4.28185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33710e+03    1.41423e+05    4.72089e+05   -2.77213e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93285e+04   -2.87088e+06    5.66132e+05   -2.30475e+06    6.45661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.08042e+02    3.97090e+01    4.71286e-06


DD  step 64649999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       64650000   129300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52330e+03    2.37686e+04    1.65062e+04    1.36415e+03   -4.27067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26436e+03    1.41281e+05    4.69450e+05   -2.76958e+04   -3.52453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95111e+04   -2.86883e+06    5.65068e+05   -2.30376e+06    6.45725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.07659e+02   -6.15227e+01    4.63732e-06


DD  step 64654999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       64655000   129310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47725e+03    2.44519e+04    1.67185e+04    1.38555e+03   -4.29296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27237e+03    1.41301e+05    4.75944e+05   -2.77491e+04   -3.53367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93180e+04   -2.87084e+06    5.68030e+05   -2.30281e+06    6.45799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11368e+02   -2.08459e+02    1.39567e+02    4.61678e-06


DD  step 64659999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.577
           Step           Time
       64660000   129320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70751e+03    2.40020e+04    1.66763e+04    1.42587e+03   -4.22677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29773e+03    1.41540e+05    4.72466e+05   -2.76698e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94751e+04   -2.86873e+06    5.66371e+05   -2.30235e+06    6.45863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.07270e+02    8.55933e+00    4.58208e-06

Writing checkpoint, step 64660450 at Tue Sep 12 15:46:54 2023



DD  step 64664999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       64665000   129330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43538e+03    2.38255e+04    1.65733e+04    1.29933e+03   -4.28233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25717e+03    1.41739e+05    4.72642e+05   -2.77172e+04   -3.53366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.87445e+06    5.67016e+05   -2.30743e+06    6.45925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10813e+02   -2.07980e+02   -2.20062e+01    4.65671e-06


DD  step 64669999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       64670000   129340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24503e+03    2.38049e+04    1.67313e+04    1.41015e+03   -4.34378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40683e+03    1.42265e+05    4.72912e+05   -2.77425e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.87047e+06    5.62113e+05   -2.30836e+06    6.46000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08125e+02   -2.08359e+02    3.36738e+01    4.46931e-06


DD  step 64674999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       64675000   129350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59344e+03    2.36328e+04    1.68488e+04    1.49385e+03   -4.38320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14042e+03    1.41837e+05    4.73135e+05   -2.77078e+04   -3.53425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95572e+04   -2.87410e+06    5.66468e+05   -2.30764e+06    6.46062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.07839e+02    1.36200e+00    4.62212e-06


DD  step 64679999  vol min/aver 0.664  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       64680000   129360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86686e+03    2.44342e+04    1.66171e+04    1.40914e+03   -4.29447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22069e+03    1.41270e+05    4.69032e+05   -2.76723e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95600e+04   -2.86798e+06    5.66512e+05   -2.30147e+06    6.46130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.07308e+02   -1.26372e+02    4.70100e-06


DD  step 64684999  vol min/aver 0.673  load imb.: force  1.7%  pme mesh/force 0.561
           Step           Time
       64685000   129370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63828e+03    2.35549e+04    1.65928e+04    1.44845e+03   -4.28679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31137e+03    1.41779e+05    4.71516e+05   -2.77128e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94426e+04   -2.87137e+06    5.66250e+05   -2.30512e+06    6.46198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.07913e+02   -2.66033e+01    4.51903e-06


DD  step 64689999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       64690000   129380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47283e+03    2.39004e+04    1.67734e+04    1.43340e+03   -4.29634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29889e+03    1.41836e+05    4.73042e+05   -2.77316e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94628e+04   -2.86998e+06    5.65072e+05   -2.30491e+06    6.46267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.08196e+02    4.46974e+01    4.76411e-06


DD  step 64694999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.594
           Step           Time
       64695000   129390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11676e+03    2.40854e+04    1.66498e+04    1.42197e+03   -4.32790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31623e+03    1.41058e+05    4.72729e+05   -2.77061e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94303e+04   -2.87244e+06    5.64768e+05   -2.30767e+06    6.46334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.07814e+02   -6.25281e+00    4.68011e-06


DD  step 64699999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       64700000   129400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55673e+03    2.38667e+04    1.66636e+04    1.44781e+03   -4.29733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40449e+03    1.41449e+05    4.74196e+05   -2.76664e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95907e+04   -2.87168e+06    5.65390e+05   -2.30629e+06    6.46403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.07219e+02    3.65790e+00    4.41918e-06


DD  step 64704999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       64705000   129410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25709e+03    2.42611e+04    1.67862e+04    1.46412e+03   -4.29313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20841e+03    1.41706e+05    4.70861e+05   -2.77110e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95050e+04   -2.87028e+06    5.65561e+05   -2.30472e+06    6.46464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.07888e+02   -5.97808e+01    4.58397e-06


DD  step 64709999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       64710000   129420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31649e+03    2.42369e+04    1.67410e+04    1.36206e+03   -4.21206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22843e+03    1.41595e+05    4.71762e+05   -2.77426e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93353e+04   -2.87014e+06    5.64283e+05   -2.30585e+06    6.46530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09314e+02   -2.08360e+02    1.38747e+01    4.54277e-06


DD  step 64714999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       64715000   129430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31713e+03    2.41941e+04    1.65758e+04    1.40601e+03   -4.17283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31986e+03    1.40953e+05    4.68553e+05   -2.76930e+04   -3.52339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.86859e+06    5.66070e+05   -2.30252e+06    6.46594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.07618e+02   -7.32299e+01    4.56371e-06


DD  step 64719999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       64720000   129440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34047e+03    2.38957e+04    1.65075e+04    1.38460e+03   -4.37097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48106e+03    1.41377e+05    4.75607e+05   -2.77225e+04   -3.53235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93340e+04   -2.87051e+06    5.64402e+05   -2.30611e+06    6.46662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.08060e+02    1.20644e+02    4.64419e-06


DD  step 64724999  vol min/aver 0.697  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       64725000   129450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37391e+03    2.39200e+04    1.67206e+04    1.47682e+03   -4.26404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47762e+03    1.41562e+05    4.70143e+05   -2.76754e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94468e+04   -2.86816e+06    5.65575e+05   -2.30258e+06    6.46729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.07354e+02   -1.18704e+01    4.57508e-06


DD  step 64729999  vol min/aver 0.703  load imb.: force  3.6%  pme mesh/force 0.565
           Step           Time
       64730000   129460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71773e+03    2.38034e+04    1.66589e+04    1.50647e+03   -4.25926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31771e+03    1.41435e+05    4.72098e+05   -2.77177e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96647e+04   -2.87124e+06    5.66672e+05   -2.30457e+06    6.46799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.07988e+02   -3.88153e+00    4.65772e-06


DD  step 64734999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       64735000   129470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40327e+03    2.41191e+04    1.66652e+04    1.48847e+03   -4.19103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29164e+03    1.41717e+05    4.69676e+05   -2.77562e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94147e+04   -2.87190e+06    5.64327e+05   -2.30757e+06    6.46863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.08565e+02   -5.66271e+01    4.67226e-06


DD  step 64739999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       64740000   129480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38699e+03    2.36456e+04    1.66115e+04    1.35219e+03   -4.23240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35402e+03    1.41765e+05    4.70689e+05   -2.76888e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93037e+04   -2.86964e+06    5.65057e+05   -2.30459e+06    6.46930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.07555e+02    1.16201e+01    4.59136e-06


DD  step 64744999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       64745000   129490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58996e+03    2.38475e+04    1.65722e+04    1.32465e+03   -4.16509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47393e+03    1.41381e+05    4.70676e+05   -2.76702e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96874e+04   -2.87211e+06    5.65753e+05   -2.30636e+06    6.46997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.07276e+02   -7.38618e+01    4.68023e-06


DD  step 64749999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       64750000   129500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40463e+03    2.39833e+04    1.65536e+04    1.47682e+03   -4.22869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24835e+03    1.41535e+05    4.70937e+05   -2.76995e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96097e+04   -2.86864e+06    5.66384e+05   -2.30225e+06    6.47059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10466e+02   -2.07714e+02   -4.43027e+01    4.74900e-06


DD  step 64754999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       64755000   129510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49758e+03    2.42078e+04    1.65865e+04    1.39349e+03   -4.07595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12632e+03    1.41809e+05    4.72361e+05   -2.76651e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.86630e+06    5.66900e+05   -2.29940e+06    6.47127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.07199e+02    1.60153e+00    4.62336e-06


DD  step 64759999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       64760000   129520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51003e+03    2.42240e+04    1.64205e+04    1.42210e+03   -4.05949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28253e+03    1.41480e+05    4.71309e+05   -2.76645e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93962e+04   -2.86856e+06    5.65717e+05   -2.30285e+06    6.47193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.07191e+02   -1.29050e+01    4.47997e-06


DD  step 64764999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       64765000   129530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34982e+03    2.40451e+04    1.64394e+04    1.39333e+03   -4.19215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26388e+03    1.41348e+05    4.71245e+05   -2.77409e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95006e+04   -2.86942e+06    5.64634e+05   -2.30478e+06    6.47260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.08335e+02   -8.51341e+00    4.56250e-06


DD  step 64769999  vol min/aver 0.720  load imb.: force  4.3%  pme mesh/force 0.596
           Step           Time
       64770000   129540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77460e+03    2.44481e+04    1.67564e+04    1.45418e+03   -4.22632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32161e+03    1.41469e+05    4.70533e+05   -2.77060e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94562e+04   -2.86710e+06    5.67656e+05   -2.29944e+06    6.47326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.07812e+02   -2.31745e+01    4.54432e-06


DD  step 64774999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       64775000   129550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57499e+03    2.38599e+04    1.64428e+04    1.44566e+03   -4.16964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36774e+03    1.42079e+05    4.75503e+05   -2.76974e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94573e+04   -2.86915e+06    5.65052e+05   -2.30409e+06    6.47392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.07683e+02    6.79389e+01    4.62730e-06


DD  step 64779999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       64780000   129560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60902e+03    2.32785e+04    1.66062e+04    1.47942e+03   -4.12851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28320e+03    1.41609e+05    4.73091e+05   -2.77915e+04   -3.53381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92490e+04   -2.87452e+06    5.64503e+05   -2.31002e+06    6.47459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.09096e+02    1.98206e+01    4.58350e-06


DD  step 64784999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       64785000   129570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35006e+03    2.40592e+04    1.66369e+04    1.49543e+03   -4.24364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22106e+03    1.41578e+05    4.72480e+05   -2.77262e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93903e+04   -2.87018e+06    5.66280e+05   -2.30390e+06    6.47524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10409e+02   -2.08114e+02    2.86230e+01    4.58289e-06


DD  step 64789999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       64790000   129580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42604e+03    2.39354e+04    1.65638e+04    1.46675e+03   -4.16171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32475e+03    1.42074e+05    4.71579e+05   -2.77406e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96031e+04   -2.86960e+06    5.65637e+05   -2.30396e+06    6.47593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.08330e+02    4.10916e+00    4.62009e-06

Writing checkpoint, step 64790050 at Tue Sep 12 16:01:54 2023



DD  step 64794999  vol min/aver 0.711  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       64795000   129590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52922e+03    2.39785e+04    1.67805e+04    1.56989e+03   -4.16872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07323e+03    1.41684e+05    4.72960e+05   -2.77595e+04   -3.53350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95845e+04   -2.87327e+06    5.65433e+05   -2.30784e+06    6.47662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.08614e+02   -2.32635e+01    4.41131e-06


DD  step 64799999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       64800000   129600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58128e+03    2.40036e+04    1.66390e+04    1.50249e+03   -4.13816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19494e+03    1.41984e+05    4.74326e+05   -2.77277e+04   -3.53322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87148e+06    5.65534e+05   -2.30594e+06    6.47729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.08138e+02    5.86623e+01    4.56313e-06


DD  step 64804999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       64805000   129610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29526e+03    2.38371e+04    1.68294e+04    1.44560e+03   -4.25598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26667e+03    1.41753e+05    4.72178e+05   -2.76742e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95022e+04   -2.87038e+06    5.65758e+05   -2.30462e+06    6.47793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.07335e+02    9.85889e+00    4.58172e-06


DD  step 64809999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       64810000   129620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46610e+03    2.37989e+04    1.66190e+04    1.48455e+03   -4.33509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20935e+03    1.41943e+05    4.72922e+05   -2.77149e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95215e+04   -2.87181e+06    5.62182e+05   -2.30963e+06    6.47859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08163e+02   -2.07945e+02    9.02818e+00    4.56307e-06


DD  step 64814999  vol min/aver 0.706  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       64815000   129630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46991e+03    2.37082e+04    1.66424e+04    1.42053e+03   -4.26708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31023e+03    1.41698e+05    4.69062e+05   -2.77119e+04   -3.52154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97165e+04   -2.86549e+06    5.64387e+05   -2.30110e+06    6.47923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09372e+02   -2.07901e+02   -3.26064e+01    4.56042e-06


DD  step 64819999  vol min/aver 0.724  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       64820000   129640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43052e+03    2.39712e+04    1.66017e+04    1.41519e+03   -4.24243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23347e+03    1.41431e+05    4.73210e+05   -2.77191e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96185e+04   -2.87256e+06    5.64793e+05   -2.30776e+06    6.47994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.08008e+02    1.12527e+01    4.53007e-06


DD  step 64824999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       64825000   129650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34392e+03    2.36829e+04    1.66809e+04    1.48333e+03   -4.39078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18535e+03    1.41773e+05    4.72666e+05   -2.76577e+04   -3.53015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95627e+04   -2.87082e+06    5.63798e+05   -2.30702e+06    6.48057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09049e+02   -2.07090e+02   -8.37925e+01    4.52750e-06


DD  step 64829999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       64830000   129660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57378e+03    2.39940e+04    1.66672e+04    1.35672e+03   -4.27085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21769e+03    1.41952e+05    4.72773e+05   -2.77028e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96197e+04   -2.87105e+06    5.65150e+05   -2.30590e+06    6.48129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.07765e+02   -1.01655e+01    4.48157e-06


DD  step 64834999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       64835000   129670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62154e+03    2.41066e+04    1.65781e+04    1.43654e+03   -4.18783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14666e+03    1.41407e+05    4.73261e+05   -2.76821e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96673e+04   -2.87134e+06    5.65502e+05   -2.30584e+06    6.48195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.07454e+02   -2.99332e+01    4.50502e-06


DD  step 64839999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       64840000   129680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51909e+03    2.39217e+04    1.64466e+04    1.35534e+03   -4.21875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19604e+03    1.41682e+05    4.73925e+05   -2.77144e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93799e+04   -2.87244e+06    5.65991e+05   -2.30644e+06    6.48257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.07938e+02   -7.17230e+00    4.45920e-06


DD  step 64844999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       64845000   129690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38234e+03    2.38196e+04    1.64985e+04    1.39304e+03   -4.24880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36792e+03    1.42123e+05    4.73197e+05   -2.77456e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95168e+04   -2.87218e+06    5.64638e+05   -2.30754e+06    6.48329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09509e+02   -2.08405e+02    3.13326e+01    4.55694e-06


DD  step 64849999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       64850000   129700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61106e+03    2.40546e+04    1.65554e+04    1.32994e+03   -4.33050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25231e+03    1.41335e+05    4.69512e+05   -2.77367e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94291e+04   -2.86955e+06    5.65243e+05   -2.30430e+06    6.48396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.08272e+02   -6.65167e+01    4.49771e-06


DD  step 64854999  vol min/aver 0.725  load imb.: force  4.1%  pme mesh/force 0.579
           Step           Time
       64855000   129710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53118e+03    2.41933e+04    1.65581e+04    1.50976e+03   -4.25730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21931e+03    1.41369e+05    4.73897e+05   -2.78009e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95689e+04   -2.87144e+06    5.65078e+05   -2.30636e+06    6.48465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.09236e+02    5.08936e+01    4.68753e-06


DD  step 64859999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       64860000   129720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38745e+03    2.38944e+04    1.67570e+04    1.36518e+03   -4.22935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14749e+03    1.41280e+05    4.73404e+05   -2.77022e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95374e+04   -2.87252e+06    5.66008e+05   -2.30651e+06    6.48527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.07755e+02   -6.30095e+00    4.51484e-06


DD  step 64864999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       64865000   129730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28091e+03    2.38122e+04    1.65336e+04    1.44629e+03   -4.19897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28239e+03    1.41473e+05    4.67920e+05   -2.76512e+04   -3.52104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96053e+04   -2.86654e+06    5.64686e+05   -2.30185e+06    6.48597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.06992e+02   -1.01413e+02    4.60916e-06


DD  step 64869999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       64870000   129740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22390e+03    2.36189e+04    1.67356e+04    1.45034e+03   -4.23100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25490e+03    1.41859e+05    4.72984e+05   -2.77639e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92609e+04   -2.87338e+06    5.65858e+05   -2.30752e+06    6.48663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.08681e+02    8.62262e+00    4.53466e-06


DD  step 64874999  vol min/aver 0.696  load imb.: force 15.2%  pme mesh/force 0.702
           Step           Time
       64875000   129750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35032e+03    2.42834e+04    1.66010e+04    1.40498e+03   -4.26108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22564e+03    1.41278e+05    4.73386e+05   -2.77198e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95968e+04   -2.87095e+06    5.66780e+05   -2.30417e+06    6.48735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.08018e+02    1.86287e+01    4.60918e-06


DD  step 64879999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       64880000   129760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59759e+03    2.35687e+04    1.65808e+04    1.42718e+03   -4.28160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28370e+03    1.42073e+05    4.73344e+05   -2.77113e+04   -3.53385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94865e+04   -2.87348e+06    5.65351e+05   -2.30813e+06    6.48799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.07891e+02   -6.56970e+00    4.72485e-06


DD  step 64884999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       64885000   129770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34406e+03    2.38766e+04    1.66383e+04    1.49303e+03   -4.23621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26462e+03    1.41676e+05    4.77147e+05   -2.77571e+04   -3.53425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97151e+04   -2.87009e+06    5.65458e+05   -2.30463e+06    6.48867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.08578e+02    1.53018e+02    4.67792e-06


DD  step 64889999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       64890000   129780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15936e+03    2.41538e+04    1.66717e+04    1.45184e+03   -4.26169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38720e+03    1.42250e+05    4.71922e+05   -2.77061e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93867e+04   -2.86946e+06    5.64215e+05   -2.30525e+06    6.48935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.07813e+02    5.84364e+00    4.57021e-06


DD  step 64894999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       64895000   129790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48368e+03    2.39054e+04    1.66515e+04    1.40367e+03   -4.17477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21055e+03    1.41716e+05    4.73589e+05   -2.77044e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93479e+04   -2.87133e+06    5.64583e+05   -2.30675e+06    6.49002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.07788e+02    6.86896e+00    4.52814e-06


DD  step 64899999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       64900000   129800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32390e+03    2.38239e+04    1.64868e+04    1.47010e+03   -4.24435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19737e+03    1.41688e+05    4.69986e+05   -2.76966e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92985e+04   -2.87172e+06    5.64617e+05   -2.30710e+06    6.49066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.07671e+02   -7.01336e+01    4.50966e-06


DD  step 64904999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       64905000   129810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23657e+03    2.40735e+04    1.66547e+04    1.49305e+03   -4.24750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30133e+03    1.41723e+05    4.71837e+05   -2.77094e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96349e+04   -2.87105e+06    5.63720e+05   -2.30733e+06    6.49133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09006e+02   -2.07864e+02    2.45820e+01    4.54200e-06


DD  step 64909999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       64910000   129820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62830e+03    2.41990e+04    1.67350e+04    1.40317e+03   -4.22730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30850e+03    1.41225e+05    4.73368e+05   -2.77284e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95184e+04   -2.86932e+06    5.66703e+05   -2.30262e+06    6.49197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08148e+02    7.73554e+01    4.56613e-06


DD  step 64914999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       64915000   129830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47437e+03    2.36735e+04    1.67437e+04    1.48858e+03   -4.19992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35075e+03    1.41754e+05    4.74631e+05   -2.76971e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95896e+04   -2.87029e+06    5.65713e+05   -2.30458e+06    6.49264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07679e+02    7.19839e+01    4.68579e-06

Writing checkpoint, step 64919650 at Tue Sep 12 16:16:54 2023



DD  step 64919999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       64920000   129840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42575e+03    2.39348e+04    1.67068e+04    1.36156e+03   -4.26262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27341e+03    1.41728e+05    4.76579e+05   -2.77200e+04   -3.53406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95347e+04   -2.87049e+06    5.64577e+05   -2.30592e+06    6.49335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.08022e+02    1.20549e+02    4.48130e-06


DD  step 64924999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       64925000   129850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64212e+03    2.41902e+04    1.67633e+04    1.42134e+03   -4.40374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28913e+03    1.41698e+05    4.74864e+05   -2.76950e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.86752e+06    5.67473e+05   -2.30005e+06    6.49399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.07647e+02    3.07853e+01    4.56099e-06


DD  step 64929999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       64930000   129860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38076e+03    2.37786e+04    1.66787e+04    1.52459e+03   -4.28680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14700e+03    1.42078e+05    4.72945e+05   -2.77232e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94460e+04   -2.87065e+06    5.69090e+05   -2.30156e+06    6.49463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11949e+02   -2.08069e+02    2.39871e+01    4.61336e-06


DD  step 64934999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       64935000   129870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54137e+03    2.40133e+04    1.64981e+04    1.39700e+03   -4.36802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17981e+03    1.41989e+05    4.73445e+05   -2.78040e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95927e+04   -2.87193e+06    5.63894e+05   -2.30804e+06    6.49536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09102e+02   -2.09283e+02    3.41923e+01    4.59314e-06


DD  step 64939999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       64940000   129880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44936e+03    2.37168e+04    1.64731e+04    1.34597e+03   -4.22231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21490e+03    1.42209e+05    4.72918e+05   -2.77320e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94529e+04   -2.87294e+06    5.65491e+05   -2.30744e+06    6.49600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.08202e+02   -1.53825e+01    4.57532e-06


DD  step 64944999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       64945000   129890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46402e+03    2.38789e+04    1.67056e+04    1.51874e+03   -4.41671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18323e+03    1.41738e+05    4.74477e+05   -2.77702e+04   -3.53273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93997e+04   -2.87156e+06    5.64532e+05   -2.30702e+06    6.49669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.08775e+02    4.32864e+01    4.57927e-06


DD  step 64949999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       64950000   129900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49035e+03    2.41625e+04    1.67260e+04    1.42720e+03   -4.32947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33281e+03    1.41397e+05    4.74449e+05   -2.77234e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93180e+04   -2.87221e+06    5.66817e+05   -2.30539e+06    6.49735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.08073e+02    3.37327e+01    4.69841e-06


DD  step 64954999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       64955000   129910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53017e+03    2.42375e+04    1.66983e+04    1.33635e+03   -4.29530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30058e+03    1.42035e+05    4.69699e+05   -2.76850e+04   -3.52483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96098e+04   -2.86736e+06    5.67703e+05   -2.29966e+06    6.49800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11189e+02   -2.07498e+02   -3.81128e+01    4.79778e-06


DD  step 64959999  vol min/aver 0.725  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       64960000   129920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44258e+03    2.38696e+04    1.66471e+04    1.56985e+03   -4.29137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20887e+03    1.41748e+05    4.73648e+05   -2.76826e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94064e+04   -2.87108e+06    5.65078e+05   -2.30600e+06    6.49866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.07461e+02    1.31514e+01    4.77944e-06


DD  step 64964999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       64965000   129930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46646e+03    2.40424e+04    1.67362e+04    1.39148e+03   -4.30112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28676e+03    1.42092e+05    4.73038e+05   -2.77220e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93872e+04   -2.87111e+06    5.65560e+05   -2.30556e+06    6.49936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.08051e+02    1.41617e+01    4.66785e-06


DD  step 64969999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       64970000   129940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48066e+03    2.39995e+04    1.65383e+04    1.36603e+03   -4.28777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36214e+03    1.41457e+05    4.71752e+05   -2.76912e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92363e+04   -2.87101e+06    5.65947e+05   -2.30506e+06    6.50007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.07590e+02   -6.16788e+01    4.68228e-06


DD  step 64974999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       64975000   129950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74706e+03    2.40773e+04    1.65511e+04    1.42427e+03   -4.21635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14445e+03    1.41013e+05    4.71540e+05   -2.76961e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93506e+04   -2.87080e+06    5.65862e+05   -2.30493e+06    6.50070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.07664e+02   -7.59024e+01    4.59283e-06


DD  step 64979999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       64980000   129960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35062e+03    2.41806e+04    1.67557e+04    1.46234e+03   -4.40618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31869e+03    1.41752e+05    4.74842e+05   -2.76748e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96249e+04   -2.86860e+06    5.65656e+05   -2.30295e+06    6.50140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.07344e+02    6.25055e+01    4.54119e-06


DD  step 64984999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       64985000   129970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36327e+03    2.40093e+04    1.67109e+04    1.38566e+03   -4.21800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38929e+03    1.41470e+05    4.71933e+05   -2.77260e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95944e+04   -2.87138e+06    5.65286e+05   -2.30610e+06    6.50206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.08112e+02    2.57854e+00    4.57387e-06


DD  step 64989999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       64990000   129980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51060e+03    2.40903e+04    1.68062e+04    1.49052e+03   -4.32844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37692e+03    1.41575e+05    4.74145e+05   -2.76546e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95240e+04   -2.86672e+06    5.65224e+05   -2.30149e+06    6.50272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.07043e+02    2.69380e+01    4.54148e-06


DD  step 64994999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       64995000   129990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50357e+03    2.42183e+04    1.66318e+04    1.46073e+03   -4.24408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21041e+03    1.41310e+05    4.72157e+05   -2.77415e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96844e+04   -2.86897e+06    5.67039e+05   -2.30193e+06    6.50335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.08344e+02    2.30958e+01    4.64319e-06


DD  step 64999999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       65000000   130000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76087e+03    2.38003e+04    1.69897e+04    1.42247e+03   -4.37009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14967e+03    1.41431e+05    4.73216e+05   -2.77216e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94433e+04   -2.87013e+06    5.68128e+05   -2.30200e+06    6.50400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.08045e+02    3.14020e+00    4.72317e-06


DD  step 65004999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       65005000   130010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40284e+03    2.40840e+04    1.69753e+04    1.43817e+03   -4.34674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32652e+03    1.41121e+05    4.72436e+05   -2.76973e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95892e+04   -2.86911e+06    5.66236e+05   -2.30287e+06    6.50470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.07681e+02   -1.67039e+01    4.54319e-06


DD  step 65009999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       65010000   130020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42144e+03    2.40226e+04    1.66313e+04    1.48400e+03   -4.21020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31180e+03    1.41628e+05    4.72548e+05   -2.76723e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93228e+04   -2.86932e+06    5.66452e+05   -2.30286e+06    6.50535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.07307e+02   -2.19395e+01    4.80775e-06


DD  step 65014999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       65015000   130030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78058e+03    2.37857e+04    1.65598e+04    1.56115e+03   -4.33341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24446e+03    1.41808e+05    4.71987e+05   -2.77157e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95071e+04   -2.86774e+06    5.65760e+05   -2.30198e+06    6.50606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.07957e+02    2.49322e+01    4.70608e-06


DD  step 65019999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       65020000   130040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43908e+03    2.39720e+04    1.63625e+04    1.41199e+03   -4.22041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29599e+03    1.41920e+05    4.72892e+05   -2.77426e+04   -3.53422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91119e+04   -2.87477e+06    5.65826e+05   -2.30895e+06    6.50672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.08361e+02    1.75197e+01    4.59880e-06


DD  step 65024999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       65025000   130050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70600e+03    2.40353e+04    1.66006e+04    1.36515e+03   -4.29500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18043e+03    1.40864e+05    4.70298e+05   -2.77173e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91496e+04   -2.87070e+06    5.67101e+05   -2.30360e+06    6.50733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10859e+02   -2.07982e+02   -7.75766e+01    4.64042e-06


DD  step 65029999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.575
           Step           Time
       65030000   130060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63338e+03    2.39365e+04    1.66865e+04    1.43241e+03   -4.31602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30435e+03    1.41579e+05    4.73232e+05   -2.76928e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94701e+04   -2.87128e+06    5.65012e+05   -2.30627e+06    6.50804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.07615e+02   -2.33210e+01    4.69046e-06


DD  step 65034999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       65035000   130070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36439e+03    2.43455e+04    1.66701e+04    1.48556e+03   -4.23941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21790e+03    1.41681e+05    4.69650e+05   -2.76991e+04   -3.52449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97472e+04   -2.86726e+06    5.68720e+05   -2.29854e+06    6.50867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11747e+02   -2.07709e+02   -5.14548e+00    4.59324e-06


DD  step 65039999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       65040000   130080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72901e+03    2.40137e+04    1.64095e+04    1.34958e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28449e+03    1.42053e+05    4.71498e+05   -2.77053e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94850e+04   -2.87168e+06    5.66858e+05   -2.30482e+06    6.50936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10726e+02   -2.07801e+02   -4.42188e+01    4.60461e-06


DD  step 65044999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       65045000   130090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55175e+03    2.39064e+04    1.65923e+04    1.42935e+03   -4.19962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35706e+03    1.41850e+05    4.71286e+05   -2.77120e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93766e+04   -2.87063e+06    5.64118e+05   -2.30652e+06    6.51004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.07902e+02   -1.87651e+01    4.62578e-06

Writing checkpoint, step 65049300 at Tue Sep 12 16:31:54 2023



DD  step 65049999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       65050000   130100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41195e+03    2.39251e+04    1.67963e+04    1.48327e+03   -4.27235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34904e+03    1.41649e+05    4.72107e+05   -2.76996e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96158e+04   -2.86961e+06    5.66185e+05   -2.30343e+06    6.51070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.07716e+02   -3.31344e+01    4.71341e-06


DD  step 65054999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       65055000   130110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47317e+03    2.41296e+04    1.65060e+04    1.45424e+03   -4.23860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41663e+03    1.41376e+05    4.76451e+05   -2.78031e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93202e+04   -2.87210e+06    5.65022e+05   -2.30708e+06    6.51139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.09270e+02    1.57300e+02    4.59394e-06


DD  step 65059999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       65060000   130120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27180e+03    2.40292e+04    1.67060e+04    1.36920e+03   -4.32669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25718e+03    1.41753e+05    4.73612e+05   -2.76860e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96672e+04   -2.86909e+06    5.64806e+05   -2.30428e+06    6.51202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.07513e+02   -7.48431e+00    4.73297e-06


DD  step 65064999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       65065000   130130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54778e+03    2.43032e+04    1.67914e+04    1.37586e+03   -4.33429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31263e+03    1.41375e+05    4.72943e+05   -2.77204e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94766e+04   -2.87070e+06    5.67434e+05   -2.30326e+06    6.51267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11042e+02   -2.08028e+02    3.88660e+01    4.60837e-06


DD  step 65069999  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       65070000   130140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70039e+03    2.41330e+04    1.65529e+04    1.35331e+03   -4.13171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12950e+03    1.41310e+05    4.70142e+05   -2.77199e+04   -3.52420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94904e+04   -2.86724e+06    5.66098e+05   -2.30114e+06    6.51337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.08021e+02   -4.74642e+01    4.60714e-06


DD  step 65074999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       65075000   130150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49524e+03    2.37965e+04    1.66303e+04    1.37005e+03   -4.22781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26395e+03    1.41425e+05    4.71842e+05   -2.76933e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94689e+04   -2.87175e+06    5.64147e+05   -2.30760e+06    6.51407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.07621e+02   -4.62395e+01    4.57451e-06


DD  step 65079999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       65080000   130160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55292e+03    2.37963e+04    1.67632e+04    1.35039e+03   -4.15263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33860e+03    1.41489e+05    4.72147e+05   -2.77315e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94752e+04   -2.86893e+06    5.65283e+05   -2.30365e+06    6.51474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08194e+02   -3.03146e+01    4.79016e-06


DD  step 65084999  vol min/aver 0.689  load imb.: force  1.6%  pme mesh/force 0.572
           Step           Time
       65085000   130170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38985e+03    2.42870e+04    1.67700e+04    1.44157e+03   -4.20197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23461e+03    1.41809e+05    4.67347e+05   -2.77381e+04   -3.52626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96406e+04   -2.87128e+06    5.64176e+05   -2.30710e+06    6.51536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09256e+02   -2.08293e+02   -1.01451e+02    4.66121e-06


DD  step 65089999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       65090000   130180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39783e+03    2.40394e+04    1.65655e+04    1.39585e+03   -4.05017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26642e+03    1.40970e+05    4.74059e+05   -2.77704e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95355e+04   -2.87164e+06    5.64051e+05   -2.30759e+06    6.51599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.08778e+02    5.32909e+01    4.72449e-06


DD  step 65094999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       65095000   130190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27899e+03    2.38983e+04    1.66477e+04    1.46943e+03   -4.12412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39270e+03    1.41091e+05    4.73152e+05   -2.77423e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94144e+04   -2.87234e+06    5.63674e+05   -2.30866e+06    6.51669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.08356e+02    1.26764e+01    4.69106e-06


DD  step 65099999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       65100000   130200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60429e+03    2.37711e+04    1.68797e+04    1.50810e+03   -4.39687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32614e+03    1.41324e+05    4.71034e+05   -2.76707e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93228e+04   -2.87131e+06    5.63928e+05   -2.30739e+06    6.51736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.07283e+02   -2.84207e+01    4.54693e-06


DD  step 65104999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       65105000   130210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57042e+03    2.36813e+04    1.67650e+04    1.37980e+03   -4.31220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19505e+03    1.41276e+05    4.71966e+05   -2.77230e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96859e+04   -2.87219e+06    5.63894e+05   -2.30830e+06    6.51803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09101e+02   -2.08067e+02   -4.76213e+01    4.58370e-06


DD  step 65109999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       65110000   130220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52422e+03    2.40129e+04    1.66226e+04    1.47272e+03   -4.34275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21926e+03    1.41462e+05    4.70910e+05   -2.76892e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93850e+04   -2.87250e+06    5.64845e+05   -2.30765e+06    6.51871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.07561e+02   -9.69373e+01    4.58627e-06


DD  step 65114999  vol min/aver 0.698  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       65115000   130230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43786e+03    2.40628e+04    1.65245e+04    1.39902e+03   -4.17431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25170e+03    1.41424e+05    4.69945e+05   -2.77193e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93292e+04   -2.87034e+06    5.65866e+05   -2.30447e+06    6.51932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.08011e+02   -5.95883e+01    4.66053e-06


DD  step 65119999  vol min/aver 0.714  load imb.: force  5.0%  pme mesh/force 0.571
           Step           Time
       65120000   130240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47905e+03    2.36749e+04    1.66335e+04    1.45046e+03   -4.23325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22592e+03    1.41096e+05    4.71187e+05   -2.77160e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.87047e+06    5.65715e+05   -2.30475e+06    6.51999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.07961e+02   -6.44868e+00    4.66130e-06


DD  step 65124999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       65125000   130250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42372e+03    2.39436e+04    1.67674e+04    1.47847e+03   -4.43026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23041e+03    1.41629e+05    4.73843e+05   -2.77456e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94369e+04   -2.87114e+06    5.67246e+05   -2.30390e+06    6.52066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10939e+02   -2.08405e+02    7.39859e+01    4.56569e-06


DD  step 65129999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       65130000   130260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66643e+03    2.38099e+04    1.67070e+04    1.42207e+03   -4.29028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26680e+03    1.41445e+05    4.69928e+05   -2.76717e+04   -3.52520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94320e+04   -2.86849e+06    5.67521e+05   -2.30097e+06    6.52131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11090e+02   -2.07299e+02   -7.38302e+01    4.82540e-06


DD  step 65134999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       65135000   130270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82755e+03    2.33973e+04    1.64760e+04    1.51864e+03   -4.16406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37221e+03    1.41876e+05    4.73103e+05   -2.76732e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95388e+04   -2.87219e+06    5.65955e+05   -2.30624e+06    6.52200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.07321e+02   -7.69293e+01    4.96247e-06


DD  step 65139999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       65140000   130280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60317e+03    2.37751e+04    1.66215e+04    1.36871e+03   -4.28456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30182e+03    1.41950e+05    4.70589e+05   -2.77159e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93358e+04   -2.86941e+06    5.64341e+05   -2.30507e+06    6.52267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.07961e+02   -2.18973e+01    4.60416e-06


DD  step 65144999  vol min/aver 0.728  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       65145000   130290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45080e+03    2.37170e+04    1.65118e+04    1.40966e+03   -4.14058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28506e+03    1.41382e+05    4.75020e+05   -2.77494e+04   -3.53482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93377e+04   -2.87359e+06    5.63802e+05   -2.30979e+06    6.52335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09051e+02   -2.08463e+02    3.22990e+01    4.60946e-06


DD  step 65149999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       65150000   130300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34072e+03    2.38061e+04    1.68823e+04    1.40460e+03   -4.27906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35316e+03    1.42009e+05    4.73323e+05   -2.77211e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92869e+04   -2.87130e+06    5.65861e+05   -2.30544e+06    6.52401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.08039e+02    4.34685e+01    4.75786e-06


DD  step 65154999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       65155000   130310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45312e+03    2.39125e+04    1.66572e+04    1.45206e+03   -4.34681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35138e+03    1.41305e+05    4.72098e+05   -2.77375e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94410e+04   -2.87092e+06    5.65285e+05   -2.30563e+06    6.52473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.08284e+02    2.44916e+01    4.60212e-06


DD  step 65159999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       65160000   130320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61908e+03    2.38783e+04    1.65807e+04    1.37465e+03   -4.27615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21141e+03    1.41185e+05    4.73866e+05   -2.76825e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93795e+04   -2.87056e+06    5.65982e+05   -2.30458e+06    6.52537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.07461e+02   -8.20905e+00    4.77195e-06


DD  step 65164999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       65165000   130330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40771e+03    2.43016e+04    1.67493e+04    1.49037e+03   -4.30035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29849e+03    1.41401e+05    4.72019e+05   -2.77291e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95482e+04   -2.86696e+06    5.65516e+05   -2.30144e+06    6.52611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.08158e+02    3.92917e+01    4.60003e-06


DD  step 65169999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       65170000   130340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58744e+03    2.40429e+04    1.67607e+04    1.38669e+03   -4.27298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23160e+03    1.41073e+05    4.75073e+05   -2.77525e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94714e+04   -2.87156e+06    5.66147e+05   -2.30541e+06    6.52674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.08509e+02    9.37818e+01    4.74503e-06


DD  step 65174999  vol min/aver 0.714  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       65175000   130350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20333e+03    2.35097e+04    1.65983e+04    1.37414e+03   -4.25784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49161e+03    1.41845e+05    4.73463e+05   -2.77461e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96114e+04   -2.87048e+06    5.65953e+05   -2.30453e+06    6.52741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.08413e+02    7.86352e+01    4.68046e-06

Writing checkpoint, step 65178900 at Tue Sep 12 16:46:54 2023



DD  step 65179999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       65180000   130360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53816e+03    2.38173e+04    1.66638e+04    1.42624e+03   -4.34055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34507e+03    1.41668e+05    4.69650e+05   -2.76287e+04   -3.52570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96898e+04   -2.86887e+06    5.64547e+05   -2.30432e+06    6.52812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09459e+02   -2.06655e+02   -7.56858e+01    4.56348e-06


DD  step 65184999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       65185000   130370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43173e+03    2.38113e+04    1.66675e+04    1.48526e+03   -4.21047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33671e+03    1.41975e+05    4.73306e+05   -2.76901e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93206e+04   -2.87353e+06    5.64958e+05   -2.30857e+06    6.52876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.07573e+02   -1.75518e+01    4.64973e-06


DD  step 65189999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       65190000   130380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53530e+03    2.40478e+04    1.66530e+04    1.45582e+03   -4.19383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42404e+03    1.41737e+05    4.70612e+05   -2.77269e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95254e+04   -2.86969e+06    5.64423e+05   -2.30527e+06    6.52946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.08125e+02    8.28247e+00    4.73244e-06


DD  step 65194999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       65195000   130390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59869e+03    2.43152e+04    1.65234e+04    1.48170e+03   -4.14336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26443e+03    1.41717e+05    4.70218e+05   -2.77217e+04   -3.52613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93633e+04   -2.86851e+06    5.65376e+05   -2.30313e+06    6.53013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.08047e+02   -2.44172e+01    4.64554e-06


DD  step 65199999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       65200000   130400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64958e+03    2.42417e+04    1.67047e+04    1.43542e+03   -4.23554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33537e+03    1.41521e+05    4.67193e+05   -2.76645e+04   -3.51800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95129e+04   -2.86330e+06    5.65305e+05   -2.29800e+06    6.53081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.07191e+02   -1.07919e+02    4.66466e-06


DD  step 65204999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       65205000   130410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44020e+03    2.38243e+04    1.69029e+04    1.50784e+03   -4.24358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36351e+03    1.41904e+05    4.69248e+05   -2.76828e+04   -3.52566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94127e+04   -2.86898e+06    5.66695e+05   -2.30229e+06    6.53148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.07465e+02   -8.92231e+01    4.81108e-06


DD  step 65209999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       65210000   130420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32853e+03    2.41077e+04    1.67915e+04    1.50477e+03   -4.19154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49397e+03    1.41673e+05    4.74149e+05   -2.77021e+04   -3.53192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94157e+04   -2.87035e+06    5.64961e+05   -2.30539e+06    6.53218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.07754e+02    5.21380e+01    4.67513e-06


DD  step 65214999  vol min/aver 0.712  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       65215000   130430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59847e+03    2.36593e+04    1.65979e+04    1.51556e+03   -4.28669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26803e+03    1.41078e+05    4.73611e+05   -2.77596e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96442e+04   -2.87250e+06    5.65211e+05   -2.30729e+06    6.53280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.08615e+02    1.34775e+01    4.67357e-06


DD  step 65219999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.575
           Step           Time
       65220000   130440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52466e+03    2.40703e+04    1.64623e+04    1.41506e+03   -4.32068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45065e+03    1.41623e+05    4.74078e+05   -2.77381e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.86986e+06    5.65343e+05   -2.30452e+06    6.53349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.08294e+02    1.05092e+02    4.74730e-06


DD  step 65224999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       65225000   130450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50446e+03    2.38506e+04    1.65694e+04    1.38853e+03   -4.16304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31162e+03    1.41862e+05    4.77354e+05   -2.76951e+04   -3.53405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95817e+04   -2.86949e+06    5.65391e+05   -2.30410e+06    6.53413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.07649e+02    1.30432e+02    4.58802e-06


DD  step 65229999  vol min/aver 0.697  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       65230000   130460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79284e+03    2.39775e+04    1.66933e+04    1.43083e+03   -4.09073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25731e+03    1.41700e+05    4.71211e+05   -2.77349e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96426e+04   -2.86999e+06    5.65624e+05   -2.30437e+06    6.53483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08245e+02   -6.15185e+01    4.80045e-06


DD  step 65234999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       65235000   130470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56412e+03    2.36464e+04    1.66057e+04    1.51090e+03   -4.32694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28999e+03    1.41677e+05    4.73744e+05   -2.77281e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96297e+04   -2.87156e+06    5.65949e+05   -2.30561e+06    6.53541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.08143e+02    3.78814e+01    4.81256e-06


DD  step 65239999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       65240000   130480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61069e+03    2.39585e+04    1.64850e+04    1.35389e+03   -4.20353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22092e+03    1.41616e+05    4.75029e+05   -2.77957e+04   -3.53577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93044e+04   -2.87419e+06    5.66467e+05   -2.30772e+06    6.53611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.09158e+02    7.50680e+01    4.72330e-06


DD  step 65244999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       65245000   130490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35473e+03    2.36486e+04    1.66783e+04    1.34507e+03   -4.11052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49792e+03    1.41197e+05    4.73725e+05   -2.77222e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95088e+04   -2.87124e+06    5.64703e+05   -2.30654e+06    6.53679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.08055e+02    5.26592e+01    4.80884e-06


DD  step 65249999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       65250000   130500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74954e+03    2.36408e+04    1.63327e+04    1.44004e+03   -4.09381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29760e+03    1.41613e+05    4.71163e+05   -2.76811e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94153e+04   -2.86905e+06    5.63975e+05   -2.30507e+06    6.53750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09146e+02   -2.07439e+02   -4.50609e+01    4.67607e-06


DD  step 65254999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       65255000   130510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53859e+03    2.40560e+04    1.67262e+04    1.38814e+03   -4.25802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28532e+03    1.41381e+05    4.73785e+05   -2.77239e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95081e+04   -2.86841e+06    5.65960e+05   -2.30245e+06    6.53813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.08080e+02    5.59474e+01    4.70010e-06


DD  step 65259999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       65260000   130520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63414e+03    2.36907e+04    1.65528e+04    1.43662e+03   -4.28131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40060e+03    1.41281e+05    4.70008e+05   -2.76322e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95334e+04   -2.87063e+06    5.66712e+05   -2.30392e+06    6.53878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.06708e+02   -7.15458e+01    4.70811e-06


DD  step 65264999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       65265000   130530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62293e+03    2.38270e+04    1.66653e+04    1.52741e+03   -4.14774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40082e+03    1.40840e+05    4.67747e+05   -2.76865e+04   -3.52345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95660e+04   -2.86909e+06    5.66831e+05   -2.30226e+06    6.53942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.07520e+02   -7.36870e+01    4.62383e-06


DD  step 65269999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       65270000   130540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31973e+03    2.39554e+04    1.67253e+04    1.48585e+03   -4.29897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24186e+03    1.41005e+05    4.71132e+05   -2.77193e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95459e+04   -2.87014e+06    5.64544e+05   -2.30560e+06    6.54010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09458e+02   -2.08012e+02    7.67905e+00    4.58138e-06


DD  step 65274999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       65275000   130550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58206e+03    2.40196e+04    1.65521e+04    1.41451e+03   -4.20094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24973e+03    1.40978e+05    4.70346e+05   -2.77331e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94650e+04   -2.87004e+06    5.67341e+05   -2.30270e+06    6.54076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10991e+02   -2.08219e+02   -2.68840e+01    4.60610e-06


DD  step 65279999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       65280000   130560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63621e+03    2.34763e+04    1.65609e+04    1.43239e+03   -4.30042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31962e+03    1.41418e+05    4.68964e+05   -2.76939e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95026e+04   -2.87114e+06    5.63320e+05   -2.30782e+06    6.54140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08787e+02   -2.07631e+02   -1.38775e+02    4.58055e-06


DD  step 65284999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       65285000   130570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45315e+03    2.40778e+04    1.65381e+04    1.44255e+03   -4.25944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42771e+03    1.41075e+05    4.73106e+05   -2.76973e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95045e+04   -2.87275e+06    5.66814e+05   -2.30594e+06    6.54210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.07681e+02   -6.80260e+01    4.59546e-06


DD  step 65289999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       65290000   130580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71950e+03    2.43376e+04    1.67879e+04    1.43088e+03   -4.30114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14622e+03    1.40904e+05    4.72465e+05   -2.76969e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94058e+04   -2.86972e+06    5.66239e+05   -2.30348e+06    6.54279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.07676e+02   -6.47841e+01    4.76895e-06


DD  step 65294999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       65295000   130590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24356e+03    2.40522e+04    1.67097e+04    1.39881e+03   -4.28946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28864e+03    1.41454e+05    4.75110e+05   -2.77352e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94577e+04   -2.87156e+06    5.66573e+05   -2.30499e+06    6.54342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.08250e+02    7.95854e+01    4.60457e-06


DD  step 65299999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       65300000   130600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20358e+03    2.42444e+04    1.65268e+04    1.43801e+03   -4.19652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37567e+03    1.41133e+05    4.77405e+05   -2.77285e+04   -3.53474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94236e+04   -2.87091e+06    5.66598e+05   -2.30432e+06    6.54414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.08149e+02    1.69510e+02    4.77277e-06


DD  step 65304999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       65305000   130610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74826e+03    2.41471e+04    1.63973e+04    1.45324e+03   -4.22509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32118e+03    1.41616e+05    4.73508e+05   -2.76963e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94462e+04   -2.86879e+06    5.67001e+05   -2.30179e+06    6.54476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.07667e+02   -3.17920e+00    4.70548e-06

Writing checkpoint, step 65308400 at Tue Sep 12 17:01:54 2023



DD  step 65309999  vol min/aver 0.714  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       65310000   130620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45336e+03    2.38942e+04    1.64520e+04    1.41135e+03   -4.25991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22103e+03    1.41452e+05    4.69267e+05   -2.77258e+04   -3.52550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95153e+04   -2.86982e+06    5.65337e+05   -2.30448e+06    6.54545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.08108e+02   -6.69604e+01    4.71406e-06


DD  step 65314999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       65315000   130630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67331e+03    2.39606e+04    1.65489e+04    1.45235e+03   -4.32315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37402e+03    1.41385e+05    4.73985e+05   -2.77202e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96417e+04   -2.87003e+06    5.66744e+05   -2.30329e+06    6.54611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.08025e+02    6.90723e+00    4.58900e-06


DD  step 65319999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       65320000   130640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45897e+03    2.38003e+04    1.66016e+04    1.44386e+03   -4.27014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31593e+03    1.41413e+05    4.72918e+05   -2.77375e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96039e+04   -2.86857e+06    5.64502e+05   -2.30407e+06    6.54682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.08285e+02    2.70558e+01    4.74331e-06


DD  step 65324999  vol min/aver 0.704  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       65325000   130650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48110e+03    2.38053e+04    1.66073e+04    1.48487e+03   -4.28834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25788e+03    1.41218e+05    4.75222e+05   -2.77522e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93837e+04   -2.87009e+06    5.63938e+05   -2.30616e+06    6.54744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09125e+02   -2.08505e+02    1.45827e+02    4.64962e-06


DD  step 65329999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       65330000   130660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59234e+03    2.41769e+04    1.65586e+04    1.44367e+03   -4.27281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22717e+03    1.41609e+05    4.72739e+05   -2.77394e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94293e+04   -2.86760e+06    5.64982e+05   -2.30262e+06    6.54810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.08312e+02    5.93922e+01    4.62839e-06


DD  step 65334999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       65335000   130670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20088e+03    2.43497e+04    1.67066e+04    1.38281e+03   -4.27506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38848e+03    1.41789e+05    4.71614e+05   -2.76680e+04   -3.52645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95773e+04   -2.86738e+06    5.67403e+05   -2.29998e+06    6.54872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.07243e+02   -1.43112e+01    4.70866e-06


DD  step 65339999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       65340000   130680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21613e+03    2.39688e+04    1.65818e+04    1.35589e+03   -4.07315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17653e+03    1.41337e+05    4.73266e+05   -2.76861e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94094e+04   -2.87281e+06    5.64042e+05   -2.30877e+06    6.54941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09182e+02   -2.07515e+02   -3.20299e+01    4.63812e-06


DD  step 65344999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       65345000   130690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68317e+03    2.40015e+04    1.64437e+04    1.45686e+03   -4.30377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33714e+03    1.40899e+05    4.71707e+05   -2.77343e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93341e+04   -2.87232e+06    5.67372e+05   -2.30494e+06    6.55011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.08237e+02   -3.50013e+01    4.59968e-06


DD  step 65349999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       65350000   130700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38273e+03    2.35691e+04    1.64863e+04    1.43432e+03   -4.20493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32585e+03    1.41339e+05    4.72654e+05   -2.77080e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94191e+04   -2.87239e+06    5.65816e+05   -2.30657e+06    6.55076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.07843e+02    2.71326e+01    4.70668e-06


DD  step 65354999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       65355000   130710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63151e+03    2.37097e+04    1.65760e+04    1.39462e+03   -4.14782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29390e+03    1.41206e+05    4.71609e+05   -2.77305e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93876e+04   -2.87184e+06    5.65130e+05   -2.30671e+06    6.55147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.08179e+02   -3.66649e+01    4.60774e-06


DD  step 65359999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       65360000   130720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41650e+03    2.42761e+04    1.66165e+04    1.46038e+03   -4.24815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22583e+03    1.41284e+05    4.73075e+05   -2.77019e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95093e+04   -2.87102e+06    5.64244e+05   -2.30678e+06    6.55216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.07751e+02   -1.65133e+01    4.59902e-06


DD  step 65364999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       65365000   130730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06853e+03    2.40183e+04    1.66567e+04    1.37022e+03   -4.29746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43578e+03    1.41290e+05    4.69475e+05   -2.77339e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94097e+04   -2.87084e+06    5.65663e+05   -2.30518e+06    6.55279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.08231e+02   -3.52681e+00    4.69026e-06


DD  step 65369999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       65370000   130740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37841e+03    2.35861e+04    1.68675e+04    1.38920e+03   -4.33742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21131e+03    1.41788e+05    4.75467e+05   -2.77601e+04   -3.53509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94985e+04   -2.87300e+06    5.62966e+05   -2.31004e+06    6.55351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08593e+02   -2.08623e+02    7.52794e+01    4.54747e-06


DD  step 65374999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       65375000   130750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59660e+03    2.40625e+04    1.65500e+04    1.47270e+03   -4.22955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35913e+03    1.41009e+05    4.76043e+05   -2.77042e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95379e+04   -2.87059e+06    5.63611e+05   -2.30698e+06    6.55416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08946e+02   -2.07785e+02    5.39432e+01    4.55175e-06


DD  step 65379999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       65380000   130760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46039e+03    2.37013e+04    1.66994e+04    1.46084e+03   -4.24455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23281e+03    1.41208e+05    4.75453e+05   -2.77158e+04   -3.53514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95376e+04   -2.87334e+06    5.65816e+05   -2.30753e+06    6.55478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.07959e+02    1.54195e+01    4.64808e-06


DD  step 65384999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       65385000   130770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59029e+03    2.41654e+04    1.65171e+04    1.38790e+03   -4.26937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43261e+03    1.41408e+05    4.72165e+05   -2.77137e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93364e+04   -2.86948e+06    5.66412e+05   -2.30307e+06    6.55550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.07927e+02    2.71740e+01    4.78081e-06


DD  step 65389999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       65390000   130780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84295e+03    2.39099e+04    1.64051e+04    1.48215e+03   -4.17827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26877e+03    1.41342e+05    4.74656e+05   -2.77199e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97287e+04   -2.86984e+06    5.66953e+05   -2.30289e+06    6.55613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.08021e+02    4.56244e+01    4.51151e-06


DD  step 65394999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       65395000   130790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53837e+03    2.39863e+04    1.65184e+04    1.44062e+03   -4.29440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16616e+03    1.41421e+05    4.74398e+05   -2.76993e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96184e+04   -2.87164e+06    5.66134e+05   -2.30551e+06    6.55681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.07711e+02    4.01106e+01    4.51896e-06


DD  step 65399999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       65400000   130800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65774e+03    2.42567e+04    1.65351e+04    1.39062e+03   -4.29664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21381e+03    1.40735e+05    4.74143e+05   -2.77657e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95146e+04   -2.87167e+06    5.68534e+05   -2.30313e+06    6.55748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.08708e+02    5.73807e+01    4.64401e-06


DD  step 65404999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       65405000   130810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58961e+03    2.39199e+04    1.68365e+04    1.48494e+03   -4.20603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29567e+03    1.41154e+05    4.70538e+05   -2.77113e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94576e+04   -2.86936e+06    5.64515e+05   -2.30484e+06    6.55817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09442e+02   -2.07892e+02   -8.51237e+01    4.60176e-06


DD  step 65409999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       65410000   130820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50983e+03    2.37183e+04    1.67125e+04    1.38683e+03   -4.25617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34069e+03    1.41619e+05    4.70370e+05   -2.76545e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94859e+04   -2.86811e+06    5.64094e+05   -2.30401e+06    6.55883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09211e+02   -2.07041e+02   -6.05959e+01    4.59326e-06


DD  step 65414999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       65415000   130830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33527e+03    2.39128e+04    1.66011e+04    1.39085e+03   -4.23991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27254e+03    1.41017e+05    4.76799e+05   -2.77326e+04   -3.53450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92371e+04   -2.87190e+06    5.64708e+05   -2.30720e+06    6.55949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.08211e+02    8.39460e+01    4.64032e-06


DD  step 65419999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       65420000   130840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53947e+03    2.37941e+04    1.69566e+04    1.47841e+03   -4.29565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38111e+03    1.41465e+05    4.72013e+05   -2.77000e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95616e+04   -2.86947e+06    5.66681e+05   -2.30279e+06    6.56017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.07722e+02   -1.15250e+01    4.61595e-06


DD  step 65424999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       65425000   130850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37340e+03    2.41454e+04    1.66377e+04    1.42097e+03   -4.28143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25508e+03    1.41240e+05    4.74726e+05   -2.76645e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96116e+04   -2.86956e+06    5.64447e+05   -2.30511e+06    6.56084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.07191e+02    3.87674e+00    4.61218e-06


DD  step 65429999  vol min/aver 0.712  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       65430000   130860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79344e+03    2.39925e+04    1.66195e+04    1.35184e+03   -4.32405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30180e+03    1.41689e+05    4.72054e+05   -2.77079e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93997e+04   -2.86844e+06    5.63618e+05   -2.30482e+06    6.56156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08950e+02   -2.07841e+02    5.62540e+00    4.53717e-06


DD  step 65434999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       65435000   130870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63898e+03    2.45363e+04    1.64758e+04    1.39152e+03   -4.29473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21158e+03    1.41188e+05    4.72289e+05   -2.77115e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95451e+04   -2.86913e+06    5.67138e+05   -2.30199e+06    6.56221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.07894e+02    2.13052e+00    4.51570e-06

Writing checkpoint, step 65438100 at Tue Sep 12 17:16:54 2023



DD  step 65439999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       65440000   130880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33584e+03    2.39416e+04    1.66451e+04    1.49280e+03   -4.28473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42938e+03    1.41163e+05    4.69003e+05   -2.76517e+04   -3.52459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94616e+04   -2.86905e+06    5.65954e+05   -2.30310e+06    6.56286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.06999e+02   -7.81539e+01    4.49258e-06


DD  step 65444999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       65445000   130890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45779e+03    2.41115e+04    1.66361e+04    1.33634e+03   -4.09112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36132e+03    1.41376e+05    4.70754e+05   -2.77485e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92705e+04   -2.86990e+06    5.65880e+05   -2.30402e+06    6.56356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.08450e+02    2.56906e+00    4.47412e-06


DD  step 65449999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       65450000   130900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49645e+03    2.40284e+04    1.65762e+04    1.42411e+03   -4.30291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21126e+03    1.40938e+05    4.71146e+05   -2.76888e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94552e+04   -2.87166e+06    5.66505e+05   -2.30516e+06    6.56416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.07554e+02   -8.10693e+01    4.68279e-06


DD  step 65454999  vol min/aver 0.695  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       65455000   130910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71654e+03    2.40271e+04    1.65242e+04    1.40605e+03   -4.15356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19949e+03    1.40911e+05    4.72956e+05   -2.77275e+04   -3.53015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91714e+04   -2.87112e+06    5.65624e+05   -2.30550e+06    6.56487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08135e+02   -1.06719e+01    4.48209e-06


DD  step 65459999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       65460000   130920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19188e+03    2.36891e+04    1.66092e+04    1.36740e+03   -4.19882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41954e+03    1.41481e+05    4.73196e+05   -2.77809e+04   -3.53220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93146e+04   -2.87291e+06    5.65861e+05   -2.30705e+06    6.56554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.08935e+02    3.76163e+01    4.63359e-06


DD  step 65464999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       65465000   130930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70349e+03    2.42405e+04    1.66260e+04    1.37045e+03   -4.22023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24526e+03    1.41467e+05    4.74036e+05   -2.76980e+04   -3.53352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93949e+04   -2.87236e+06    5.64757e+05   -2.30760e+06    6.56627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.07692e+02    8.61357e+00    4.58174e-06


DD  step 65469999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       65470000   130940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41447e+03    2.42819e+04    1.65846e+04    1.44212e+03   -4.25239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43975e+03    1.41702e+05    4.69693e+05   -2.77595e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93968e+04   -2.86925e+06    5.64153e+05   -2.30510e+06    6.56690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09243e+02   -2.08615e+02    1.54482e+00    4.58610e-06


DD  step 65474999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       65475000   130950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47411e+03    2.38383e+04    1.67222e+04    1.37414e+03   -4.21375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37273e+03    1.41469e+05    4.74635e+05   -2.76971e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92909e+04   -2.87216e+06    5.65580e+05   -2.30658e+06    6.56752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.07678e+02    6.21544e+01    4.54338e-06


DD  step 65479999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       65480000   130960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47839e+03    2.36735e+04    1.65747e+04    1.40827e+03   -4.28927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35820e+03    1.41397e+05    4.75612e+05   -2.77290e+04   -3.53421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95615e+04   -2.87216e+06    5.65848e+05   -2.30631e+06    6.56817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.08158e+02    5.64158e+01    4.64316e-06


DD  step 65484999  vol min/aver 0.704  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       65485000   130970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57270e+03    2.34313e+04    1.65573e+04    1.33434e+03   -4.20908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36781e+03    1.41208e+05    4.70716e+05   -2.77215e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.87194e+06    5.65040e+05   -2.30690e+06    6.56886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.08044e+02   -2.89075e+01    4.45755e-06


DD  step 65489999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       65490000   130980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53198e+03    2.35740e+04    1.66796e+04    1.49619e+03   -4.37468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31590e+03    1.41249e+05    4.76489e+05   -2.77588e+04   -3.53558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93964e+04   -2.87298e+06    5.66179e+05   -2.30680e+06    6.56952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.08604e+02    7.28845e+01    4.66884e-06


DD  step 65494999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       65495000   130990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44360e+03    2.41733e+04    1.66055e+04    1.48308e+03   -4.16646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34665e+03    1.40775e+05    4.72619e+05   -2.77633e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93949e+04   -2.87127e+06    5.66865e+05   -2.30441e+06    6.57024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10730e+02   -2.08671e+02    2.57085e+01    4.46185e-06


DD  step 65499999  vol min/aver 0.705  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       65500000   131000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20819e+03    2.40579e+04    1.67072e+04    1.43875e+03   -4.43373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27913e+03    1.40837e+05    4.75801e+05   -2.77533e+04   -3.53641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94749e+04   -2.87479e+06    5.63019e+05   -2.31177e+06    6.57088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08622e+02   -2.08521e+02    8.72628e+01    4.47108e-06


DD  step 65504999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       65505000   131010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33546e+03    2.42938e+04    1.65311e+04    1.32558e+03   -4.27879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41780e+03    1.40424e+05    4.72439e+05   -2.76975e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93584e+04   -2.87115e+06    5.65786e+05   -2.30536e+06    6.57154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.07685e+02    6.19496e+00    4.67800e-06


DD  step 65509999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       65510000   131020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48472e+03    2.43210e+04    1.64996e+04    1.41779e+03   -4.27137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36985e+03    1.40437e+05    4.72464e+05   -2.77258e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98005e+04   -2.87017e+06    5.65018e+05   -2.30515e+06    6.57226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.08109e+02   -1.26862e+01    4.50735e-06


DD  step 65514999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       65515000   131030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36282e+03    2.39881e+04    1.65112e+04    1.37130e+03   -4.17283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30134e+03    1.41737e+05    4.70706e+05   -2.77511e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91475e+04   -2.87158e+06    5.64665e+05   -2.30691e+06    6.57284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.08489e+02    1.64378e+00    4.58676e-06


DD  step 65519999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       65520000   131040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49300e+03    2.40819e+04    1.65362e+04    1.46566e+03   -4.15306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20601e+03    1.40656e+05    4.74565e+05   -2.77333e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96035e+04   -2.87004e+06    5.66903e+05   -2.30314e+06    6.57355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.08221e+02    2.37214e+01    4.49915e-06


DD  step 65524999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       65525000   131050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65012e+03    2.41174e+04    1.68660e+04    1.46218e+03   -4.27001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33547e+03    1.40983e+05    4.77704e+05   -2.77498e+04   -3.53547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95008e+04   -2.87087e+06    5.66384e+05   -2.30449e+06    6.57426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10466e+02   -2.08468e+02    1.50369e+02    4.56420e-06


DD  step 65529999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       65530000   131060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23304e+03    2.36169e+04    1.67168e+04    1.52741e+03   -4.30383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22361e+03    1.41531e+05    4.71971e+05   -2.77346e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92847e+04   -2.87174e+06    5.63575e+05   -2.30817e+06    6.57488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08927e+02   -2.08241e+02   -2.75084e+00    4.62651e-06


DD  step 65534999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       65535000   131070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68089e+03    2.37689e+04    1.67906e+04    1.37513e+03   -4.11120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32359e+03    1.40761e+05    4.72920e+05   -2.76634e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94965e+04   -2.86904e+06    5.66110e+05   -2.30293e+06    6.57554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.07174e+02   -3.01241e+01    4.55926e-06


DD  step 65539999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       65540000   131080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67513e+03    2.41132e+04    1.67297e+04    1.50817e+03   -4.29545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22301e+03    1.40383e+05    4.73273e+05   -2.76546e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96524e+04   -2.86712e+06    5.65760e+05   -2.30136e+06    6.57619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.07043e+02    1.06018e+00    4.65799e-06


DD  step 65544999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       65545000   131090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45924e+03    2.42685e+04    1.67446e+04    1.44067e+03   -4.30898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35491e+03    1.41040e+05    4.70511e+05   -2.77185e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95661e+04   -2.86897e+06    5.66640e+05   -2.30233e+06    6.57692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.07999e+02   -5.09532e+01    4.51354e-06


DD  step 65549999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       65550000   131100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16992e+03    2.43264e+04    1.65997e+04    1.38300e+03   -4.24854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40950e+03    1.40526e+05    4.70279e+05   -2.76389e+04   -3.52515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95756e+04   -2.86876e+06    5.66852e+05   -2.30191e+06    6.57757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.06808e+02   -2.25324e+01    4.73766e-06


DD  step 65554999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       65555000   131110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74839e+03    2.36868e+04    1.64489e+04    1.41829e+03   -4.26453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29394e+03    1.41123e+05    4.71521e+05   -2.77256e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92308e+04   -2.87010e+06    5.64291e+05   -2.30581e+06    6.57823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09319e+02   -2.08106e+02   -4.49511e+01    4.63281e-06


DD  step 65559999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       65560000   131120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48817e+03    2.40574e+04    1.65047e+04    1.39399e+03   -4.32154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25810e+03    1.41091e+05    4.71320e+05   -2.76554e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95481e+04   -2.87155e+06    5.65561e+05   -2.30599e+06    6.57888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.07055e+02   -9.51000e+01    4.58473e-06


DD  step 65564999  vol min/aver 0.709  load imb.: force  3.9%  pme mesh/force 0.568
           Step           Time
       65565000   131130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53212e+03    2.40613e+04    1.66590e+04    1.42193e+03   -4.29550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28333e+03    1.41350e+05    4.70538e+05   -2.76999e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94246e+04   -2.87096e+06    5.63063e+05   -2.30789e+06    6.57960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08646e+02   -2.07720e+02   -8.81297e+01    4.63512e-06

Writing checkpoint, step 65567750 at Tue Sep 12 17:31:54 2023



DD  step 65569999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       65570000   131140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68222e+03    2.38143e+04    1.64369e+04    1.42506e+03   -4.30920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24640e+03    1.40718e+05    4.74114e+05   -2.77468e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91678e+04   -2.87160e+06    5.63914e+05   -2.30768e+06    6.58023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.08424e+02    3.65045e+01    4.46829e-06


DD  step 65574999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       65575000   131150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58499e+03    2.38555e+04    1.66431e+04    1.43163e+03   -4.25146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24344e+03    1.41342e+05    4.71587e+05   -2.77365e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95244e+04   -2.87012e+06    5.66409e+05   -2.30372e+06    6.58089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.08270e+02    3.43007e+01    4.69080e-06


DD  step 65579999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       65580000   131160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34445e+03    2.38508e+04    1.66427e+04    1.45652e+03   -4.45064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27908e+03    1.40561e+05    4.72332e+05   -2.77295e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94650e+04   -2.87131e+06    5.64837e+05   -2.30648e+06    6.58159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.08165e+02   -9.85681e+00    4.66544e-06


DD  step 65584999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.573
           Step           Time
       65585000   131170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51700e+03    2.35968e+04    1.65108e+04    1.34669e+03   -4.24981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37313e+03    1.40971e+05    4.75993e+05   -2.77351e+04   -3.53771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93892e+04   -2.87600e+06    5.65819e+05   -2.31018e+06    6.58224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.08248e+02    4.55603e+01    4.68148e-06


DD  step 65589999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       65590000   131180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65240e+03    2.37305e+04    1.65819e+04    1.38367e+03   -4.21530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31059e+03    1.41020e+05    4.72913e+05   -2.77142e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93842e+04   -2.87034e+06    5.64539e+05   -2.30580e+06    6.58294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.07935e+02    1.38380e+00    4.60101e-06


DD  step 65594999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       65595000   131190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59553e+03    2.39072e+04    1.68210e+04    1.40703e+03   -4.32105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19489e+03    1.40760e+05    4.74098e+05   -2.76525e+04   -3.53362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98169e+04   -2.87299e+06    5.62671e+05   -2.31032e+06    6.58363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08431e+02   -2.07011e+02   -1.69675e+01    4.58647e-06


DD  step 65599999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       65600000   131200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33148e+03    2.38891e+04    1.66004e+04    1.38939e+03   -4.24310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.54496e+03    1.41384e+05    4.72169e+05   -2.77171e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97407e+04   -2.87052e+06    5.61958e+05   -2.30856e+06    6.58432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08040e+02   -2.07979e+02    3.87666e+01    4.53700e-06


DD  step 65604999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       65605000   131210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49773e+03    2.37668e+04    1.67490e+04    1.46742e+03   -4.19657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29245e+03    1.41200e+05    4.71174e+05   -2.76929e+04   -3.52480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93739e+04   -2.86717e+06    5.63938e+05   -2.30323e+06    6.58491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09125e+02   -2.07616e+02   -2.13376e+01    4.62363e-06


DD  step 65609999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       65610000   131220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62200e+03    2.35101e+04    1.65545e+04    1.44303e+03   -4.16280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37285e+03    1.40902e+05    4.69497e+05   -2.77149e+04   -3.52529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94253e+04   -2.86984e+06    5.61945e+05   -2.30790e+06    6.58560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08033e+02   -2.07946e+02   -8.71896e+01    4.54951e-06


DD  step 65614999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       65615000   131230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23780e+03    2.36910e+04    1.65838e+04    1.32260e+03   -4.11301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39611e+03    1.41437e+05    4.72733e+05   -2.77201e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93723e+04   -2.87169e+06    5.68221e+05   -2.30347e+06    6.58621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11473e+02   -2.08023e+02    3.73615e+01    4.61762e-06


DD  step 65619999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       65620000   131240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48542e+03    2.37444e+04    1.66110e+04    1.50816e+03   -4.16546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07784e+03    1.40768e+05    4.74684e+05   -2.76882e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92856e+04   -2.87131e+06    5.64491e+05   -2.30682e+06    6.58691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.07546e+02   -4.08585e-01    4.63738e-06


DD  step 65624999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       65625000   131250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30179e+03    2.36593e+04    1.64954e+04    1.44388e+03   -4.20282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36446e+03    1.41082e+05    4.74932e+05   -2.76797e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93876e+04   -2.87069e+06    5.65500e+05   -2.30519e+06    6.58755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.07419e+02    7.27814e+01    4.71347e-06


DD  step 65629999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       65630000   131260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69103e+03    2.36691e+04    1.65625e+04    1.43698e+03   -4.20454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25863e+03    1.40730e+05    4.74942e+05   -2.77387e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93066e+04   -2.87028e+06    5.65567e+05   -2.30472e+06    6.58823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.08302e+02    3.60572e+01    4.65811e-06


DD  step 65634999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       65635000   131270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52240e+03    2.38331e+04    1.66125e+04    1.38582e+03   -4.20814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40005e+03    1.40555e+05    4.71473e+05   -2.76876e+04   -3.52462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94778e+04   -2.86725e+06    5.64345e+05   -2.30291e+06    6.58889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.07536e+02    3.44707e+00    4.57206e-06


DD  step 65639999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       65640000   131280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54620e+03    2.42267e+04    1.66364e+04    1.51415e+03   -4.28148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21571e+03    1.40588e+05    4.75421e+05   -2.77055e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95687e+04   -2.87185e+06    5.68045e+05   -2.30380e+06    6.58959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11377e+02   -2.07805e+02    5.19185e+01    4.60982e-06


DD  step 65644999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       65645000   131290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41253e+03    2.42217e+04    1.64273e+04    1.44499e+03   -4.26510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43651e+03    1.40383e+05    4.78091e+05   -2.77531e+04   -3.53624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95134e+04   -2.87232e+06    5.67714e+05   -2.30461e+06    6.59027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11195e+02   -2.08518e+02    1.25501e+02    4.62104e-06


DD  step 65649999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       65650000   131300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46384e+03    2.42722e+04    1.64555e+04    1.37038e+03   -4.20633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25473e+03    1.41036e+05    4.71980e+05   -2.77201e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94079e+04   -2.87171e+06    5.65349e+05   -2.30636e+06    6.59093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.08024e+02   -1.43689e+01    4.73069e-06


DD  step 65654999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       65655000   131310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50043e+03    2.39129e+04    1.65754e+04    1.44742e+03   -4.16649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24960e+03    1.41037e+05    4.76606e+05   -2.77701e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93209e+04   -2.87125e+06    5.65850e+05   -2.30540e+06    6.59164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.08774e+02    1.19339e+02    4.86268e-06


DD  step 65659999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       65660000   131320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31154e+03    2.34794e+04    1.64772e+04    1.40799e+03   -4.09749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35649e+03    1.41667e+05    4.73067e+05   -2.77579e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93344e+04   -2.87428e+06    5.65791e+05   -2.30849e+06    6.59225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.08591e+02   -7.83102e+00    4.53659e-06


DD  step 65664999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       65665000   131330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30324e+03    2.41519e+04    1.65561e+04    1.40556e+03   -4.13802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40094e+03    1.41155e+05    4.69994e+05   -2.77085e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91233e+04   -2.87148e+06    5.65549e+05   -2.30593e+06    6.59296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.07849e+02   -5.20253e+01    4.65898e-06


DD  step 65669999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       65670000   131340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18355e+03    2.39972e+04    1.64058e+04    1.31460e+03   -4.16515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30685e+03    1.41477e+05    4.73184e+05   -2.77531e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94650e+04   -2.87190e+06    5.65430e+05   -2.30647e+06    6.59358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.08519e+02    2.92593e+01    4.62373e-06


DD  step 65674999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       65675000   131350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46355e+03    2.37854e+04    1.66852e+04    1.44734e+03   -4.25517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35291e+03    1.41036e+05    4.72799e+05   -2.76991e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94361e+04   -2.86902e+06    5.64121e+05   -2.30490e+06    6.59429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09226e+02   -2.07708e+02    1.15745e+01    4.59455e-06


DD  step 65679999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       65680000   131360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64120e+03    2.35250e+04    1.62219e+04    1.41756e+03   -4.09635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09197e+03    1.41325e+05    4.73566e+05   -2.77132e+04   -3.53142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94567e+04   -2.87199e+06    5.63207e+05   -2.30878e+06    6.59496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08725e+02   -2.07920e+02   -4.60553e+01    4.63026e-06


DD  step 65684999  vol min/aver 0.694  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       65685000   131370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42351e+03    2.39792e+04    1.64238e+04    1.44073e+03   -4.08353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18922e+03    1.41314e+05    4.71005e+05   -2.76652e+04   -3.52638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95579e+04   -2.86880e+06    5.66543e+05   -2.30225e+06    6.59558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.07201e+02   -2.77141e+01    4.73844e-06


DD  step 65689999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       65690000   131380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31187e+03    2.40804e+04    1.66617e+04    1.40387e+03   -4.07929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42491e+03    1.41006e+05    4.72287e+05   -2.77143e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94298e+04   -2.86992e+06    5.64605e+05   -2.30531e+06    6.59629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.07937e+02    1.09012e+01    4.60422e-06


DD  step 65694999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       65695000   131390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54204e+03    2.41673e+04    1.64369e+04    1.37744e+03   -4.16150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36337e+03    1.41583e+05    4.74235e+05   -2.76999e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96935e+04   -2.86883e+06    5.65315e+05   -2.30351e+06    6.59700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.07721e+02    3.22903e+01    4.63592e-06

Writing checkpoint, step 65697450 at Tue Sep 12 17:46:54 2023



DD  step 65699999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       65700000   131400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54514e+03    2.42975e+04    1.65251e+04    1.55495e+03   -4.11438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31166e+03    1.41099e+05    4.73489e+05   -2.76898e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96929e+04   -2.86621e+06    5.64342e+05   -2.30187e+06    6.59766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.07569e+02    4.18903e+01    4.62862e-06


DD  step 65704999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       65705000   131410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28540e+03    2.38809e+04    1.65479e+04    1.37409e+03   -4.11765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32808e+03    1.41531e+05    4.72203e+05   -2.77046e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94682e+04   -2.87067e+06    5.65689e+05   -2.30498e+06    6.59826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.07791e+02   -3.12839e+01    4.72977e-06


DD  step 65709999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       65710000   131420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89205e+03    2.42329e+04    1.64914e+04    1.31564e+03   -4.12943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17029e+03    1.40808e+05    4.70964e+05   -2.77629e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93420e+04   -2.86947e+06    5.65534e+05   -2.30394e+06    6.59894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.08666e+02   -2.54875e+01    4.63069e-06


DD  step 65714999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       65715000   131430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43097e+03    2.38439e+04    1.64318e+04    1.45742e+03   -4.26628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27669e+03    1.41671e+05    4.74102e+05   -2.76888e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92741e+04   -2.87111e+06    5.64027e+05   -2.30708e+06    6.59964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.07555e+02    2.55984e+01    4.51165e-06


DD  step 65719999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       65720000   131440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38448e+03    2.38518e+04    1.63962e+04    1.46035e+03   -4.10375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18831e+03    1.41304e+05    4.72289e+05   -2.77514e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93265e+04   -2.87132e+06    5.64411e+05   -2.30691e+06    6.60027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.08493e+02   -2.04126e+01    4.52997e-06


DD  step 65724999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       65725000   131450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51030e+03    2.32705e+04    1.64790e+04    1.35226e+03   -4.17598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48073e+03    1.40967e+05    4.73431e+05   -2.76831e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96031e+04   -2.87151e+06    5.67499e+05   -2.30401e+06    6.60091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11077e+02   -2.07469e+02    4.23044e+01    4.69758e-06


DD  step 65729999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       65730000   131460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52911e+03    2.39617e+04    1.64337e+04    1.45351e+03   -4.23446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27057e+03    1.40407e+05    4.74902e+05   -2.77040e+04   -3.53204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94799e+04   -2.87154e+06    5.65992e+05   -2.30554e+06    6.60161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.07782e+02    1.78655e+01    4.74418e-06


DD  step 65734999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       65735000   131470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57963e+03    2.40632e+04    1.66273e+04    1.41372e+03   -4.17533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39541e+03    1.40246e+05    4.70319e+05   -2.77087e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95787e+04   -2.86945e+06    5.65899e+05   -2.30355e+06    6.60224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07853e+02   -5.51612e+01    4.79190e-06


DD  step 65739999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       65740000   131480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47154e+03    2.34653e+04    1.64611e+04    1.42615e+03   -4.18135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30955e+03    1.40827e+05    4.73778e+05   -2.77283e+04   -3.53401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94889e+04   -2.87469e+06    5.64978e+05   -2.30971e+06    6.60299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.08146e+02   -8.33444e+00    4.71436e-06


DD  step 65744999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       65745000   131490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39854e+03    2.32811e+04    1.65385e+04    1.41422e+03   -4.21575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34314e+03    1.41505e+05    4.72781e+05   -2.77352e+04   -3.53240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94359e+04   -2.87365e+06    5.64713e+05   -2.30894e+06    6.60364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09550e+02   -2.08250e+02    5.79166e+00    4.61567e-06


DD  step 65749999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       65750000   131500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47049e+03    2.39210e+04    1.64215e+04    1.53576e+03   -4.10719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18398e+03    1.41594e+05    4.73360e+05   -2.77057e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90857e+04   -2.87098e+06    5.64069e+05   -2.30692e+06    6.60432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09197e+02   -2.07808e+02    1.97060e+00    4.67595e-06


DD  step 65754999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       65755000   131510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68850e+03    2.41889e+04    1.65475e+04    1.43740e+03   -4.15297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16312e+03    1.40977e+05    4.72665e+05   -2.77375e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95952e+04   -2.87045e+06    5.66516e+05   -2.30394e+06    6.60495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.08284e+02   -2.32466e+01    4.76533e-06


DD  step 65759999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       65760000   131520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38466e+03    2.38285e+04    1.64897e+04    1.40634e+03   -4.16377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30897e+03    1.41200e+05    4.72099e+05   -2.76859e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87008e+06    5.65358e+05   -2.30473e+06    6.60562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07512e+02    1.70847e+01    4.65684e-06


DD  step 65764999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       65765000   131530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37992e+03    2.39905e+04    1.65658e+04    1.44415e+03   -4.15620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29625e+03    1.41422e+05    4.71038e+05   -2.77238e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93004e+04   -2.87000e+06    5.63804e+05   -2.30620e+06    6.60626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09052e+02   -2.08079e+02   -1.58820e+01    4.71227e-06


DD  step 65769999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       65770000   131540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63230e+03    2.42716e+04    1.67077e+04    1.39487e+03   -4.19349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17848e+03    1.40840e+05    4.73816e+05   -2.77004e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96519e+04   -2.86860e+06    5.65869e+05   -2.30273e+06    6.60698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.07728e+02    1.25161e+01    4.83657e-06


DD  step 65774999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       65775000   131550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29639e+03    2.39427e+04    1.67052e+04    1.41204e+03   -4.14623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34246e+03    1.41204e+05    4.73030e+05   -2.76495e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93036e+04   -2.87020e+06    5.67050e+05   -2.30315e+06    6.60755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10832e+02   -2.06966e+02    1.59852e+01    4.79389e-06


DD  step 65779999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       65780000   131560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49103e+03    2.40512e+04    1.66136e+04    1.36436e+03   -4.17639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28004e+03    1.41396e+05    4.70599e+05   -2.77596e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92966e+04   -2.87067e+06    5.65004e+05   -2.30566e+06    6.60832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.08616e+02   -4.01124e+01    4.68501e-06


DD  step 65784999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       65785000   131570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59552e+03    2.35651e+04    1.65601e+04    1.31626e+03   -4.25071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26643e+03    1.41592e+05    4.70786e+05   -2.77353e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92282e+04   -2.87075e+06    5.66539e+05   -2.30422e+06    6.60892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.08251e+02   -4.93542e+01    4.76065e-06


DD  step 65789999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       65790000   131580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78890e+03    2.40073e+04    1.65714e+04    1.33137e+03   -4.23153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09646e+03    1.40825e+05    4.73304e+05   -2.77159e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93886e+04   -2.87104e+06    5.66250e+05   -2.30478e+06    6.60961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.07961e+02   -3.91374e+00    4.49954e-06


DD  step 65794999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       65795000   131590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57471e+03    2.38803e+04    1.67118e+04    1.47707e+03   -4.24334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30562e+03    1.41180e+05    4.70763e+05   -2.77257e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94931e+04   -2.86821e+06    5.65283e+05   -2.30293e+06    6.61032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08108e+02   -1.16377e+01    4.68265e-06


DD  step 65799999  vol min/aver 0.672  load imb.: force  3.2%  pme mesh/force 0.590
           Step           Time
       65800000   131600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31532e+03    2.39945e+04    1.66964e+04    1.52432e+03   -4.20428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34103e+03    1.41808e+05    4.73750e+05   -2.77017e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93665e+04   -2.87043e+06    5.66458e+05   -2.30397e+06    6.61095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.07747e+02    6.93291e+01    4.68309e-06


DD  step 65804999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.583
           Step           Time
       65805000   131610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64306e+03    2.41265e+04    1.67020e+04    1.50312e+03   -4.20038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32099e+03    1.41274e+05    4.68342e+05   -2.76869e+04   -3.52238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94031e+04   -2.86696e+06    5.64800e+05   -2.30215e+06    6.61162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.07526e+02   -1.05145e+02    4.78723e-06


DD  step 65809999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       65810000   131620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49182e+03    2.41132e+04    1.64732e+04    1.42538e+03   -4.17217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29959e+03    1.41783e+05    4.72525e+05   -2.76729e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94129e+04   -2.87138e+06    5.65464e+05   -2.30591e+06    6.61233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.07316e+02   -1.97422e+01    4.87442e-06


DD  step 65814999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       65815000   131630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59107e+03    2.40976e+04    1.65272e+04    1.34253e+03   -4.15085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33491e+03    1.41429e+05    4.71890e+05   -2.77064e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95222e+04   -2.86855e+06    5.66052e+05   -2.30250e+06    6.61294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.07818e+02   -4.84619e-02    4.71358e-06


DD  step 65819999  vol min/aver 0.692  load imb.: force  3.9%  pme mesh/force 0.580
           Step           Time
       65820000   131640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60376e+03    2.36644e+04    1.66043e+04    1.40300e+03   -4.27016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22819e+03    1.41725e+05    4.73904e+05   -2.77110e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96200e+04   -2.87050e+06    5.64911e+05   -2.30559e+06    6.61361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.07888e+02    4.24763e+01    4.81820e-06


DD  step 65824999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       65825000   131650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58389e+03    2.39850e+04    1.64987e+04    1.49507e+03   -4.22133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31757e+03    1.41466e+05    4.72331e+05   -2.77191e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95333e+04   -2.87137e+06    5.65184e+05   -2.30619e+06    6.61428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.08008e+02   -2.89709e+01    4.71349e-06

Writing checkpoint, step 65827000 at Tue Sep 12 18:01:54 2023



DD  step 65829999  vol min/aver 0.688  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       65830000   131660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67218e+03    2.40929e+04    1.66325e+04    1.54023e+03   -4.09276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47504e+03    1.41639e+05    4.70824e+05   -2.76989e+04   -3.52444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95859e+04   -2.86577e+06    5.67979e+05   -2.29780e+06    6.61496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11341e+02   -2.07706e+02    2.78813e+01    4.74695e-06


DD  step 65834999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       65835000   131670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42170e+03    2.38784e+04    1.66679e+04    1.31946e+03   -4.17246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23760e+03    1.40982e+05    4.70246e+05   -2.77074e+04   -3.52364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94793e+04   -2.86729e+06    5.67795e+05   -2.29950e+06    6.61560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11240e+02   -2.07833e+02   -2.04797e+01    4.77580e-06


DD  step 65839999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       65840000   131680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30331e+03    2.38917e+04    1.66137e+04    1.43365e+03   -4.18635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26740e+03    1.41561e+05    4.72476e+05   -2.77608e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92733e+04   -2.87408e+06    5.66368e+05   -2.30772e+06    6.61632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.08634e+02   -2.46743e+01    4.73592e-06


DD  step 65844999  vol min/aver 0.674  load imb.: force  3.6%  pme mesh/force 0.581
           Step           Time
       65845000   131690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57830e+03    2.38636e+04    1.65838e+04    1.49019e+03   -4.21715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15588e+03    1.41279e+05    4.74588e+05   -2.77049e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94704e+04   -2.87029e+06    5.64825e+05   -2.30546e+06    6.61702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.07795e+02    1.93336e+01    4.67853e-06


DD  step 65849999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       65850000   131700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72186e+03    2.37314e+04    1.66142e+04    1.33277e+03   -4.14858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27053e+03    1.41349e+05    4.72738e+05   -2.77325e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93964e+04   -2.87087e+06    5.64816e+05   -2.30605e+06    6.61773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.08209e+02   -2.80980e+00    4.65699e-06


DD  step 65854999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       65855000   131710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42301e+03    2.38674e+04    1.66147e+04    1.42886e+03   -4.13397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25699e+03    1.41209e+05    4.73046e+05   -2.76400e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97262e+04   -2.86699e+06    5.65734e+05   -2.30126e+06    6.61839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.06825e+02    2.32101e+01    4.63795e-06


DD  step 65859999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       65860000   131720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40602e+03    2.35618e+04    1.63590e+04    1.43731e+03   -4.26610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21644e+03    1.41287e+05    4.76259e+05   -2.77450e+04   -3.53898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94603e+04   -2.87700e+06    5.65357e+05   -2.31164e+06    6.61900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.08397e+02    4.83530e+01    4.60642e-06


DD  step 65864999  vol min/aver 0.656  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       65865000   131730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24154e+03    2.39723e+04    1.65671e+04    1.42193e+03   -4.17247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26717e+03    1.41426e+05    4.75456e+05   -2.77177e+04   -3.53469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94486e+04   -2.87278e+06    5.64789e+05   -2.30799e+06    6.61971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09592e+02   -2.07988e+02    2.42971e+01    4.67350e-06


DD  step 65869999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       65870000   131740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58307e+03    2.40377e+04    1.66778e+04    1.39476e+03   -4.21731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44965e+03    1.41161e+05    4.71947e+05   -2.76929e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95480e+04   -2.87024e+06    5.67339e+05   -2.30290e+06    6.62040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10990e+02   -2.07616e+02    1.33690e+01    4.73746e-06


DD  step 65874999  vol min/aver 0.671  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       65875000   131750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44392e+03    2.40943e+04    1.66364e+04    1.46245e+03   -4.14525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37874e+03    1.40924e+05    4.71723e+05   -2.77351e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94573e+04   -2.87006e+06    5.65885e+05   -2.30417e+06    6.62110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.08249e+02    3.10063e+01    4.61433e-06


DD  step 65879999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       65880000   131760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52012e+03    2.40204e+04    1.65428e+04    1.45384e+03   -4.11490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22506e+03    1.41650e+05    4.74969e+05   -2.77523e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94234e+04   -2.86939e+06    5.67380e+05   -2.30201e+06    6.62176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.08506e+02    8.13905e+01    4.73920e-06


DD  step 65884999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       65885000   131770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77348e+03    2.37400e+04    1.66488e+04    1.37823e+03   -4.20749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44179e+03    1.41917e+05    4.73660e+05   -2.77060e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94989e+04   -2.87169e+06    5.65121e+05   -2.30657e+06    6.62251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.07812e+02    2.30551e+01    4.51448e-06


DD  step 65889999  vol min/aver 0.665  load imb.: force  4.0%  pme mesh/force 0.591
           Step           Time
       65890000   131780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33633e+03    2.37508e+04    1.66283e+04    1.53139e+03   -4.15600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42836e+03    1.41577e+05    4.71696e+05   -2.77298e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97322e+04   -2.87048e+06    5.65900e+05   -2.30458e+06    6.62314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.08169e+02    5.31474e+00    4.81672e-06


DD  step 65894999  vol min/aver 0.687  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       65895000   131790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34812e+03    2.37267e+04    1.64492e+04    1.46642e+03   -4.21283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22057e+03    1.41595e+05    4.76066e+05   -2.77232e+04   -3.53542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94522e+04   -2.87303e+06    5.65427e+05   -2.30760e+06    6.62373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.08070e+02    6.00000e+01    4.76505e-06


DD  step 65899999  vol min/aver 0.679  load imb.: force  4.3%  pme mesh/force 0.587
           Step           Time
       65900000   131800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53273e+03    2.35873e+04    1.65418e+04    1.41302e+03   -4.18728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36477e+03    1.41176e+05    4.71503e+05   -2.77198e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94188e+04   -2.87054e+06    5.67318e+05   -2.30322e+06    6.62440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10978e+02   -2.08019e+02   -3.11022e+01    4.77407e-06


DD  step 65904999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       65905000   131810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55901e+03    2.39719e+04    1.65534e+04    1.37534e+03   -4.25096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26319e+03    1.40524e+05    4.75582e+05   -2.77501e+04   -3.53652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91740e+04   -2.87552e+06    5.65739e+05   -2.30978e+06    6.62511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.08474e+02    4.60523e+01    4.70571e-06


DD  step 65909999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       65910000   131820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45841e+03    2.35361e+04    1.65052e+04    1.43007e+03   -4.16434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35841e+03    1.41266e+05    4.70556e+05   -2.76549e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.87268e+06    5.64558e+05   -2.30812e+06    6.62582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.07047e+02   -1.13348e+02    4.76920e-06


DD  step 65914999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       65915000   131830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74458e+03    2.35768e+04    1.64393e+04    1.45723e+03   -4.24213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35667e+03    1.41071e+05    4.75165e+05   -2.77026e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96414e+04   -2.87118e+06    5.66764e+05   -2.30442e+06    6.62648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10675e+02   -2.07761e+02    5.98974e+01    4.82115e-06


DD  step 65919999  vol min/aver 0.687  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       65920000   131840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42678e+03    2.35957e+04    1.63929e+04    1.48799e+03   -4.13917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40034e+03    1.41496e+05    4.74623e+05   -2.76598e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96341e+04   -2.87088e+06    5.66618e+05   -2.30426e+06    6.62716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.07121e+02    5.22748e+01    4.87316e-06


DD  step 65924999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       65925000   131850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61004e+03    2.44147e+04    1.65449e+04    1.42084e+03   -4.24276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31113e+03    1.40494e+05    4.70749e+05   -2.76982e+04   -3.52553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96942e+04   -2.86823e+06    5.64533e+05   -2.30370e+06    6.62788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07696e+02   -2.08218e+01    4.71953e-06


DD  step 65929999  vol min/aver 0.688  load imb.: force  5.2%  pme mesh/force 0.593
           Step           Time
       65930000   131860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57720e+03    2.38093e+04    1.64592e+04    1.48257e+03   -4.20217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35041e+03    1.40983e+05    4.73899e+05   -2.77209e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94830e+04   -2.87054e+06    5.66704e+05   -2.30384e+06    6.62850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.08035e+02    6.50286e+01    4.83165e-06


DD  step 65934999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       65935000   131870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61002e+03    2.39269e+04    1.67230e+04    1.42611e+03   -4.16432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32849e+03    1.40835e+05    4.74328e+05   -2.77721e+04   -3.53504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91565e+04   -2.87464e+06    5.67051e+05   -2.30759e+06    6.62922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10832e+02   -2.08804e+02    3.88338e+01    4.68726e-06


DD  step 65939999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       65940000   131880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50059e+03    2.32831e+04    1.65227e+04    1.49369e+03   -4.02779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33692e+03    1.41647e+05    4.72301e+05   -2.77782e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93183e+04   -2.87266e+06    5.63234e+05   -2.30942e+06    6.62988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08740e+02   -2.08895e+02    4.78826e+01    4.71987e-06


DD  step 65944999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       65945000   131890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81398e+03    2.38376e+04    1.64620e+04    1.37304e+03   -4.24209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26536e+03    1.40922e+05    4.73468e+05   -2.76936e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95604e+04   -2.87207e+06    5.63218e+05   -2.30885e+06    6.63056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08731e+02   -2.07627e+02   -2.04186e+01    4.71232e-06


DD  step 65949999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       65950000   131900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57638e+03    2.40965e+04    1.65720e+04    1.40295e+03   -4.17069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17726e+03    1.41242e+05    4.72072e+05   -2.77228e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95181e+04   -2.87066e+06    5.66966e+05   -2.30370e+06    6.63128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.08064e+02   -2.93145e+01    4.74829e-06


DD  step 65954999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       65955000   131910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67917e+03    2.37447e+04    1.63962e+04    1.33298e+03   -4.12356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16889e+03    1.40857e+05    4.73854e+05   -2.77198e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95677e+04   -2.86847e+06    5.64878e+05   -2.30359e+06    6.63190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.08018e+02    7.13387e+01    4.72761e-06

Writing checkpoint, step 65955350 at Tue Sep 12 18:16:54 2023



DD  step 65959999  vol min/aver 0.662  load imb.: force  4.1%  pme mesh/force 0.572
           Step           Time
       65960000   131920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45261e+03    2.37649e+04    1.66820e+04    1.50277e+03   -4.22428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33776e+03    1.40554e+05    4.71034e+05   -2.76730e+04   -3.52447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93265e+04   -2.86771e+06    5.64996e+05   -2.30271e+06    6.63255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.07319e+02   -3.03145e+01    4.67859e-06


DD  step 65964999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       65965000   131930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57646e+03    2.38614e+04    1.65313e+04    1.37234e+03   -4.19176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19495e+03    1.40999e+05    4.73219e+05   -2.77186e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93375e+04   -2.87021e+06    5.63697e+05   -2.30652e+06    6.63326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.08001e+02   -1.76297e+00    4.62994e-06


DD  step 65969999  vol min/aver 0.644  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       65970000   131940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57051e+03    2.40299e+04    1.64335e+04    1.36534e+03   -4.14233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37806e+03    1.40939e+05    4.73344e+05   -2.77532e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92120e+04   -2.87128e+06    5.65251e+05   -2.30603e+06    6.63391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.08520e+02    5.12852e+01    4.70939e-06


DD  step 65974999  vol min/aver 0.672  load imb.: force  1.9%  pme mesh/force 0.570
           Step           Time
       65975000   131950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64593e+03    2.40161e+04    1.67034e+04    1.51881e+03   -4.22773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35802e+03    1.40698e+05    4.73708e+05   -2.77277e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96549e+04   -2.87284e+06    5.68874e+05   -2.30396e+06    6.63455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11831e+02   -2.08138e+02    2.25816e+01    4.84934e-06


DD  step 65979999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       65980000   131960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71757e+03    2.40436e+04    1.65807e+04    1.44651e+03   -4.19683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20325e+03    1.40750e+05    4.73095e+05   -2.77062e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94265e+04   -2.87130e+06    5.64321e+05   -2.30698e+06    6.63523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.07815e+02   -4.81666e+01    4.70035e-06


DD  step 65984999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       65985000   131970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53544e+03    2.41430e+04    1.64302e+04    1.51369e+03   -4.22976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17206e+03    1.40590e+05    4.75985e+05   -2.76965e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.86994e+06    5.64794e+05   -2.30515e+06    6.63590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.07670e+02    2.54123e+01    4.71488e-06


DD  step 65989999  vol min/aver 0.642  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       65990000   131980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31636e+03    2.38740e+04    1.65521e+04    1.45886e+03   -4.04470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37500e+03    1.41000e+05    4.74357e+05   -2.77464e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93931e+04   -2.87093e+06    5.63877e+05   -2.30705e+06    6.63659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09092e+02   -2.08419e+02    6.93838e+01    4.56956e-06


DD  step 65994999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       65995000   131990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57335e+03    2.34862e+04    1.63590e+04    1.47031e+03   -4.14153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32804e+03    1.41103e+05    4.72411e+05   -2.77212e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95650e+04   -2.87327e+06    5.64605e+05   -2.30867e+06    6.63722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.08039e+02   -5.31014e+01    4.74250e-06


DD  step 65999999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       66000000   132000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56135e+03    2.38324e+04    1.64730e+04    1.44805e+03   -4.12789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27935e+03    1.41014e+05    4.70329e+05   -2.77099e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94123e+04   -2.87114e+06    5.64697e+05   -2.30644e+06    6.63790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.07870e+02   -5.77397e+01    4.63666e-06


DD  step 66004999  vol min/aver 0.653  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       66005000   132010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54466e+03    2.37530e+04    1.63657e+04    1.44162e+03   -4.04814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31999e+03    1.41499e+05    4.73280e+05   -2.77283e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91747e+04   -2.87217e+06    5.63489e+05   -2.30868e+06    6.63860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08879e+02   -2.08147e+02    1.69459e+01    4.59338e-06


DD  step 66009999  vol min/aver 0.683  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       66010000   132020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45529e+03    2.37759e+04    1.64768e+04    1.36791e+03   -4.10627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25164e+03    1.41389e+05    4.67585e+05   -2.76659e+04   -3.52476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94600e+04   -2.87077e+06    5.64891e+05   -2.30587e+06    6.63920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.07212e+02   -1.00552e+02    4.64740e-06


DD  step 66014999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       66015000   132030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35180e+03    2.40333e+04    1.66770e+04    1.44219e+03   -4.07897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24429e+03    1.41255e+05    4.71446e+05   -2.77494e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95239e+04   -2.87235e+06    5.64901e+05   -2.30744e+06    6.63992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.08462e+02   -1.98071e+01    4.64810e-06


DD  step 66019999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       66020000   132040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18562e+03    2.35501e+04    1.65243e+04    1.36280e+03   -4.29506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24770e+03    1.41723e+05    4.72180e+05   -2.77206e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92090e+04   -2.87323e+06    5.63565e+05   -2.30967e+06    6.64053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08921e+02   -2.08031e+02   -1.28620e+01    4.85119e-06


DD  step 66024999  vol min/aver 0.653  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       66025000   132050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61147e+03    2.34338e+04    1.64345e+04    1.42806e+03   -4.15740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24124e+03    1.41295e+05    4.72613e+05   -2.76853e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93859e+04   -2.86978e+06    5.63584e+05   -2.30619e+06    6.64123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08932e+02   -2.07503e+02   -1.08367e+01    4.68130e-06


DD  step 66029999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       66030000   132060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56903e+03    2.39954e+04    1.65669e+04    1.50337e+03   -4.27369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37126e+03    1.41393e+05    4.72383e+05   -2.76990e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96653e+04   -2.86736e+06    5.68148e+05   -2.29921e+06    6.64187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11433e+02   -2.07707e+02    1.96999e+01    4.60765e-06


DD  step 66034999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       66035000   132070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31072e+03    2.36054e+04    1.64712e+04    1.45077e+03   -4.10709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31790e+03    1.41529e+05    4.69468e+05   -2.76847e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96029e+04   -2.87143e+06    5.62716e+05   -2.30872e+06    6.64258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08455e+02   -2.07494e+02   -8.20561e+01    4.59940e-06


DD  step 66039999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       66040000   132080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50497e+03    2.38826e+04    1.64763e+04    1.46662e+03   -4.11696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27104e+03    1.40712e+05    4.73401e+05   -2.77230e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94879e+04   -2.87176e+06    5.63217e+05   -2.30855e+06    6.64326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08730e+02   -2.08066e+02    2.25625e+01    4.76543e-06


DD  step 66044999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       66045000   132090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53585e+03    2.36424e+04    1.66790e+04    1.41796e+03   -4.27732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26877e+03    1.41424e+05    4.72840e+05   -2.77757e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95205e+04   -2.86871e+06    5.64063e+05   -2.30465e+06    6.64392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.08857e+02    2.08213e+01    4.64566e-06


DD  step 66049999  vol min/aver 0.664  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       66050000   132100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44484e+03    2.35868e+04    1.65127e+04    1.40621e+03   -4.18920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44347e+03    1.41199e+05    4.75160e+05   -2.76873e+04   -3.53477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93188e+04   -2.87357e+06    5.64466e+05   -2.30911e+06    6.64456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09415e+02   -2.07531e+02    8.28467e+00    4.60801e-06


DD  step 66054999  vol min/aver 0.654  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       66055000   132110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59389e+03    2.41028e+04    1.66701e+04    1.51797e+03   -4.18309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25885e+03    1.41118e+05    4.71583e+05   -2.77061e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96712e+04   -2.86642e+06    5.65857e+05   -2.30057e+06    6.64523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.07813e+02    3.47100e+01    4.65600e-06


DD  step 66059999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       66060000   132120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79467e+03    2.37887e+04    1.64932e+04    1.40076e+03   -4.23428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22508e+03    1.41494e+05    4.73381e+05   -2.77185e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92772e+04   -2.87155e+06    5.65889e+05   -2.30566e+06    6.64593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.08000e+02   -2.38877e+01    4.56858e-06


DD  step 66064999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       66065000   132130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38695e+03    2.42580e+04    1.66565e+04    1.40933e+03   -4.20339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38371e+03    1.41438e+05    4.75446e+05   -2.77277e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95189e+04   -2.86958e+06    5.68181e+05   -2.30140e+06    6.64658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11451e+02   -2.08137e+02    1.05386e+02    4.57312e-06


DD  step 66069999  vol min/aver 0.650  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       66070000   132140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50548e+03    2.36926e+04    1.66899e+04    1.29225e+03   -4.30707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39767e+03    1.41439e+05    4.75595e+05   -2.76882e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94747e+04   -2.87185e+06    5.65585e+05   -2.30626e+06    6.64727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.07545e+02    6.06176e+01    4.66591e-06


DD  step 66074999  vol min/aver 0.666  load imb.: force  2.0%  pme mesh/force 0.594
           Step           Time
       66075000   132150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44840e+03    2.35830e+04    1.65233e+04    1.45169e+03   -4.26823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30887e+03    1.41196e+05    4.72341e+05   -2.76801e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95058e+04   -2.87310e+06    5.64623e+05   -2.30848e+06    6.64791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.07424e+02   -6.47750e+01    4.63572e-06


DD  step 66079999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       66080000   132160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62314e+03    2.40460e+04    1.65178e+04    1.40681e+03   -4.28738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34758e+03    1.40963e+05    4.74744e+05   -2.76915e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94649e+04   -2.86793e+06    5.67378e+05   -2.30055e+06    6.64861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11011e+02   -2.07595e+02    7.23047e+01    4.75512e-06

Writing checkpoint, step 66084950 at Tue Sep 12 18:31:54 2023



DD  step 66084999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       66085000   132170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74447e+03    2.43098e+04    1.65793e+04    1.41636e+03   -4.17848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29628e+03    1.40898e+05    4.72056e+05   -2.76855e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95159e+04   -2.86881e+06    5.66841e+05   -2.30197e+06    6.64931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.07505e+02    9.25766e-01    4.76795e-06


DD  step 66089999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       66090000   132180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64334e+03    2.38949e+04    1.65820e+04    1.41333e+03   -4.15084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45285e+03    1.41599e+05    4.72633e+05   -2.77486e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93220e+04   -2.86988e+06    5.67170e+05   -2.30271e+06    6.64997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10897e+02   -2.08451e+02    3.02924e+01    4.75568e-06


DD  step 66094999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       66095000   132190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62898e+03    2.36514e+04    1.65948e+04    1.41246e+03   -4.25281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35200e+03    1.41497e+05    4.74091e+05   -2.76915e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95951e+04   -2.86848e+06    5.65495e+05   -2.30299e+06    6.65068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.07594e+02    4.19108e+01    4.69217e-06


DD  step 66099999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       66100000   132200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62612e+03    2.39513e+04    1.66049e+04    1.44196e+03   -4.18576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21545e+03    1.41154e+05    4.71108e+05   -2.77452e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94162e+04   -2.87198e+06    5.66189e+05   -2.30580e+06    6.65134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.08399e+02   -3.90697e+01    4.68086e-06


DD  step 66104999  vol min/aver 0.652  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       66105000   132210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55296e+03    2.40129e+04    1.66122e+04    1.51216e+03   -4.18661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39328e+03    1.41306e+05    4.74449e+05   -2.77732e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97738e+04   -2.86975e+06    5.66634e+05   -2.30312e+06    6.65202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.08820e+02    9.67346e+01    4.74515e-06


DD  step 66109999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       66110000   132220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27388e+03    2.39581e+04    1.66692e+04    1.38931e+03   -4.31025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43905e+03    1.41325e+05    4.72346e+05   -2.76789e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96600e+04   -2.87059e+06    5.65990e+05   -2.30460e+06    6.65271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.07406e+02    3.38310e+01    4.73592e-06


DD  step 66114999  vol min/aver 0.652  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       66115000   132230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46298e+03    2.37096e+04    1.66777e+04    1.41327e+03   -4.25383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38423e+03    1.41711e+05    4.72509e+05   -2.76528e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95922e+04   -2.86920e+06    5.67564e+05   -2.30164e+06    6.65334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11113e+02   -2.07016e+02    1.56050e+00    4.91354e-06


DD  step 66119999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       66120000   132240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62993e+03    2.39458e+04    1.67587e+04    1.49075e+03   -4.33393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33687e+03    1.41042e+05    4.73118e+05   -2.77203e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94566e+04   -2.87106e+06    5.66389e+05   -2.30467e+06    6.65406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.08026e+02    4.76275e+01    4.76698e-06


DD  step 66124999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       66125000   132250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52711e+03    2.38275e+04    1.64767e+04    1.49909e+03   -4.12288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24209e+03    1.41224e+05    4.75370e+05   -2.77711e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91990e+04   -2.87211e+06    5.64831e+05   -2.30727e+06    6.65473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.08788e+02    9.50802e+01    4.57759e-06


DD  step 66129999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       66130000   132260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39121e+03    2.41564e+04    1.65817e+04    1.38964e+03   -4.20389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18099e+03    1.41293e+05    4.72754e+05   -2.77075e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93995e+04   -2.87195e+06    5.64841e+05   -2.30711e+06    6.65539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07834e+02   -3.48906e+01    4.63724e-06


DD  step 66134999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       66135000   132270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37387e+03    2.38550e+04    1.67436e+04    1.43073e+03   -4.15740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26050e+03    1.41821e+05    4.72914e+05   -2.77202e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92360e+04   -2.86965e+06    5.66578e+05   -2.30307e+06    6.65601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10573e+02   -2.08025e+02    6.28643e+01    4.72704e-06


DD  step 66139999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       66140000   132280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13435e+03    2.45367e+04    1.65629e+04    1.40368e+03   -4.33334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33268e+03    1.40955e+05    4.70943e+05   -2.77124e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96321e+04   -2.86987e+06    5.65767e+05   -2.30410e+06    6.65671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.07908e+02   -2.52122e+01    4.74979e-06


DD  step 66144999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       66145000   132290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53008e+03    2.36671e+04    1.65049e+04    1.37482e+03   -4.30670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30724e+03    1.41399e+05    4.71821e+05   -2.77313e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92774e+04   -2.87163e+06    5.66064e+05   -2.30557e+06    6.65732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.08192e+02   -1.69541e+01    4.72302e-06


DD  step 66149999  vol min/aver 0.669  load imb.: force  3.6%  pme mesh/force 0.585
           Step           Time
       66150000   132300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45698e+03    2.41687e+04    1.65109e+04    1.40319e+03   -4.27207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34299e+03    1.41522e+05    4.71657e+05   -2.77240e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93746e+04   -2.87105e+06    5.65378e+05   -2.30567e+06    6.65807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.08083e+02   -1.11326e+01    4.62425e-06


DD  step 66154999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       66155000   132310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33654e+03    2.37365e+04    1.63763e+04    1.44187e+03   -4.07682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33478e+03    1.41524e+05    4.70103e+05   -2.77502e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.87134e+06    5.66136e+05   -2.30521e+06    6.65868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.08474e+02   -8.16331e+00    4.74823e-06


DD  step 66159999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       66160000   132320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91626e+03    2.39597e+04    1.66524e+04    1.49018e+03   -4.25567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13679e+03    1.41212e+05    4.70446e+05   -2.76807e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94726e+04   -2.86980e+06    5.67776e+05   -2.30202e+06    6.65938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11229e+02   -2.07432e+02   -1.16078e+02    4.77242e-06


DD  step 66164999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       66165000   132330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64337e+03    2.43738e+04    1.67600e+04    1.50880e+03   -4.27029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39659e+03    1.41345e+05    4.72776e+05   -2.77377e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93122e+04   -2.86840e+06    5.67164e+05   -2.30124e+06    6.66011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10894e+02   -2.08287e+02    4.80205e+01    4.70587e-06


DD  step 66169999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       66170000   132340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54424e+03    2.38032e+04    1.67002e+04    1.46529e+03   -4.21510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20421e+03    1.41856e+05    4.69943e+05   -2.77280e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93179e+04   -2.87133e+06    5.66988e+05   -2.30434e+06    6.66071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10797e+02   -2.08142e+02   -1.09508e+02    4.68627e-06


DD  step 66174999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       66175000   132350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33683e+03    2.42082e+04    1.66725e+04    1.39507e+03   -4.28226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39236e+03    1.41827e+05    4.71160e+05   -2.77251e+04   -3.52804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94136e+04   -2.86964e+06    5.65836e+05   -2.30380e+06    6.66144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.08099e+02    7.51229e+01    4.67886e-06


DD  step 66179999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       66180000   132360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76891e+03    2.35911e+04    1.67239e+04    1.46702e+03   -4.27027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28469e+03    1.41213e+05    4.71089e+05   -2.77237e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96249e+04   -2.87321e+06    5.67018e+05   -2.30620e+06    6.66208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10814e+02   -2.08078e+02   -7.78337e+01    4.75423e-06


DD  step 66184999  vol min/aver 0.640  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       66185000   132370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81997e+03    2.35178e+04    1.65679e+04    1.41762e+03   -4.19437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30323e+03    1.41246e+05    4.72363e+05   -2.77291e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94405e+04   -2.87051e+06    5.64424e+05   -2.30609e+06    6.66273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.08158e+02   -2.50209e+00    4.64302e-06


DD  step 66189999  vol min/aver 0.647  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       66190000   132380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37476e+03    2.37040e+04    1.65883e+04    1.38574e+03   -4.26544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39964e+03    1.41951e+05    4.74574e+05   -2.77420e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95643e+04   -2.86985e+06    5.65786e+05   -2.30406e+06    6.66342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.08352e+02    1.05670e+02    4.64813e-06


DD  step 66194999  vol min/aver 0.647  load imb.: force  1.9%  pme mesh/force 0.568
           Step           Time
       66195000   132390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49774e+03    2.36394e+04    1.67174e+04    1.48168e+03   -4.05406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18704e+03    1.41007e+05    4.71728e+05   -2.76944e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95884e+04   -2.87079e+06    5.63790e+05   -2.30700e+06    6.66408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09044e+02   -2.07639e+02   -8.62433e+01    4.45029e-06


DD  step 66199999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       66200000   132400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45105e+03    2.40123e+04    1.68069e+04    1.40884e+03   -4.29457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25374e+03    1.41547e+05    4.71344e+05   -2.77013e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94321e+04   -2.86931e+06    5.65283e+05   -2.30403e+06    6.66472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.07741e+02   -2.79433e+01    4.66270e-06


DD  step 66204999  vol min/aver 0.642  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       66205000   132410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43193e+03    2.36288e+04    1.68084e+04    1.44735e+03   -4.15898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38983e+03    1.41295e+05    4.76452e+05   -2.77377e+04   -3.53591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92728e+04   -2.87308e+06    5.66175e+05   -2.30691e+06    6.66543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.08287e+02    1.23150e+02    4.63987e-06


DD  step 66209999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       66210000   132420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48751e+03    2.39597e+04    1.67058e+04    1.34343e+03   -4.11283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28850e+03    1.41341e+05    4.74035e+05   -2.76913e+04   -3.53175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95395e+04   -2.87085e+06    5.64826e+05   -2.30603e+06    6.66612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.07592e+02    3.34672e+01    4.58895e-06

Writing checkpoint, step 66214650 at Tue Sep 12 18:46:54 2023



DD  step 66214999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       66215000   132430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58477e+03    2.39202e+04    1.66674e+04    1.48133e+03   -4.13425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32491e+03    1.41381e+05    4.76237e+05   -2.76882e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93268e+04   -2.86973e+06    5.67896e+05   -2.30183e+06    6.66674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.07545e+02    1.05467e+02    4.60401e-06


DD  step 66219999  vol min/aver 0.660  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       66220000   132440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42364e+03    2.37978e+04    1.66407e+04    1.41798e+03   -4.34016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33111e+03    1.41802e+05    4.70799e+05   -2.77182e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96049e+04   -2.86810e+06    5.66413e+05   -2.30168e+06    6.66744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07995e+02   -2.50110e+01    4.72877e-06


DD  step 66224999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       66225000   132450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70596e+03    2.38788e+04    1.66014e+04    1.43634e+03   -4.34828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08081e+03    1.41090e+05    4.72174e+05   -2.76939e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96316e+04   -2.86964e+06    5.68266e+05   -2.30137e+06    6.66807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11498e+02   -2.07630e+02   -3.64772e+01    4.74442e-06


DD  step 66229999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       66230000   132460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55253e+03    2.39711e+04    1.66657e+04    1.37170e+03   -4.14719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18627e+03    1.41850e+05    4.72783e+05   -2.77251e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95156e+04   -2.86956e+06    5.65159e+05   -2.30440e+06    6.66880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.08098e+02    2.27237e+00    4.65918e-06


DD  step 66234999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       66235000   132470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33537e+03    2.40673e+04    1.65650e+04    1.42157e+03   -4.12782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23291e+03    1.40988e+05    4.69222e+05   -2.76739e+04   -3.52607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96999e+04   -2.87034e+06    5.65923e+05   -2.30442e+06    6.66946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.07332e+02   -6.25226e+01    4.54936e-06


DD  step 66239999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       66240000   132480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39976e+03    2.38020e+04    1.64812e+04    1.45337e+03   -4.18105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19292e+03    1.41637e+05    4.70996e+05   -2.77157e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94303e+04   -2.87200e+06    5.66482e+05   -2.30551e+06    6.67012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.07957e+02   -5.46321e+01    4.71395e-06


DD  step 66244999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       66245000   132490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52190e+03    2.47263e+04    1.64657e+04    1.41768e+03   -4.16755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17881e+03    1.41003e+05    4.71636e+05   -2.76825e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95872e+04   -2.87013e+06    5.65712e+05   -2.30442e+06    6.67082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07460e+02   -2.24319e+01    4.52737e-06


DD  step 66249999  vol min/aver 0.639  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       66250000   132500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34865e+03    2.33767e+04    1.66399e+04    1.45374e+03   -4.05757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31739e+03    1.41498e+05    4.73001e+05   -2.77056e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94743e+04   -2.87279e+06    5.64075e+05   -2.30871e+06    6.67142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09200e+02   -2.07805e+02   -2.54000e+01    4.71756e-06


DD  step 66254999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       66255000   132510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58696e+03    2.39638e+04    1.66719e+04    1.50107e+03   -4.15305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28178e+03    1.40826e+05    4.73986e+05   -2.77360e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92360e+04   -2.87067e+06    5.66146e+05   -2.30453e+06    6.67212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.08262e+02    1.71067e+01    4.65070e-06


DD  step 66259999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       66260000   132520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50865e+03    2.43187e+04    1.65842e+04    1.43893e+03   -4.25586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34606e+03    1.41548e+05    4.73503e+05   -2.76937e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96048e+04   -2.87093e+06    5.66848e+05   -2.30409e+06    6.67279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.07629e+02    8.45795e+00    4.65372e-06


DD  step 66264999  vol min/aver 0.652  load imb.: force  3.7%  pme mesh/force 0.599
           Step           Time
       66265000   132530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40907e+03    2.43486e+04    1.67536e+04    1.37905e+03   -4.30514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09189e+03    1.40939e+05    4.71803e+05   -2.77203e+04   -3.52669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96737e+04   -2.86832e+06    5.63230e+05   -2.30509e+06    6.67344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08737e+02   -2.08026e+02   -3.26915e+01    4.53925e-06


DD  step 66269999  vol min/aver 0.651  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       66270000   132540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57568e+03    2.41483e+04    1.64777e+04    1.40709e+03   -4.23435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22707e+03    1.41464e+05    4.72109e+05   -2.77248e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96605e+04   -2.87123e+06    5.63290e+05   -2.30794e+06    6.67416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08770e+02   -2.08093e+02   -6.16631e+01    4.59153e-06


DD  step 66274999  vol min/aver 0.633  load imb.: force  2.2%  pme mesh/force 0.579
           Step           Time
       66275000   132550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63191e+03    2.36255e+04    1.66545e+04    1.40543e+03   -4.27474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22576e+03    1.41241e+05    4.73388e+05   -2.77362e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95029e+04   -2.87187e+06    5.65484e+05   -2.30639e+06    6.67475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.08265e+02   -6.30779e+00    4.69596e-06


DD  step 66279999  vol min/aver 0.676  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       66280000   132560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32967e+03    2.38172e+04    1.66222e+04    1.46413e+03   -4.22651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27895e+03    1.41411e+05    4.76220e+05   -2.77471e+04   -3.53528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94005e+04   -2.87271e+06    5.62620e+05   -2.31010e+06    6.67545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08403e+02   -2.08428e+02    1.24878e+02    4.55096e-06


DD  step 66284999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       66285000   132570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36732e+03    2.36639e+04    1.66908e+04    1.46047e+03   -4.19454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31050e+03    1.41057e+05    4.74238e+05   -2.76602e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95071e+04   -2.87030e+06    5.65700e+05   -2.30460e+06    6.67605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.07127e+02    4.63488e+01    4.76476e-06


DD  step 66289999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       66290000   132580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53891e+03    2.35418e+04    1.65766e+04    1.44726e+03   -4.23140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22272e+03    1.41120e+05    4.74607e+05   -2.76704e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94836e+04   -2.86830e+06    5.66220e+05   -2.30208e+06    6.67672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.07279e+02    3.38480e+01    4.59537e-06


DD  step 66294999  vol min/aver 0.670  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       66295000   132590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77048e+03    2.37711e+04    1.66402e+04    1.38507e+03   -4.24865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16000e+03    1.40778e+05    4.73536e+05   -2.77239e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95362e+04   -2.87056e+06    5.64790e+05   -2.30577e+06    6.67740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09592e+02   -2.08081e+02   -2.93649e+01    4.57311e-06


DD  step 66299999  vol min/aver 0.658  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       66300000   132600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60813e+03    2.39817e+04    1.65510e+04    1.40799e+03   -4.23624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28998e+03    1.41219e+05    4.70209e+05   -2.77327e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93679e+04   -2.87357e+06    5.64921e+05   -2.30864e+06    6.67806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.08212e+02   -5.21007e+01    4.56349e-06


DD  step 66304999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       66305000   132610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68748e+03    2.39790e+04    1.65440e+04    1.53155e+03   -4.21320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35475e+03    1.40703e+05    4.69232e+05   -2.77023e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92531e+04   -2.86997e+06    5.62765e+05   -2.30720e+06    6.67871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08482e+02   -2.07757e+02   -8.97605e+01    4.78411e-06


DD  step 66309999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       66310000   132620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43181e+03    2.35903e+04    1.65719e+04    1.34946e+03   -4.18226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25164e+03    1.41069e+05    4.74597e+05   -2.77144e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96365e+04   -2.87112e+06    5.62777e+05   -2.30834e+06    6.67934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08489e+02   -2.07938e+02    3.82498e+01    4.57077e-06


DD  step 66314999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       66315000   132630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32046e+03    2.38855e+04    1.66725e+04    1.43834e+03   -4.24714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28250e+03    1.41596e+05    4.68308e+05   -2.76646e+04   -3.52525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95177e+04   -2.87014e+06    5.64055e+05   -2.30608e+06    6.68008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.07193e+02   -1.06117e+02    4.64301e-06


DD  step 66319999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       66320000   132640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64667e+03    2.38302e+04    1.66596e+04    1.52713e+03   -4.34970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36233e+03    1.41462e+05    4.72877e+05   -2.76893e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95516e+04   -2.87059e+06    5.67364e+05   -2.30322e+06    6.68072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11004e+02   -2.07562e+02    3.26738e+00    4.65011e-06


DD  step 66324999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       66325000   132650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75594e+03    2.42395e+04    1.65718e+04    1.51401e+03   -4.17624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27093e+03    1.40936e+05    4.70865e+05   -2.77242e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95223e+04   -2.87014e+06    5.66113e+05   -2.30403e+06    6.68142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.08085e+02   -4.42551e+01    4.61700e-06


DD  step 66329999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       66330000   132660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62013e+03    2.37580e+04    1.62841e+04    1.35741e+03   -4.10039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13348e+03    1.41285e+05    4.71933e+05   -2.76397e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92583e+04   -2.87070e+06    5.63564e+05   -2.30714e+06    6.68209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08920e+02   -2.06820e+02   -9.10349e+01    4.63270e-06


DD  step 66334999  vol min/aver 0.720  load imb.: force  7.9%  pme mesh/force 0.567
           Step           Time
       66335000   132670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29940e+03    2.34948e+04    1.64587e+04    1.49155e+03   -4.12682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24804e+03    1.41814e+05    4.72015e+05   -2.77180e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97076e+04   -2.87082e+06    5.64592e+05   -2.30623e+06    6.68272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.07992e+02    1.97572e+01    4.71722e-06


DD  step 66339999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       66340000   132680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74027e+03    2.37831e+04    1.66378e+04    1.40084e+03   -4.10817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19892e+03    1.40864e+05    4.72971e+05   -2.77529e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92336e+04   -2.87187e+06    5.63478e+05   -2.30839e+06    6.68343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08873e+02   -2.08515e+02   -3.83478e+01    4.65537e-06

Writing checkpoint, step 66344100 at Tue Sep 12 19:01:54 2023



DD  step 66344999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       66345000   132690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66740e+03    2.44925e+04    1.66221e+04    1.44968e+03   -4.23965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11788e+03    1.41408e+05    4.72893e+05   -2.77930e+04   -3.53445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94419e+04   -2.87439e+06    5.65294e+05   -2.30909e+06    6.68412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.09118e+02   -3.23145e+01    4.55902e-06


DD  step 66349999  vol min/aver 0.653  load imb.: force  3.3%  pme mesh/force 0.595
           Step           Time
       66350000   132700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83537e+03    2.37382e+04    1.66223e+04    1.45264e+03   -4.30039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32408e+03    1.41653e+05    4.71277e+05   -2.76649e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94434e+04   -2.86914e+06    5.67344e+05   -2.30179e+06    6.68475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10993e+02   -2.07197e+02   -7.98753e+01    4.62095e-06


DD  step 66354999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       66355000   132710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66507e+03    2.38902e+04    1.65100e+04    1.49113e+03   -4.33783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28970e+03    1.40823e+05    4.72242e+05   -2.76790e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93886e+04   -2.87126e+06    5.67346e+05   -2.30392e+06    6.68540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10993e+02   -2.07408e+02   -6.02853e+01    4.58407e-06


DD  step 66359999  vol min/aver 0.650  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       66360000   132720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69754e+03    2.34656e+04    1.65875e+04    1.41070e+03   -4.18330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26550e+03    1.40920e+05    4.73016e+05   -2.77172e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95591e+04   -2.87219e+06    5.64234e+05   -2.30796e+06    6.68605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09287e+02   -2.07979e+02   -3.63832e+01    4.61154e-06


DD  step 66364999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       66365000   132730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34865e+03    2.36394e+04    1.64241e+04    1.35558e+03   -4.11960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25040e+03    1.41139e+05    4.75394e+05   -2.77179e+04   -3.53668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92970e+04   -2.87567e+06    5.63468e+05   -2.31220e+06    6.68672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08868e+02   -2.07990e+02    1.09835e+01    4.50054e-06


DD  step 66369999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       66370000   132740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81551e+03    2.35924e+04    1.66295e+04    1.34022e+03   -4.27885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19271e+03    1.41569e+05    4.72281e+05   -2.77299e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96254e+04   -2.87164e+06    5.65499e+05   -2.30614e+06    6.68742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.08170e+02   -4.59074e+01    4.57632e-06


DD  step 66374999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.577
           Step           Time
       66375000   132750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61577e+03    2.36006e+04    1.65962e+04    1.40490e+03   -4.17622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16363e+03    1.41848e+05    4.76094e+05   -2.77240e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93934e+04   -2.87113e+06    5.64798e+05   -2.30633e+06    6.68807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09597e+02   -2.08081e+02    5.32405e+01    4.64212e-06


DD  step 66379999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       66380000   132760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66853e+03    2.42484e+04    1.64374e+04    1.43937e+03   -4.24485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19051e+03    1.41250e+05    4.72612e+05   -2.77455e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96463e+04   -2.87027e+06    5.66049e+05   -2.30422e+06    6.68875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.08404e+02    3.70465e+01    4.63819e-06


DD  step 66384999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       66385000   132770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37303e+03    2.38635e+04    1.65351e+04    1.42710e+03   -4.24994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44827e+03    1.41652e+05    4.72571e+05   -2.76542e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94908e+04   -2.87268e+06    5.65573e+05   -2.30710e+06    6.68946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.07037e+02    7.01767e-01    4.53863e-06


DD  step 66389999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       66390000   132780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74324e+03    2.40585e+04    1.64726e+04    1.48891e+03   -4.19444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20494e+03    1.41489e+05    4.72458e+05   -2.77156e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95599e+04   -2.87026e+06    5.64444e+05   -2.30582e+06    6.69013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.07956e+02   -3.79214e+01    4.65059e-06


DD  step 66394999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       66395000   132790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32068e+03    2.40284e+04    1.66375e+04    1.46459e+03   -4.25280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27528e+03    1.41193e+05    4.72358e+05   -2.76941e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96533e+04   -2.86812e+06    5.64770e+05   -2.30335e+06    6.69074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.07634e+02   -5.15648e+00    4.49962e-06


DD  step 66399999  vol min/aver 0.656  load imb.: force  3.4%  pme mesh/force 0.558
           Step           Time
       66400000   132800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18380e+03    2.38737e+04    1.67227e+04    1.34172e+03   -4.30268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30987e+03    1.41786e+05    4.71099e+05   -2.76809e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96428e+04   -2.86835e+06    5.63403e+05   -2.30495e+06    6.69141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08832e+02   -2.07436e+02   -9.93567e+00    4.60378e-06


DD  step 66404999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       66405000   132810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64745e+03    2.35733e+04    1.65594e+04    1.41617e+03   -4.25039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42606e+03    1.41892e+05    4.71224e+05   -2.76837e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93052e+04   -2.87309e+06    5.68398e+05   -2.30469e+06    6.69207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11570e+02   -2.07478e+02   -9.09867e+01    4.63714e-06


DD  step 66409999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.575
           Step           Time
       66410000   132820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39012e+03    2.37970e+04    1.66002e+04    1.44304e+03   -4.36194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32458e+03    1.41786e+05    4.71260e+05   -2.76792e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93142e+04   -2.87192e+06    5.65310e+05   -2.30661e+06    6.69269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.07411e+02   -3.22897e+01    4.47033e-06


DD  step 66414999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       66415000   132830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58303e+03    2.40043e+04    1.64355e+04    1.41561e+03   -4.23114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25639e+03    1.41048e+05    4.74115e+05   -2.77614e+04   -3.53417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93731e+04   -2.87393e+06    5.66067e+05   -2.30787e+06    6.69340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.08643e+02    3.68734e+01    4.61191e-06


DD  step 66419999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       66420000   132840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81271e+03    2.43424e+04    1.64175e+04    1.38602e+03   -4.27364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29673e+03    1.40733e+05    4.77252e+05   -2.77886e+04   -3.53706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97035e+04   -2.87317e+06    5.66968e+05   -2.30621e+06    6.69407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10786e+02   -2.09051e+02    1.08544e+02    4.61143e-06


DD  step 66424999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       66425000   132850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53141e+03    2.40522e+04    1.66645e+04    1.41972e+03   -4.44020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34437e+03    1.41610e+05    4.71288e+05   -2.76929e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93361e+04   -2.87181e+06    5.67385e+05   -2.30443e+06    6.69472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11015e+02   -2.07615e+02   -2.44163e+01    4.53572e-06


DD  step 66429999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       66430000   132860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33545e+03    2.37118e+04    1.66179e+04    1.51628e+03   -4.32934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30497e+03    1.41072e+05    4.75284e+05   -2.77084e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94874e+04   -2.86904e+06    5.65914e+05   -2.30313e+06    6.69541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07849e+02    1.51189e+02    4.49472e-06


DD  step 66434999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.575
           Step           Time
       66435000   132870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20298e+03    2.41790e+04    1.66333e+04    1.43464e+03   -4.17073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19703e+03    1.41363e+05    4.71308e+05   -2.76989e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96446e+04   -2.86982e+06    5.64530e+05   -2.30529e+06    6.69607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.07706e+02   -4.59542e+01    4.68286e-06


DD  step 66439999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       66440000   132880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59532e+03    2.39071e+04    1.64699e+04    1.44983e+03   -4.11961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35103e+03    1.41567e+05    4.72885e+05   -2.77372e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95042e+04   -2.87072e+06    5.68048e+05   -2.30267e+06    6.69679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.08280e+02    3.74671e+01    4.62679e-06


DD  step 66444999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       66445000   132890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68413e+03    2.37519e+04    1.65030e+04    1.47319e+03   -4.18365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44093e+03    1.41438e+05    4.67909e+05   -2.76985e+04   -3.51984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96638e+04   -2.86486e+06    5.64344e+05   -2.30052e+06    6.69747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.07699e+02   -8.25255e+01    4.66844e-06


DD  step 66449999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       66450000   132900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79146e+03    2.44770e+04    1.65106e+04    1.45263e+03   -4.23483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32187e+03    1.41450e+05    4.70872e+05   -2.76795e+04   -3.52610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94739e+04   -2.86767e+06    5.65047e+05   -2.30262e+06    6.69816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.07416e+02   -8.47284e+00    4.55556e-06


DD  step 66454999  vol min/aver 0.706  load imb.: force  8.5%  pme mesh/force 0.584
           Step           Time
       66455000   132910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50511e+03    2.38917e+04    1.65318e+04    1.35650e+03   -4.14927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22861e+03    1.41754e+05    4.71902e+05   -2.77276e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93867e+04   -2.86973e+06    5.64534e+05   -2.30520e+06    6.69878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.08136e+02    2.15534e+01    4.78154e-06


DD  step 66459999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       66460000   132920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54332e+03    2.36855e+04    1.64289e+04    1.38893e+03   -4.17025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25154e+03    1.41597e+05    4.72449e+05   -2.77034e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95394e+04   -2.87215e+06    5.64268e+05   -2.30788e+06    6.69952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.07773e+02    3.34531e+00    4.55876e-06


DD  step 66464999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       66465000   132930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49180e+03    2.40689e+04    1.67590e+04    1.50442e+03   -4.23761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18727e+03    1.41465e+05    4.70113e+05   -2.76834e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95128e+04   -2.86925e+06    5.64116e+05   -2.30514e+06    6.70012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09223e+02   -2.07473e+02   -6.36383e+01    4.53647e-06


DD  step 66469999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       66470000   132940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54099e+03    2.36656e+04    1.65529e+04    1.43803e+03   -4.23696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35705e+03    1.41506e+05    4.69077e+05   -2.77406e+04   -3.52390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93282e+04   -2.86841e+06    5.61914e+05   -2.30650e+06    6.70079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08016e+02   -2.08331e+02   -1.83319e+01    4.48907e-06

Writing checkpoint, step 66473600 at Tue Sep 12 19:16:54 2023



DD  step 66474999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       66475000   132950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46797e+03    2.40986e+04    1.66311e+04    1.50286e+03   -4.22677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20966e+03    1.41658e+05    4.73083e+05   -2.76847e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94066e+04   -2.86973e+06    5.67099e+05   -2.30263e+06    6.70142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.07494e+02   -1.62332e+01    4.65556e-06


DD  step 66479999  vol min/aver 0.658  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       66480000   132960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69231e+03    2.36053e+04    1.64138e+04    1.47323e+03   -4.16762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31479e+03    1.41589e+05    4.73601e+05   -2.77481e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97235e+04   -2.87014e+06    5.66535e+05   -2.30360e+06    6.70205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.08444e+02    4.81017e+01    4.60436e-06


DD  step 66484999  vol min/aver 0.648  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       66485000   132970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56302e+03    2.41337e+04    1.65373e+04    1.47394e+03   -4.11937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11183e+03    1.41081e+05    4.69951e+05   -2.76987e+04   -3.52511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95095e+04   -2.86856e+06    5.65206e+05   -2.30336e+06    6.70272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.07702e+02   -5.55257e+01    4.48141e-06


DD  step 66489999  vol min/aver 0.662  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       66490000   132980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36028e+03    2.38355e+04    1.65975e+04    1.53068e+03   -4.18271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25041e+03    1.41349e+05    4.71115e+05   -2.77135e+04   -3.52905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93367e+04   -2.87157e+06    5.65122e+05   -2.30645e+06    6.70334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07925e+02   -5.98205e+01    4.46593e-06


DD  step 66494999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       66495000   132990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85534e+03    2.41304e+04    1.64960e+04    1.44592e+03   -4.17062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12329e+03    1.41319e+05    4.71698e+05   -2.76695e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94727e+04   -2.87037e+06    5.67386e+05   -2.30299e+06    6.70404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11015e+02   -2.07265e+02   -8.71057e+01    4.66594e-06


DD  step 66499999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       66500000   133000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35412e+03    2.41600e+04    1.64289e+04    1.47095e+03   -4.16481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19648e+03    1.41530e+05    4.70648e+05   -2.76422e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92995e+04   -2.87179e+06    5.66101e+05   -2.30569e+06    6.70468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.06857e+02   -1.06514e+02    4.65433e-06


DD  step 66504999  vol min/aver 0.656  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       66505000   133010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14640e+03    2.38062e+04    1.66734e+04    1.44596e+03   -4.11213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30588e+03    1.41819e+05    4.73523e+05   -2.77729e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95132e+04   -2.87007e+06    5.68535e+05   -2.30154e+06    6.70536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11646e+02   -2.08816e+02    9.85583e+01    4.66316e-06


DD  step 66509999  vol min/aver 0.658  load imb.: force  1.9%  pme mesh/force 0.571
           Step           Time
       66510000   133020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47615e+03    2.37698e+04    1.63137e+04    1.46924e+03   -4.26360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08549e+03    1.41677e+05    4.70057e+05   -2.76496e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94954e+04   -2.87245e+06    5.65944e+05   -2.30651e+06    6.70605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.06968e+02   -1.24946e+02    4.57634e-06


DD  step 66514999  vol min/aver 0.637  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       66515000   133030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74097e+03    2.35858e+04    1.66663e+04    1.48696e+03   -4.24603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34378e+03    1.41466e+05    4.69860e+05   -2.77514e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93988e+04   -2.87134e+06    5.66354e+05   -2.30499e+06    6.70673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10450e+02   -2.08492e+02   -5.47164e+01    4.53461e-06


DD  step 66519999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       66520000   133040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84250e+03    2.40521e+04    1.67241e+04    1.46126e+03   -4.22379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20109e+03    1.41272e+05    4.73870e+05   -2.77575e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96367e+04   -2.86747e+06    5.67100e+05   -2.30037e+06    6.70744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10859e+02   -2.08585e+02    4.01985e+01    4.59367e-06


DD  step 66524999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       66525000   133050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53740e+03    2.40831e+04    1.65444e+04    1.46577e+03   -4.23139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20154e+03    1.41148e+05    4.71086e+05   -2.77138e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94250e+04   -2.86926e+06    5.68110e+05   -2.30115e+06    6.70806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11413e+02   -2.07928e+02   -4.05276e+00    4.69241e-06


DD  step 66529999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       66530000   133060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67751e+03    2.30740e+04    1.65037e+04    1.47448e+03   -4.21392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32009e+03    1.41337e+05    4.71118e+05   -2.76998e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94741e+04   -2.87213e+06    5.66106e+05   -2.30603e+06    6.70870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.07720e+02   -6.95129e+01    4.55147e-06


DD  step 66534999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       66535000   133070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31373e+03    2.40140e+04    1.64774e+04    1.36897e+03   -4.23981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35194e+03    1.41191e+05    4.74058e+05   -2.77206e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93647e+04   -2.87079e+06    5.64474e+05   -2.30632e+06    6.70942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.08031e+02    9.90862e+01    4.56643e-06


DD  step 66539999  vol min/aver 0.656  load imb.: force  4.3%  pme mesh/force 0.573
           Step           Time
       66540000   133080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87827e+03    2.41118e+04    1.65010e+04    1.43326e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18403e+03    1.40934e+05    4.71391e+05   -2.77293e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96567e+04   -2.87115e+06    5.66578e+05   -2.30457e+06    6.71005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.08162e+02   -7.30956e+01    4.68536e-06


DD  step 66544999  vol min/aver 0.660  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       66545000   133090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44329e+03    2.39843e+04    1.68169e+04    1.48190e+03   -4.31559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30297e+03    1.41193e+05    4.71612e+05   -2.76971e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95199e+04   -2.86992e+06    5.64095e+05   -2.30583e+06    6.71074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09212e+02   -2.07679e+02   -3.25197e+01    4.47502e-06


DD  step 66549999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       66550000   133100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73581e+03    2.37422e+04    1.67637e+04    1.42663e+03   -4.25015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22881e+03    1.41093e+05    4.71875e+05   -2.77163e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93801e+04   -2.87185e+06    5.65583e+05   -2.30627e+06    6.71139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.07966e+02   -5.09160e+01    4.47080e-06


DD  step 66554999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       66555000   133110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70763e+03    2.40153e+04    1.65436e+04    1.38616e+03   -4.28743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14888e+03    1.41052e+05    4.73055e+05   -2.77186e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95545e+04   -2.87097e+06    5.64902e+05   -2.30606e+06    6.71206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.08001e+02    1.34161e+01    4.58901e-06


DD  step 66559999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.581
           Step           Time
       66560000   133120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20822e+03    2.38251e+04    1.65771e+04    1.40693e+03   -4.36902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27601e+03    1.41413e+05    4.74399e+05   -2.77563e+04   -3.53547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96805e+04   -2.87481e+06    5.66069e+05   -2.30874e+06    6.71267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.08567e+02    4.92971e+01    4.44411e-06


DD  step 66564999  vol min/aver 0.657  load imb.: force  1.8%  pme mesh/force 0.570
           Step           Time
       66565000   133130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46763e+03    2.41707e+04    1.66536e+04    1.36173e+03   -4.18389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32550e+03    1.41094e+05    4.70261e+05   -2.77186e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97052e+04   -2.86876e+06    5.66087e+05   -2.30268e+06    6.71340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.08001e+02    1.08025e+00    4.57495e-06


DD  step 66569999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       66570000   133140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73897e+03    2.40441e+04    1.64878e+04    1.44965e+03   -4.33429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27691e+03    1.41006e+05    4.75201e+05   -2.76957e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93601e+04   -2.87128e+06    5.63632e+05   -2.30765e+06    6.71411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08958e+02   -2.07658e+02    6.20047e+01    4.44666e-06


DD  step 66574999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       66575000   133150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26146e+03    2.39728e+04    1.64651e+04    1.46969e+03   -4.14467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23591e+03    1.41860e+05    4.72852e+05   -2.77287e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94280e+04   -2.87009e+06    5.64796e+05   -2.30529e+06    6.71471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.08152e+02    2.48916e+01    4.64425e-06


DD  step 66579999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       66580000   133160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40788e+03    2.37600e+04    1.65876e+04    1.33752e+03   -4.30353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24560e+03    1.41154e+05    4.72580e+05   -2.77001e+04   -3.53418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91604e+04   -2.87595e+06    5.63928e+05   -2.31202e+06    6.71539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.07724e+02   -9.50773e+01    4.58384e-06


DD  step 66584999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       66585000   133170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50335e+03    2.37944e+04    1.66109e+04    1.42132e+03   -4.24637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19701e+03    1.41472e+05    4.74266e+05   -2.77078e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97044e+04   -2.87337e+06    5.63877e+05   -2.30949e+06    6.71609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09092e+02   -2.07839e+02   -2.24759e+01    4.46066e-06


DD  step 66589999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       66590000   133180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42615e+03    2.41496e+04    1.65353e+04    1.30693e+03   -4.24510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35782e+03    1.41534e+05    4.72271e+05   -2.76758e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95337e+04   -2.86867e+06    5.67630e+05   -2.30104e+06    6.71670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.07360e+02    7.82097e+00    4.71785e-06


DD  step 66594999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       66595000   133190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52489e+03    2.36421e+04    1.65689e+04    1.43451e+03   -4.21056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22591e+03    1.41259e+05    4.70739e+05   -2.77176e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95451e+04   -2.86985e+06    5.68248e+05   -2.30161e+06    6.71738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11488e+02   -2.07986e+02   -5.67879e+01    4.61449e-06


DD  step 66599999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       66600000   133200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20904e+03    2.40667e+04    1.63533e+04    1.36118e+03   -4.13328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37302e+03    1.41396e+05    4.72422e+05   -2.77304e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93743e+04   -2.87149e+06    5.64689e+05   -2.30680e+06    6.71806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.08178e+02    1.63287e+01    4.48578e-06

Writing checkpoint, step 66603150 at Tue Sep 12 19:31:54 2023



DD  step 66604999  vol min/aver 0.664  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       66605000   133210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36181e+03    2.37506e+04    1.64918e+04    1.45156e+03   -4.08579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24675e+03    1.41511e+05    4.73681e+05   -2.77622e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94151e+04   -2.87383e+06    5.65684e+05   -2.30815e+06    6.71877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.08655e+02    7.64545e+01    4.55074e-06


DD  step 66609999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       66610000   133220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22159e+03    2.40446e+04    1.65400e+04    1.43782e+03   -4.18330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30667e+03    1.41774e+05    4.72766e+05   -2.76990e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95322e+04   -2.86986e+06    5.65348e+05   -2.30451e+06    6.71942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.07708e+02   -7.93497e+00    4.60922e-06


DD  step 66614999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       66615000   133230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63910e+03    2.36184e+04    1.66789e+04    1.48825e+03   -4.25227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41276e+03    1.41355e+05    4.73324e+05   -2.77559e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96993e+04   -2.87182e+06    5.64142e+05   -2.30768e+06    6.72013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.08560e+02    5.12800e+01    4.44781e-06


DD  step 66619999  vol min/aver 0.634  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       66620000   133240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55978e+03    2.34095e+04    1.67221e+04    1.50527e+03   -4.30183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27869e+03    1.41020e+05    4.75047e+05   -2.76497e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94369e+04   -2.86989e+06    5.64161e+05   -2.30573e+06    6.72075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09248e+02   -2.06969e+02    2.19570e+01    4.56668e-06


DD  step 66624999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       66625000   133250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39154e+03    2.41999e+04    1.65937e+04    1.46601e+03   -4.32041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30685e+03    1.41515e+05    4.70712e+05   -2.77001e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94842e+04   -2.87180e+06    5.65200e+05   -2.30660e+06    6.72147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.07723e+02   -5.77555e+01    4.54305e-06


DD  step 66629999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       66630000   133260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51839e+03    2.42564e+04    1.66888e+04    1.36633e+03   -4.26392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17551e+03    1.41896e+05    4.72380e+05   -2.77312e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93494e+04   -2.87099e+06    5.66976e+05   -2.30401e+06    6.72208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.08190e+02   -3.59149e+00    4.46153e-06


DD  step 66634999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.589
           Step           Time
       66635000   133270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54654e+03    2.37964e+04    1.66539e+04    1.46524e+03   -4.26172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20918e+03    1.41563e+05    4.75350e+05   -2.77818e+04   -3.53587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92862e+04   -2.87404e+06    5.62284e+05   -2.31176e+06    6.72281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08219e+02   -2.08949e+02    2.13961e+01    4.57215e-06


DD  step 66639999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       66640000   133280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39960e+03    2.36926e+04    1.67356e+04    1.50315e+03   -4.20741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35075e+03    1.41638e+05    4.71594e+05   -2.76806e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96729e+04   -2.87029e+06    5.66336e+05   -2.30395e+06    6.72340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.07432e+02   -4.50477e+01    4.54025e-06


DD  step 66644999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       66645000   133290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25620e+03    2.37415e+04    1.64050e+04    1.42495e+03   -4.25377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30501e+03    1.41795e+05    4.69870e+05   -2.77509e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94365e+04   -2.87220e+06    5.64743e+05   -2.30745e+06    6.72406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.08486e+02   -1.65592e+01    4.52690e-06


DD  step 66649999  vol min/aver 0.643  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       66650000   133300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70990e+03    2.36910e+04    1.66774e+04    1.42271e+03   -4.26605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23525e+03    1.41422e+05    4.74200e+05   -2.77115e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92026e+04   -2.86985e+06    5.66543e+05   -2.30331e+06    6.72475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.07895e+02    4.34187e+01    4.64347e-06


DD  step 66654999  vol min/aver 0.654  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       66655000   133310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55757e+03    2.41124e+04    1.65155e+04    1.41273e+03   -4.24384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30464e+03    1.41619e+05    4.72067e+05   -2.76640e+04   -3.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95848e+04   -2.86838e+06    5.64192e+05   -2.30418e+06    6.72542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09265e+02   -2.07184e+02   -4.56421e+01    4.53110e-06


DD  step 66659999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       66660000   133320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50930e+03    2.37978e+04    1.64011e+04    1.39602e+03   -4.19691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18628e+03    1.41205e+05    4.67924e+05   -2.76961e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95702e+04   -2.87421e+06    5.63718e+05   -2.31049e+06    6.72606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09005e+02   -2.07664e+02   -1.33479e+02    4.59652e-06


DD  step 66664999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       66665000   133330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27455e+03    2.35689e+04    1.67259e+04    1.30752e+03   -4.28930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20525e+03    1.41910e+05    4.73261e+05   -2.77019e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93309e+04   -2.87321e+06    5.65899e+05   -2.30731e+06    6.72671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07750e+02   -1.14867e+01    4.59147e-06


DD  step 66669999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       66670000   133340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50961e+03    2.36624e+04    1.65802e+04    1.37361e+03   -4.21766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29433e+03    1.41315e+05    4.74257e+05   -2.77254e+04   -3.53423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94589e+04   -2.87372e+06    5.64566e+05   -2.30916e+06    6.72742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.08102e+02    5.75311e+01    4.52819e-06


DD  step 66674999  vol min/aver 0.655  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       66675000   133350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30618e+03    2.40846e+04    1.65900e+04    1.43154e+03   -4.38739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31917e+03    1.41122e+05    4.71474e+05   -2.76912e+04   -3.52785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93492e+04   -2.87026e+06    5.64883e+05   -2.30537e+06    6.72810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.07591e+02   -7.82201e+00    4.52012e-06


DD  step 66679999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       66680000   133360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44397e+03    2.38266e+04    1.64635e+04    1.44167e+03   -4.20662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24481e+03    1.41272e+05    4.71459e+05   -2.77129e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94311e+04   -2.87120e+06    5.63157e+05   -2.30805e+06    6.72872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08697e+02   -2.07916e+02   -2.15009e+01    4.53960e-06


DD  step 66684999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       66685000   133370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21364e+03    2.39018e+04    1.67719e+04    1.45038e+03   -4.25095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23302e+03    1.41495e+05    4.72556e+05   -2.77423e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95271e+04   -2.87094e+06    5.63640e+05   -2.30730e+06    6.72944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08962e+02   -2.08357e+02    2.29749e+01    4.61959e-06


DD  step 66689999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       66690000   133380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44361e+03    2.38898e+04    1.65385e+04    1.43993e+03   -4.23178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34217e+03    1.41379e+05    4.71822e+05   -2.77361e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92576e+04   -2.87025e+06    5.65463e+05   -2.30479e+06    6.73006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.08263e+02    2.27601e+01    4.71234e-06


DD  step 66694999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       66695000   133390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84533e+03    2.41946e+04    1.65330e+04    1.41036e+03   -4.13572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21058e+03    1.41265e+05    4.73197e+05   -2.77723e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93048e+04   -2.87166e+06    5.65867e+05   -2.30580e+06    6.73070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.08807e+02   -2.78230e+01    4.55287e-06


DD  step 66699999  vol min/aver 0.672  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       66700000   133400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58811e+03    2.38510e+04    1.65722e+04    1.46954e+03   -4.12168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23799e+03    1.41212e+05    4.75418e+05   -2.77690e+04   -3.53539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93311e+04   -2.87360e+06    5.64936e+05   -2.30867e+06    6.73141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.08757e+02    7.28689e+01    4.65455e-06


DD  step 66704999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       66705000   133410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70099e+03    2.39856e+04    1.64073e+04    1.40056e+03   -4.16482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16650e+03    1.41330e+05    4.73465e+05   -2.77385e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96064e+04   -2.87045e+06    5.66497e+05   -2.30395e+06    6.73212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10528e+02   -2.08299e+02    2.73001e+01    4.57710e-06


DD  step 66709999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       66710000   133420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45179e+03    2.34778e+04    1.65095e+04    1.38518e+03   -4.15451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23138e+03    1.41666e+05    4.73243e+05   -2.76838e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96863e+04   -2.87407e+06    5.65910e+05   -2.30816e+06    6.73272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.07479e+02   -3.17276e+00    4.52836e-06


DD  step 66714999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       66715000   133430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50222e+03    2.35563e+04    1.65821e+04    1.46618e+03   -4.31219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33782e+03    1.41397e+05    4.69066e+05   -2.77472e+04   -3.52558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94901e+04   -2.87024e+06    5.66182e+05   -2.30406e+06    6.73334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.08430e+02   -2.09815e+01    4.48861e-06


DD  step 66719999  vol min/aver 0.703  load imb.: force  4.1%  pme mesh/force 0.585
           Step           Time
       66720000   133440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60534e+03    2.40406e+04    1.62888e+04    1.37983e+03   -4.14233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26347e+03    1.41326e+05    4.74787e+05   -2.76879e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96327e+04   -2.86983e+06    5.67696e+05   -2.30213e+06    6.73401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.07541e+02    2.38359e+01    4.63074e-06


DD  step 66724999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       66725000   133450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86277e+03    2.41389e+04    1.67474e+04    1.44024e+03   -4.38422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18715e+03    1.41198e+05    4.74754e+05   -2.77484e+04   -3.53216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94872e+04   -2.87047e+06    5.67822e+05   -2.30265e+06    6.73474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11254e+02   -2.08447e+02   -4.25560e+00    4.56574e-06


DD  step 66729999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       66730000   133460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53734e+03    2.38053e+04    1.65658e+04    1.30487e+03   -4.19022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32454e+03    1.41628e+05    4.75350e+05   -2.77434e+04   -3.53406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94232e+04   -2.87205e+06    5.64647e+05   -2.30740e+06    6.73541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.08373e+02    7.22444e+01    4.50447e-06

Writing checkpoint, step 66732750 at Tue Sep 12 19:46:54 2023



DD  step 66734999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       66735000   133470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50200e+03    2.45753e+04    1.65340e+04    1.40110e+03   -4.36693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24891e+03    1.40894e+05    4.73473e+05   -2.77236e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95238e+04   -2.86864e+06    5.67913e+05   -2.30073e+06    6.73607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11305e+02   -2.08076e+02    7.14230e+01    4.51440e-06


DD  step 66739999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       66740000   133480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46852e+03    2.37338e+04    1.64723e+04    1.38168e+03   -4.15178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24497e+03    1.41413e+05    4.69882e+05   -2.77221e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93326e+04   -2.87104e+06    5.66569e+05   -2.30447e+06    6.73669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.08053e+02   -5.75435e+01    4.55785e-06


DD  step 66744999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       66745000   133490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38919e+03    2.39881e+04    1.65864e+04    1.47773e+03   -4.22665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37458e+03    1.41709e+05    4.75350e+05   -2.77634e+04   -3.53671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93900e+04   -2.87444e+06    5.66264e+05   -2.30817e+06    6.73740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.08673e+02    8.35399e+01    4.67922e-06


DD  step 66749999  vol min/aver 0.657  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       66750000   133500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46388e+03    2.41803e+04    1.64542e+04    1.38991e+03   -4.24234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34321e+03    1.41138e+05    4.70632e+05   -2.76937e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95517e+04   -2.87201e+06    5.65295e+05   -2.30672e+06    6.73809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.07628e+02   -5.25591e+01    4.55305e-06


DD  step 66754999  vol min/aver 0.634  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       66755000   133510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39159e+03    2.36031e+04    1.65620e+04    1.39785e+03   -4.30247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19415e+03    1.41385e+05    4.75783e+05   -2.77405e+04   -3.53682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93382e+04   -2.87521e+06    5.63360e+05   -2.31185e+06    6.73872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08809e+02   -2.08330e+02    2.24529e+01    4.63494e-06


DD  step 66759999  vol min/aver 0.642  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       66760000   133520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27108e+03    2.41023e+04    1.66642e+04    1.42140e+03   -4.28967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31209e+03    1.41804e+05    4.72817e+05   -2.76540e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94257e+04   -2.86878e+06    5.67028e+05   -2.30176e+06    6.73941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.07033e+02   -7.82486e-01    4.47122e-06


DD  step 66764999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       66765000   133530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53976e+03    2.41002e+04    1.65054e+04    1.40660e+03   -4.08968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18582e+03    1.40889e+05    4.73948e+05   -2.77111e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92221e+04   -2.86967e+06    5.64538e+05   -2.30514e+06    6.74005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.07889e+02    3.39668e+01    4.48600e-06


DD  step 66769999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       66770000   133540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36322e+03    2.38099e+04    1.68054e+04    1.54851e+03   -4.20836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39099e+03    1.41474e+05    4.70049e+05   -2.76989e+04   -3.52247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96103e+04   -2.86533e+06    5.66792e+05   -2.29853e+06    6.74068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.07705e+02    8.99869e+00    4.66843e-06


DD  step 66774999  vol min/aver 0.650  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       66775000   133550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65856e+03    2.37752e+04    1.64348e+04    1.44665e+03   -4.22693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33040e+03    1.41585e+05    4.71024e+05   -2.77077e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93741e+04   -2.87044e+06    5.64930e+05   -2.30550e+06    6.74140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.07838e+02   -2.61670e+01    4.60068e-06


DD  step 66779999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       66780000   133560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35215e+03    2.41328e+04    1.64431e+04    1.34715e+03   -4.27693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21506e+03    1.41113e+05    4.70729e+05   -2.77127e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94653e+04   -2.87393e+06    5.65287e+05   -2.30864e+06    6.74208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.07912e+02   -8.02304e+01    4.51396e-06


DD  step 66784999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       66785000   133570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64470e+03    2.43473e+04    1.65728e+04    1.49043e+03   -4.18446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30142e+03    1.41527e+05    4.69741e+05   -2.77423e+04   -3.52542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93809e+04   -2.86834e+06    5.67956e+05   -2.30039e+06    6.74275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11328e+02   -2.08357e+02   -4.68831e+01    4.52325e-06


DD  step 66789999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       66790000   133580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57311e+03    2.44271e+04    1.65093e+04    1.51195e+03   -4.21486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35791e+03    1.41405e+05    4.69902e+05   -2.77165e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94856e+04   -2.86863e+06    5.68679e+05   -2.29995e+06    6.74338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11724e+02   -2.07969e+02   -5.15412e+01    4.48223e-06


DD  step 66794999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       66795000   133590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56653e+03    2.36905e+04    1.63606e+04    1.39265e+03   -4.25443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43577e+03    1.42011e+05    4.73066e+05   -2.76796e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94648e+04   -2.86815e+06    5.65087e+05   -2.30306e+06    6.74406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.07417e+02    6.75958e+01    4.49701e-06


DD  step 66799999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       66800000   133600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41101e+03    2.37135e+04    1.63903e+04    1.37983e+03   -4.13283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14110e+03    1.41385e+05    4.75164e+05   -2.77040e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.87133e+06    5.65870e+05   -2.30546e+06    6.74468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.07781e+02    3.12622e+01    4.61045e-06


DD  step 66804999  vol min/aver 0.675  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       66805000   133610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51279e+03    2.37920e+04    1.64535e+04    1.38799e+03   -4.19876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22610e+03    1.41989e+05    4.73226e+05   -2.77207e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95436e+04   -2.87080e+06    5.63428e+05   -2.30737e+06    6.74544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08846e+02   -2.08033e+02    1.71472e+01    4.51575e-06


DD  step 66809999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       66810000   133620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59767e+03    2.38175e+04    1.65327e+04    1.44430e+03   -4.14403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29590e+03    1.41278e+05    4.73638e+05   -2.76878e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95998e+04   -2.87134e+06    5.64512e+05   -2.30683e+06    6.74607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.07540e+02   -2.95267e+01    4.45469e-06


DD  step 66814999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       66815000   133630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87338e+03    2.40975e+04    1.66046e+04    1.42768e+03   -4.27174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15012e+03    1.40842e+05    4.74520e+05   -2.76812e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95417e+04   -2.86897e+06    5.66648e+05   -2.30232e+06    6.74674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.07440e+02    5.30809e+00    4.56699e-06


DD  step 66819999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       66820000   133640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43269e+03    2.40394e+04    1.66017e+04    1.40295e+03   -4.20099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33999e+03    1.41377e+05    4.73760e+05   -2.77515e+04   -3.53326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93947e+04   -2.87287e+06    5.64480e+05   -2.30839e+06    6.74742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.08494e+02    5.01975e+01    4.40284e-06


DD  step 66824999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       66825000   133650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51639e+03    2.42064e+04    1.65788e+04    1.41391e+03   -4.29741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28013e+03    1.41327e+05    4.75558e+05   -2.77425e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94935e+04   -2.87060e+06    5.68608e+05   -2.30199e+06    6.74803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11686e+02   -2.08359e+02    6.38958e+01    4.57108e-06


DD  step 66829999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       66830000   133660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28801e+03    2.40118e+04    1.68036e+04    1.47942e+03   -4.35460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24958e+03    1.41275e+05    4.74419e+05   -2.77376e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95049e+04   -2.86883e+06    5.65672e+05   -2.30316e+06    6.74869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.08286e+02    8.26178e+01    4.49463e-06


DD  step 66834999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       66835000   133670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58367e+03    2.36015e+04    1.65565e+04    1.50609e+03   -4.23254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22299e+03    1.41444e+05    4.72203e+05   -2.76974e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96439e+04   -2.87340e+06    5.67851e+05   -2.30555e+06    6.74931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11270e+02   -2.07683e+02   -7.05452e+01    4.44282e-06


DD  step 66839999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       66840000   133680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56898e+03    2.43236e+04    1.65549e+04    1.40186e+03   -4.21758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16005e+03    1.41431e+05    4.72466e+05   -2.77516e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93326e+04   -2.87159e+06    5.65680e+05   -2.30591e+06    6.75000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.08495e+02   -3.49599e+00    4.59405e-06


DD  step 66844999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       66845000   133690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50102e+03    2.39490e+04    1.64717e+04    1.46948e+03   -4.18918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24240e+03    1.40767e+05    4.71112e+05   -2.77437e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.87270e+06    5.64768e+05   -2.30793e+06    6.75069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.08377e+02   -2.31367e+00    4.52671e-06


DD  step 66849999  vol min/aver 0.700  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       66850000   133700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59023e+03    2.40062e+04    1.66321e+04    1.46313e+03   -4.35219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22495e+03    1.40709e+05    4.73255e+05   -2.77177e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95766e+04   -2.86918e+06    5.64421e+05   -2.30476e+06    6.75136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09390e+02   -2.07988e+02    8.67456e+00    4.49657e-06


DD  step 66854999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       66855000   133710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74860e+03    2.43377e+04    1.66096e+04    1.41485e+03   -4.07643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17587e+03    1.40547e+05    4.72244e+05   -2.76903e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93500e+04   -2.87070e+06    5.67395e+05   -2.30330e+06    6.75200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11020e+02   -2.07577e+02   -6.19730e+01    4.57466e-06


DD  step 66859999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       66860000   133720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62776e+03    2.42082e+04    1.66752e+04    1.41411e+03   -4.23954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13961e+03    1.40915e+05    4.71162e+05   -2.77520e+04   -3.52526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92510e+04   -2.86786e+06    5.68440e+05   -2.29942e+06    6.75266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11593e+02   -2.08502e+02    1.69398e+01    4.51983e-06

Writing checkpoint, step 66862500 at Tue Sep 12 20:01:54 2023



DD  step 66864999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       66865000   133730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61716e+03    2.42338e+04    1.65033e+04    1.30319e+03   -4.26662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28690e+03    1.40871e+05    4.71460e+05   -2.76880e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96227e+04   -2.86901e+06    5.65990e+05   -2.30302e+06    6.75331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.07542e+02   -3.49079e+01    4.67145e-06


DD  step 66869999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       66870000   133740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52868e+03    2.42476e+04    1.65165e+04    1.35499e+03   -4.22253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25867e+03    1.41041e+05    4.72334e+05   -2.77345e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93792e+04   -2.86957e+06    5.64379e+05   -2.30519e+06    6.75403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09367e+02   -2.08239e+02   -1.13292e+01    4.54288e-06


DD  step 66874999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       66875000   133750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46537e+03    2.37529e+04    1.66856e+04    1.51431e+03   -4.21394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23460e+03    1.41371e+05    4.70393e+05   -2.76876e+04   -3.52542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92394e+04   -2.86867e+06    5.63068e+05   -2.30560e+06    6.75470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08648e+02   -2.07537e+02   -4.41337e+01    4.48120e-06


DD  step 66879999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       66880000   133760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42985e+03    2.40633e+04    1.64761e+04    1.45621e+03   -4.27456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24558e+03    1.40670e+05    4.70784e+05   -2.77412e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94498e+04   -2.87472e+06    5.64565e+05   -2.31015e+06    6.75536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.08340e+02   -9.99701e+01    4.51099e-06


DD  step 66884999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       66885000   133770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26130e+03    2.40106e+04    1.63514e+04    1.37870e+03   -4.34163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35902e+03    1.40628e+05    4.72970e+05   -2.77378e+04   -3.53096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95841e+04   -2.87249e+06    5.66363e+05   -2.30613e+06    6.75598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10455e+02   -2.08289e+02    3.80149e+01    4.68246e-06


DD  step 66889999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       66890000   133780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30346e+03    2.41787e+04    1.62665e+04    1.36065e+03   -4.18379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31158e+03    1.41447e+05    4.72947e+05   -2.77263e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93746e+04   -2.87146e+06    5.62938e+05   -2.30852e+06    6.75671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08577e+02   -2.08117e+02    1.33056e+01    4.54872e-06


DD  step 66894999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       66895000   133790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42070e+03    2.36397e+04    1.63960e+04    1.45465e+03   -4.20824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23385e+03    1.41511e+05    4.74712e+05   -2.77462e+04   -3.53599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.87515e+06    5.66031e+05   -2.30912e+06    6.75740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.08415e+02    2.48960e+01    4.48365e-06


DD  step 66899999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       66900000   133800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74791e+03    2.41285e+04    1.65823e+04    1.46662e+03   -4.32506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27291e+03    1.41257e+05    4.71496e+05   -2.76917e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94244e+04   -2.87042e+06    5.64728e+05   -2.30569e+06    6.75813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.07598e+02   -2.02598e+01    4.51708e-06


DD  step 66904999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       66905000   133810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45979e+03    2.39498e+04    1.64643e+04    1.35231e+03   -4.27199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34231e+03    1.41623e+05    4.73158e+05   -2.76892e+04   -3.52685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95482e+04   -2.86691e+06    5.64526e+05   -2.30239e+06    6.75876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.07561e+02    6.85464e+01    4.51267e-06


DD  step 66909999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       66910000   133820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59786e+03    2.40460e+04    1.64227e+04    1.36881e+03   -4.17536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24389e+03    1.41682e+05    4.71732e+05   -2.77359e+04   -3.52685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93973e+04   -2.86827e+06    5.67738e+05   -2.30053e+06    6.75941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11208e+02   -2.08260e+02   -2.81718e+01    4.54606e-06


DD  step 66914999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       66915000   133830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62673e+03    2.41835e+04    1.66367e+04    1.36832e+03   -4.22084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21760e+03    1.41128e+05    4.74724e+05   -2.77362e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95775e+04   -2.86910e+06    5.65803e+05   -2.30330e+06    6.76011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.08265e+02    7.41730e+01    4.52392e-06


DD  step 66919999  vol min/aver 0.673  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       66920000   133840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71103e+03    2.37211e+04    1.64949e+04    1.37779e+03   -4.23493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13907e+03    1.41208e+05    4.73527e+05   -2.77448e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95301e+04   -2.87141e+06    5.64557e+05   -2.30685e+06    6.76082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.08395e+02   -6.27776e+00    4.50808e-06


DD  step 66924999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       66925000   133850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79285e+03    2.39228e+04    1.67251e+04    1.42773e+03   -4.20188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22642e+03    1.41016e+05    4.70966e+05   -2.76917e+04   -3.52494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93577e+04   -2.86740e+06    5.65254e+05   -2.30215e+06    6.76146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.07599e+02   -4.36422e+01    4.68392e-06


DD  step 66929999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       66930000   133860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54235e+03    2.39774e+04    1.63957e+04    1.36088e+03   -4.21928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30586e+03    1.41383e+05    4.75331e+05   -2.77833e+04   -3.53737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91153e+04   -2.87596e+06    5.65603e+05   -2.31036e+06    6.76218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.08972e+02    7.64766e+01    4.46551e-06


DD  step 66934999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       66935000   133870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48220e+03    2.41208e+04    1.64865e+04    1.48816e+03   -4.32031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30801e+03    1.41003e+05    4.73649e+05   -2.77089e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95656e+04   -2.87278e+06    5.64228e+05   -2.30856e+06    6.76283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.07856e+02    6.38466e+00    4.43961e-06


DD  step 66939999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       66940000   133880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62837e+03    2.39233e+04    1.66844e+04    1.41823e+03   -4.20416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31522e+03    1.41423e+05    4.70945e+05   -2.77044e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96116e+04   -2.86890e+06    5.64965e+05   -2.30393e+06    6.76352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09688e+02   -2.07788e+02   -4.03495e+01    4.54238e-06


DD  step 66944999  vol min/aver 0.638  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       66945000   133890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63240e+03    2.40970e+04    1.63290e+04    1.45551e+03   -4.16632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25104e+03    1.40743e+05    4.71319e+05   -2.77208e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93096e+04   -2.87138e+06    5.64620e+05   -2.30676e+06    6.76417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.08034e+02   -8.39191e+00    4.56952e-06


DD  step 66949999  vol min/aver 0.656  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       66950000   133900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53519e+03    2.42356e+04    1.64332e+04    1.46996e+03   -4.14799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32224e+03    1.41330e+05    4.73047e+05   -2.76775e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95064e+04   -2.86681e+06    5.66563e+05   -2.30025e+06    6.76480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.07385e+02    7.15689e+00    4.58746e-06


DD  step 66954999  vol min/aver 0.677  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       66955000   133910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34326e+03    2.39786e+04    1.64412e+04    1.35544e+03   -4.13507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40685e+03    1.41797e+05    4.75913e+05   -2.77134e+04   -3.53510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93219e+04   -2.87239e+06    5.67222e+05   -2.30517e+06    6.76546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.07922e+02    8.92014e+01    4.60979e-06


DD  step 66959999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       66960000   133920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49665e+03    2.38784e+04    1.63418e+04    1.34499e+03   -4.20557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16193e+03    1.41636e+05    4.75208e+05   -2.76948e+04   -3.53373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93777e+04   -2.87219e+06    5.63245e+05   -2.30894e+06    6.76620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08746e+02   -2.07645e+02    2.12979e+01    4.39858e-06


DD  step 66964999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       66965000   133930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34485e+03    2.37335e+04    1.65761e+04    1.39283e+03   -4.23308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.53381e+03    1.41455e+05    4.69444e+05   -2.77178e+04   -3.52625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94727e+04   -2.87025e+06    5.63697e+05   -2.30655e+06    6.76684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.07989e+02   -1.34416e+01    4.56994e-06


DD  step 66969999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       66970000   133940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64315e+03    2.39197e+04    1.64698e+04    1.42430e+03   -4.16968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19886e+03    1.41767e+05    4.72908e+05   -2.77085e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94118e+04   -2.87260e+06    5.65789e+05   -2.30681e+06    6.76754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.07850e+02   -1.61170e+01    4.58502e-06


DD  step 66974999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       66975000   133950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57397e+03    2.38822e+04    1.65888e+04    1.40011e+03   -4.20555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29981e+03    1.41420e+05    4.71788e+05   -2.76955e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96399e+04   -2.86915e+06    5.66205e+05   -2.30294e+06    6.76820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.07655e+02   -3.74692e+00    4.52321e-06


DD  step 66979999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.571
           Step           Time
       66980000   133960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49093e+03    2.39923e+04    1.64670e+04    1.36955e+03   -4.33933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12687e+03    1.41300e+05    4.73279e+05   -2.77123e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93683e+04   -2.87232e+06    5.66215e+05   -2.30610e+06    6.76885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.07907e+02    1.89382e+01    4.68663e-06


DD  step 66984999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       66985000   133970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76786e+03    2.39655e+04    1.66121e+04    1.42784e+03   -4.22240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15803e+03    1.41843e+05    4.71350e+05   -2.77106e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94703e+04   -2.87023e+06    5.67144e+05   -2.30308e+06    6.76953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10883e+02   -2.07881e+02   -7.74917e+01    4.60298e-06


DD  step 66989999  vol min/aver 0.664  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       66990000   133980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64405e+03    2.39292e+04    1.66675e+04    1.38727e+03   -4.25928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18970e+03    1.41237e+05    4.75145e+05   -2.76983e+04   -3.53388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93384e+04   -2.87230e+06    5.64992e+05   -2.30730e+06    6.77019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.07697e+02   -2.84988e+01    4.50524e-06

Writing checkpoint, step 66992150 at Tue Sep 12 20:16:54 2023



DD  step 66994999  vol min/aver 0.660  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       66995000   133990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60644e+03    2.37001e+04    1.62718e+04    1.46828e+03   -4.10787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18839e+03    1.41982e+05    4.71015e+05   -2.76394e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97584e+04   -2.87053e+06    5.66621e+05   -2.30391e+06    6.77086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.06815e+02   -1.04395e+02    4.47855e-06


DD  step 66999999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       67000000   134000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43430e+03    2.39940e+04    1.66000e+04    1.42983e+03   -4.23463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43745e+03    1.41268e+05    4.75305e+05   -2.77114e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96384e+04   -2.86924e+06    5.65508e+05   -2.30373e+06    6.77157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.07893e+02    1.19717e+02    4.62402e-06


DD  step 67004999  vol min/aver 0.650  load imb.: force  1.9%  pme mesh/force 0.568
           Step           Time
       67005000   134010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50920e+03    2.37481e+04    1.65495e+04    1.48307e+03   -4.20167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13310e+03    1.41783e+05    4.73284e+05   -2.76885e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95101e+04   -2.86995e+06    5.66540e+05   -2.30341e+06    6.77216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.07549e+02    8.27852e+00    4.54695e-06


DD  step 67009999  vol min/aver 0.656  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       67010000   134020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47898e+03    2.40816e+04    1.64987e+04    1.47692e+03   -4.12615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13599e+03    1.40878e+05    4.73409e+05   -2.76889e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94073e+04   -2.87154e+06    5.66089e+05   -2.30546e+06    6.77285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.07556e+02   -2.57340e+01    4.47809e-06


DD  step 67014999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       67015000   134030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46020e+03    2.39802e+04    1.64892e+04    1.42084e+03   -4.11796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24250e+03    1.40985e+05    4.73373e+05   -2.77304e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95777e+04   -2.87003e+06    5.66077e+05   -2.30395e+06    6.77348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.08178e+02    1.39776e+01    4.54949e-06


DD  step 67019999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       67020000   134040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47343e+03    2.41754e+04    1.66551e+04    1.37975e+03   -4.21304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03888e+03    1.41458e+05    4.73716e+05   -2.76792e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93405e+04   -2.86981e+06    5.65655e+05   -2.30416e+06    6.77423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.07411e+02   -2.51165e+01    4.71094e-06


DD  step 67024999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       67025000   134050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47202e+03    2.39026e+04    1.65987e+04    1.43566e+03   -4.18201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32742e+03    1.40896e+05    4.69832e+05   -2.77020e+04   -3.52467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95813e+04   -2.86851e+06    5.65810e+05   -2.30270e+06    6.77483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.07752e+02   -3.93044e+01    4.44825e-06


DD  step 67029999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       67030000   134060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42390e+03    2.42698e+04    1.64648e+04    1.43370e+03   -4.15092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10544e+03    1.41448e+05    4.73074e+05   -2.77249e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93714e+04   -2.87040e+06    5.64246e+05   -2.30616e+06    6.77553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09294e+02   -2.08095e+02    9.63608e-01    4.60641e-06


DD  step 67034999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       67035000   134070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65417e+03    2.40648e+04    1.63616e+04    1.37407e+03   -4.27166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12623e+03    1.41502e+05    4.76631e+05   -2.77582e+04   -3.53378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96486e+04   -2.87045e+06    5.66612e+05   -2.30383e+06    6.77621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.08594e+02    9.52614e+01    4.53924e-06


DD  step 67039999  vol min/aver 0.642  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       67040000   134080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48999e+03    2.42938e+04    1.65432e+04    1.35813e+03   -4.24332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32599e+03    1.41538e+05    4.69386e+05   -2.76662e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93249e+04   -2.86971e+06    5.65322e+05   -2.30439e+06    6.77687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07216e+02   -1.21047e+02    4.39845e-06


DD  step 67044999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       67045000   134090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27511e+03    2.39418e+04    1.63143e+04    1.34249e+03   -4.20208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32120e+03    1.41598e+05    4.73866e+05   -2.76682e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95002e+04   -2.87150e+06    5.62906e+05   -2.30859e+06    6.77754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08560e+02   -2.07246e+02    4.51108e+01    4.57134e-06


DD  step 67049999  vol min/aver 0.672  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       67050000   134100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53240e+03    2.40956e+04    1.63841e+04    1.42896e+03   -4.21397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44179e+03    1.40796e+05    4.71988e+05   -2.77325e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95501e+04   -2.87306e+06    5.66996e+05   -2.30606e+06    6.77822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10802e+02   -2.08209e+02    1.91007e+01    4.51085e-06


DD  step 67054999  vol min/aver 0.652  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       67055000   134110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57954e+03    2.38357e+04    1.65958e+04    1.40641e+03   -4.24194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35623e+03    1.41516e+05    4.70697e+05   -2.77222e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95468e+04   -2.87274e+06    5.65699e+05   -2.30705e+06    6.77887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.08055e+02   -5.33243e+01    4.41608e-06


DD  step 67059999  vol min/aver 0.620  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       67060000   134120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73514e+03    2.40178e+04    1.65715e+04    1.41038e+03   -4.29134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12836e+03    1.41193e+05    4.73270e+05   -2.77181e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94830e+04   -2.87031e+06    5.64249e+05   -2.30606e+06    6.77955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09296e+02   -2.07993e+02   -6.12575e+00    4.54053e-06


DD  step 67064999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       67065000   134130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53583e+03    2.39568e+04    1.66101e+04    1.47409e+03   -4.24543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25535e+03    1.40623e+05    4.72780e+05   -2.77034e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.87224e+06    5.66360e+05   -2.30588e+06    6.78021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.07774e+02   -4.34397e+01    4.47762e-06


DD  step 67069999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       67070000   134140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70314e+03    2.37282e+04    1.66049e+04    1.44722e+03   -4.28549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07830e+03    1.41148e+05    4.68751e+05   -2.76658e+04   -3.52540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95996e+04   -2.87029e+06    5.63749e+05   -2.30654e+06    6.78089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09022e+02   -2.07210e+02   -1.47528e+02    4.53203e-06


DD  step 67074999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       67075000   134150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47461e+03    2.40861e+04    1.63237e+04    1.40107e+03   -4.25438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12684e+03    1.41407e+05    4.68296e+05   -2.77127e+04   -3.52234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95032e+04   -2.86769e+06    5.65201e+05   -2.30249e+06    6.78153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.07913e+02   -8.55439e+01    4.55855e-06


DD  step 67079999  vol min/aver 0.646  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       67080000   134160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41550e+03    2.38150e+04    1.64346e+04    1.45838e+03   -4.23127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29625e+03    1.41257e+05    4.72956e+05   -2.77142e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92350e+04   -2.87159e+06    5.65382e+05   -2.30621e+06    6.78222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.07935e+02    6.46278e+00    4.56431e-06


DD  step 67084999  vol min/aver 0.647  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       67085000   134170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72101e+03    2.39918e+04    1.65730e+04    1.42877e+03   -4.37074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30024e+03    1.41213e+05    4.70335e+05   -2.76838e+04   -3.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93695e+04   -2.86848e+06    5.65704e+05   -2.30278e+06    6.78290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.07480e+02   -5.20518e+01    4.42019e-06


DD  step 67089999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       67090000   134180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92263e+03    2.38888e+04    1.64578e+04    1.39720e+03   -4.33786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23863e+03    1.41531e+05    4.71164e+05   -2.76989e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95106e+04   -2.86840e+06    5.66723e+05   -2.30168e+06    6.78355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.07706e+02   -4.66686e+01    4.64980e-06


DD  step 67094999  vol min/aver 0.665  load imb.: force  3.7%  pme mesh/force 0.568
           Step           Time
       67095000   134190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35597e+03    2.37899e+04    1.63003e+04    1.46637e+03   -4.28461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33034e+03    1.41475e+05    4.74370e+05   -2.76760e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96084e+04   -2.87156e+06    5.64509e+05   -2.30705e+06    6.78424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.07363e+02   -1.22622e+01    4.54069e-06


DD  step 67099999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       67100000   134200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55221e+03    2.37589e+04    1.64763e+04    1.46216e+03   -4.17241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20102e+03    1.41356e+05    4.71877e+05   -2.76579e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95091e+04   -2.86900e+06    5.65938e+05   -2.30306e+06    6.78490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.07092e+02   -3.29259e+01    4.60292e-06


DD  step 67104999  vol min/aver 0.670  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       67105000   134210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55082e+03    2.40042e+04    1.63540e+04    1.37187e+03   -4.02401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25870e+03    1.41988e+05    4.72817e+05   -2.77135e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95521e+04   -2.87084e+06    5.63459e+05   -2.30738e+06    6.78558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08863e+02   -2.07924e+02    5.38723e+01    4.57785e-06


DD  step 67109999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       67110000   134220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42884e+03    2.43603e+04    1.65987e+04    1.42925e+03   -4.13431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23137e+03    1.41238e+05    4.74284e+05   -2.77099e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93708e+04   -2.87199e+06    5.67099e+05   -2.30489e+06    6.78624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.07870e+02    2.16115e+01    4.49860e-06


DD  step 67114999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       67115000   134230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63582e+03    2.39336e+04    1.66078e+04    1.46679e+03   -4.11434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35489e+03    1.41780e+05    4.73456e+05   -2.77122e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92944e+04   -2.86871e+06    5.65489e+05   -2.30322e+06    6.78688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.07905e+02    8.15246e+01    4.53481e-06


DD  step 67119999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       67120000   134240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59609e+03    2.43855e+04    1.63463e+04    1.43284e+03   -4.18917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30881e+03    1.41107e+05    4.74160e+05   -2.78024e+04   -3.53409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94041e+04   -2.87334e+06    5.66057e+05   -2.30729e+06    6.78756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.09259e+02    1.06943e+02    4.57222e-06

Writing checkpoint, step 67121700 at Tue Sep 12 20:31:54 2023



DD  step 67124999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       67125000   134250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42119e+03    2.38890e+04    1.63848e+04    1.46739e+03   -4.17239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34454e+03    1.41025e+05    4.71287e+05   -2.76995e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95664e+04   -2.87234e+06    5.64350e+05   -2.30799e+06    6.78823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.07715e+02   -7.31509e+01    4.52916e-06


DD  step 67129999  vol min/aver 0.669  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       67130000   134260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49476e+03    2.39620e+04    1.63876e+04    1.47503e+03   -4.02415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24137e+03    1.41642e+05    4.73202e+05   -2.77197e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93962e+04   -2.87158e+06    5.67121e+05   -2.30446e+06    6.78892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.08017e+02    6.79147e+00    4.64822e-06


DD  step 67134999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       67135000   134270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55410e+03    2.41273e+04    1.63456e+04    1.46021e+03   -4.23829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26854e+03    1.41288e+05    4.68404e+05   -2.76925e+04   -3.52482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95449e+04   -2.86976e+06    5.66708e+05   -2.30305e+06    6.78955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.07610e+02   -7.12891e+01    4.52364e-06


DD  step 67139999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       67140000   134280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70841e+03    2.44313e+04    1.64628e+04    1.46446e+03   -4.25957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34378e+03    1.41353e+05    4.74757e+05   -2.77570e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94409e+04   -2.87130e+06    5.64208e+05   -2.30709e+06    6.79026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.08577e+02    9.35046e+01    4.50971e-06


DD  step 67144999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       67145000   134290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49066e+03    2.43093e+04    1.63996e+04    1.41415e+03   -4.29729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14182e+03    1.41584e+05    4.71958e+05   -2.76787e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95715e+04   -2.86882e+06    5.65098e+05   -2.30372e+06    6.79089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.07403e+02   -4.37676e+01    4.47351e-06


DD  step 67149999  vol min/aver 0.660  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       67150000   134300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59935e+03    2.41411e+04    1.64609e+04    1.44583e+03   -4.18068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33283e+03    1.40869e+05    4.72374e+05   -2.77546e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95294e+04   -2.86895e+06    5.64450e+05   -2.30450e+06    6.79159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09406e+02   -2.08541e+02   -5.46935e+00    4.55509e-06


DD  step 67154999  vol min/aver 0.698  load imb.: force  4.5%  pme mesh/force 0.582
           Step           Time
       67155000   134310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35136e+03    2.36157e+04    1.65290e+04    1.46243e+03   -4.25154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35107e+03    1.41402e+05    4.75252e+05   -2.77588e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92840e+04   -2.87196e+06    5.66460e+05   -2.30550e+06    6.79220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.08604e+02    1.03390e+02    4.55244e-06


DD  step 67159999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       67160000   134320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44883e+03    2.39920e+04    1.65237e+04    1.38927e+03   -4.04045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39652e+03    1.41243e+05    4.73774e+05   -2.76867e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93652e+04   -2.87142e+06    5.66869e+05   -2.30455e+06    6.79293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.07524e+02    2.13182e+01    4.49392e-06


DD  step 67164999  vol min/aver 0.707  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       67165000   134330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53307e+03    2.39514e+04    1.63660e+04    1.33411e+03   -4.13067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29458e+03    1.41175e+05    4.72378e+05   -2.77154e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97236e+04   -2.87295e+06    5.66265e+05   -2.30669e+06    6.79359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.07953e+02   -4.83215e+01    4.44165e-06


DD  step 67169999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       67170000   134340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59558e+03    2.38688e+04    1.65888e+04    1.47895e+03   -4.25074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28317e+03    1.41273e+05    4.69934e+05   -2.77440e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95102e+04   -2.87238e+06    5.65166e+05   -2.30722e+06    6.79427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.08382e+02   -5.88241e+01    4.54036e-06


DD  step 67174999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       67175000   134350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56882e+03    2.40315e+04    1.64940e+04    1.46614e+03   -4.22020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28842e+03    1.41375e+05    4.73281e+05   -2.76557e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97198e+04   -2.86800e+06    5.67985e+05   -2.30001e+06    6.79488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.07059e+02    2.36452e+01    4.56187e-06


DD  step 67179999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       67180000   134360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45269e+03    2.39551e+04    1.64598e+04    1.45038e+03   -4.24642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17430e+03    1.41153e+05    4.69909e+05   -2.77187e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94610e+04   -2.87210e+06    5.65580e+05   -2.30652e+06    6.79557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.08002e+02   -8.97495e+01    4.59144e-06


DD  step 67184999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       67185000   134370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60384e+03    2.38355e+04    1.64437e+04    1.43230e+03   -4.19955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18898e+03    1.41200e+05    4.73835e+05   -2.77043e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87022e+06    5.67475e+05   -2.30274e+06    6.79617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11064e+02   -2.07786e+02    4.24983e+00    4.55137e-06


DD  step 67189999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       67190000   134380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14569e+03    2.42651e+04    1.65802e+04    1.44064e+03   -4.24415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32201e+03    1.41189e+05    4.70827e+05   -2.77059e+04   -3.52544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95356e+04   -2.86809e+06    5.64653e+05   -2.30343e+06    6.79691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.07811e+02    2.45401e+01    4.50819e-06


DD  step 67194999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       67195000   134390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30205e+03    2.43888e+04    1.65190e+04    1.41581e+03   -4.24051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34923e+03    1.41459e+05    4.74291e+05   -2.77204e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94756e+04   -2.87082e+06    5.65093e+05   -2.30572e+06    6.79759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.08028e+02    7.87988e+01    4.32138e-06


DD  step 67199999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       67200000   134400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42063e+03    2.35991e+04    1.67762e+04    1.46864e+03   -4.21013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24811e+03    1.40718e+05    4.70415e+05   -2.76672e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95776e+04   -2.87130e+06    5.64452e+05   -2.30685e+06    6.79819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.07231e+02   -8.95573e+01    4.62508e-06


DD  step 67204999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       67205000   134410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67278e+03    2.40111e+04    1.64841e+04    1.47046e+03   -4.21646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30540e+03    1.41061e+05    4.73744e+05   -2.77258e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94195e+04   -2.87032e+06    5.66548e+05   -2.30378e+06    6.79891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.08109e+02    5.70118e+01    4.46274e-06


DD  step 67209999  vol min/aver 0.688  load imb.: force  1.8%  pme mesh/force 0.572
           Step           Time
       67210000   134420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64860e+03    2.43201e+04    1.64020e+04    1.39154e+03   -4.15417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27341e+03    1.40237e+05    4.72015e+05   -2.77285e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94883e+04   -2.86974e+06    5.65906e+05   -2.30383e+06    6.79957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08149e+02    3.03364e+01    4.63028e-06


DD  step 67214999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       67215000   134430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58115e+03    2.35712e+04    1.65705e+04    1.43273e+03   -4.28051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37902e+03    1.41207e+05    4.74220e+05   -2.77882e+04   -3.53411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92360e+04   -2.87398e+06    5.65796e+05   -2.30818e+06    6.80020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.09045e+02    5.36397e+01    4.48263e-06


DD  step 67219999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       67220000   134440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33702e+03    2.37934e+04    1.65198e+04    1.45100e+03   -4.16363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26234e+03    1.41045e+05    4.74490e+05   -2.77109e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94018e+04   -2.87350e+06    5.64221e+05   -2.30928e+06    6.80084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.07886e+02    2.63271e+01    4.55041e-06


DD  step 67224999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       67225000   134450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32111e+03    2.40353e+04    1.65405e+04    1.41571e+03   -4.08537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15866e+03    1.40968e+05    4.71520e+05   -2.77200e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94128e+04   -2.87199e+06    5.64803e+05   -2.30719e+06    6.80151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.08022e+02   -5.17309e+01    4.51092e-06


DD  step 67229999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.595
           Step           Time
       67230000   134460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40860e+03    2.42850e+04    1.65680e+04    1.37208e+03   -4.28435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26801e+03    1.41362e+05    4.74737e+05   -2.77264e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94549e+04   -2.86986e+06    5.67449e+05   -2.30241e+06    6.80219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11050e+02   -2.08118e+02    1.18241e+02    4.44453e-06


DD  step 67234999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       67235000   134470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61249e+03    2.42699e+04    1.66370e+04    1.44500e+03   -4.28158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35241e+03    1.41033e+05    4.73140e+05   -2.77162e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97773e+04   -2.86939e+06    5.64961e+05   -2.30443e+06    6.80285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.07966e+02    7.08438e+01    4.48886e-06


DD  step 67239999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       67240000   134480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43599e+03    2.38872e+04    1.65921e+04    1.36149e+03   -4.25771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19401e+03    1.41312e+05    4.71663e+05   -2.77292e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94267e+04   -2.87087e+06    5.62872e+05   -2.30800e+06    6.80353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08541e+02   -2.08160e+02   -2.18746e+01    4.47737e-06


DD  step 67244999  vol min/aver 0.684  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       67245000   134490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36878e+03    2.37449e+04    1.66815e+04    1.35798e+03   -4.26019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28321e+03    1.41594e+05    4.71037e+05   -2.77164e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94822e+04   -2.87170e+06    5.65242e+05   -2.30646e+06    6.80420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.07968e+02   -4.39622e+01    4.50505e-06


DD  step 67249999  vol min/aver 0.655  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       67250000   134500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49505e+03    2.43406e+04    1.65935e+04    1.46813e+03   -4.19466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30724e+03    1.41452e+05    4.70119e+05   -2.76869e+04   -3.52498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96396e+04   -2.86745e+06    5.64137e+05   -2.30331e+06    6.80493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09235e+02   -2.07526e+02   -2.59195e+01    4.47285e-06

Writing checkpoint, step 67251500 at Tue Sep 12 20:46:54 2023



DD  step 67254999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       67255000   134510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19893e+03    2.42925e+04    1.65316e+04    1.50988e+03   -4.20232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28906e+03    1.41023e+05    4.73692e+05   -2.77096e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94840e+04   -2.86998e+06    5.64218e+05   -2.30576e+06    6.80552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.07867e+02    4.95046e+01    4.68134e-06


DD  step 67259999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       67260000   134520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50903e+03    2.44218e+04    1.64576e+04    1.42685e+03   -4.09255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25300e+03    1.41176e+05    4.69893e+05   -2.77000e+04   -3.52262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94640e+04   -2.86581e+06    5.65764e+05   -2.30005e+06    6.80620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.07722e+02   -4.28368e+00    4.62483e-06


DD  step 67264999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       67265000   134530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60640e+03    2.44630e+04    1.66272e+04    1.34463e+03   -4.09720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18409e+03    1.41132e+05    4.72406e+05   -2.76981e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94015e+04   -2.86842e+06    5.67777e+05   -2.30064e+06    6.80684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11230e+02   -2.07694e+02   -1.45927e+01    4.62233e-06


DD  step 67269999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       67270000   134540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42902e+03    2.38440e+04    1.66722e+04    1.46335e+03   -4.30631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36197e+03    1.40622e+05    4.74598e+05   -2.77531e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94434e+04   -2.87201e+06    5.63186e+05   -2.30883e+06    6.80753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08713e+02   -2.08519e+02    5.89530e+01    4.55496e-06


DD  step 67274999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       67275000   134550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16232e+03    2.41349e+04    1.66197e+04    1.36744e+03   -4.07180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27847e+03    1.41424e+05    4.74872e+05   -2.77832e+04   -3.53423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92697e+04   -2.87296e+06    5.63552e+05   -2.30940e+06    6.80816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08914e+02   -2.08970e+02    9.73122e+01    4.51055e-06


DD  step 67279999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       67280000   134560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50021e+03    2.36523e+04    1.65825e+04    1.52255e+03   -4.19103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12910e+03    1.40824e+05    4.72647e+05   -2.77287e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93313e+04   -2.87246e+06    5.65193e+05   -2.30727e+06    6.80884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.08152e+02   -4.99991e+01    4.66894e-06


DD  step 67284999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       67285000   134570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47355e+03    2.38006e+04    1.64084e+04    1.38042e+03   -4.18941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18401e+03    1.40972e+05    4.76457e+05   -2.77472e+04   -3.53558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94456e+04   -2.87339e+06    5.64402e+05   -2.30899e+06    6.80952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.08429e+02    4.99899e+01    4.56500e-06


DD  step 67289999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       67290000   134580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41912e+03    2.38970e+04    1.64005e+04    1.43935e+03   -4.07072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28871e+03    1.41018e+05    4.73815e+05   -2.76694e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.87236e+06    5.64887e+05   -2.30747e+06    6.81017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.07265e+02   -1.46427e+01    4.52930e-06


DD  step 67294999  vol min/aver 0.703  load imb.: force  5.5%  pme mesh/force 0.588
           Step           Time
       67295000   134590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46798e+03    2.37659e+04    1.64566e+04    1.40204e+03   -4.15729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30831e+03    1.41300e+05    4.70971e+05   -2.77106e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94822e+04   -2.87195e+06    5.63593e+05   -2.30835e+06    6.81087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08936e+02   -2.07881e+02   -5.04104e+01    4.60500e-06


DD  step 67299999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       67300000   134600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36442e+03    2.42447e+04    1.65536e+04    1.33615e+03   -4.11499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38143e+03    1.41329e+05    4.72665e+05   -2.77208e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94855e+04   -2.86905e+06    5.67535e+05   -2.30152e+06    6.81158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11097e+02   -2.08033e+02    3.86581e+01    4.51040e-06


DD  step 67304999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       67305000   134610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44258e+03    2.39190e+04    1.65631e+04    1.40974e+03   -4.20866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15133e+03    1.41205e+05    4.72475e+05   -2.77010e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93257e+04   -2.86863e+06    5.66426e+05   -2.30220e+06    6.81217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.07737e+02    1.21846e+01    4.60148e-06


DD  step 67309999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       67310000   134620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31231e+03    2.44308e+04    1.65349e+04    1.49525e+03   -4.07115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14687e+03    1.41093e+05    4.73483e+05   -2.77216e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91835e+04   -2.87216e+06    5.65734e+05   -2.30642e+06    6.81291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.08045e+02   -2.07351e+01    4.62521e-06


DD  step 67314999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       67315000   134630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86525e+03    2.40166e+04    1.64334e+04    1.45038e+03   -4.17419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26396e+03    1.41101e+05    4.70225e+05   -2.76647e+04   -3.52426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95940e+04   -2.86715e+06    5.65501e+05   -2.30164e+06    6.81357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.07194e+02   -8.64004e+01    4.74984e-06


DD  step 67319999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       67320000   134640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68153e+03    2.40767e+04    1.65414e+04    1.45824e+03   -4.29252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23173e+03    1.40763e+05    4.73378e+05   -2.77391e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93093e+04   -2.87016e+06    5.62990e+05   -2.30717e+06    6.81429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08606e+02   -2.08308e+02    9.07961e+00    4.56988e-06


DD  step 67324999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       67325000   134650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72895e+03    2.41892e+04    1.66535e+04    1.50965e+03   -4.17188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15607e+03    1.40645e+05    4.74592e+05   -2.77131e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94502e+04   -2.86760e+06    5.67057e+05   -2.30054e+06    6.81488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.07919e+02    7.11162e+01    4.51323e-06


DD  step 67329999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       67330000   134660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56323e+03    2.34812e+04    1.65405e+04    1.43275e+03   -4.16712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25261e+03    1.41256e+05    4.73629e+05   -2.77122e+04   -3.53279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94260e+04   -2.87308e+06    5.63984e+05   -2.30910e+06    6.81555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.07905e+02    2.60284e+00    4.49427e-06


DD  step 67334999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       67335000   134670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57280e+03    2.40174e+04    1.64009e+04    1.38954e+03   -4.00247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32245e+03    1.40729e+05    4.72050e+05   -2.77183e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95613e+04   -2.86938e+06    5.65911e+05   -2.30347e+06    6.81619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.07996e+02   -8.60909e+00    4.51349e-06


DD  step 67339999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       67340000   134680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85765e+03    2.36170e+04    1.64165e+04    1.38578e+03   -4.21758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29098e+03    1.41387e+05    4.71092e+05   -2.76759e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94797e+04   -2.86973e+06    5.65903e+05   -2.30383e+06    6.81688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.07361e+02   -3.77774e+01    4.59527e-06


DD  step 67344999  vol min/aver 0.690  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       67345000   134690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81868e+03    2.38473e+04    1.64322e+04    1.44322e+03   -4.10411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21912e+03    1.41060e+05    4.72372e+05   -2.77292e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95683e+04   -2.87230e+06    5.66330e+05   -2.30597e+06    6.81755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.08160e+02   -2.02032e+01    4.53280e-06


DD  step 67349999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       67350000   134700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45844e+03    2.39533e+04    1.65007e+04    1.41018e+03   -4.14076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25533e+03    1.41344e+05    4.73971e+05   -2.77572e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93577e+04   -2.87181e+06    5.63869e+05   -2.30795e+06    6.81823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09088e+02   -2.08579e+02    3.37252e+01    4.52658e-06


DD  step 67354999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       67355000   134710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37559e+03    2.38615e+04    1.65866e+04    1.39258e+03   -4.17034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18959e+03    1.41375e+05    4.74367e+05   -2.76974e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96990e+04   -2.86634e+06    5.65026e+05   -2.30132e+06    6.81881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.07684e+02    6.99019e+01    4.61316e-06


DD  step 67359999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       67360000   134720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66001e+03    2.38572e+04    1.63898e+04    1.31700e+03   -4.15141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28597e+03    1.41383e+05    4.74381e+05   -2.77243e+04   -3.53460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95219e+04   -2.87368e+06    5.63119e+05   -2.31056e+06    6.81955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08677e+02   -2.08087e+02   -2.80264e+01    4.46472e-06


DD  step 67364999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       67365000   134730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24199e+03    2.37331e+04    1.65974e+04    1.41966e+03   -4.19248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29474e+03    1.40789e+05    4.75580e+05   -2.77410e+04   -3.53561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91992e+04   -2.87469e+06    5.65196e+05   -2.30950e+06    6.82015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.08336e+02    8.38409e+01    4.65569e-06


DD  step 67369999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       67370000   134740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49625e+03    2.36789e+04    1.64792e+04    1.46153e+03   -4.08179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21001e+03    1.41194e+05    4.73796e+05   -2.76998e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94169e+04   -2.86909e+06    5.66750e+05   -2.30234e+06    6.82083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.07720e+02    2.79655e+01    4.56785e-06


DD  step 67374999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       67375000   134750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64964e+03    2.36424e+04    1.66357e+04    1.38926e+03   -4.24195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24900e+03    1.40428e+05    4.70676e+05   -2.77479e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94681e+04   -2.86975e+06    5.64395e+05   -2.30535e+06    6.82150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.08440e+02   -4.17694e+01    4.56004e-06


DD  step 67379999  vol min/aver 0.673  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       67380000   134760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55887e+03    2.37720e+04    1.63772e+04    1.48485e+03   -4.09953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30286e+03    1.40938e+05    4.72412e+05   -2.77213e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95445e+04   -2.87351e+06    5.63476e+05   -2.31004e+06    6.82218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08872e+02   -2.08042e+02   -1.46895e+01    4.49788e-06

Writing checkpoint, step 67381200 at Tue Sep 12 21:01:54 2023



DD  step 67384999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       67385000   134770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23565e+03    2.34193e+04    1.63695e+04    1.41313e+03   -4.06173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37591e+03    1.41283e+05    4.72917e+05   -2.77263e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94638e+04   -2.86896e+06    5.63759e+05   -2.30520e+06    6.82288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09028e+02   -2.08117e+02    8.96457e+01    4.61800e-06


DD  step 67389999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       67390000   134780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36301e+03    2.38881e+04    1.64541e+04    1.45039e+03   -4.17504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34181e+03    1.40619e+05    4.69993e+05   -2.76145e+04   -3.52301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95622e+04   -2.86713e+06    5.66088e+05   -2.30104e+06    6.82354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.06443e+02   -5.07355e+01    4.44809e-06


DD  step 67394999  vol min/aver 0.706  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       67395000   134790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40140e+03    2.43449e+04    1.65365e+04    1.42860e+03   -4.24469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29248e+03    1.40836e+05    4.73201e+05   -2.76903e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95030e+04   -2.87070e+06    5.64750e+05   -2.30595e+06    6.82424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.07577e+02    1.39933e+01    4.70482e-06


DD  step 67399999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       67400000   134800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53636e+03    2.38845e+04    1.67689e+04    1.47915e+03   -4.18462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22466e+03    1.40957e+05    4.74082e+05   -2.77256e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96884e+04   -2.87049e+06    5.66978e+05   -2.30351e+06    6.82490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10792e+02   -2.08106e+02    1.50705e+01    4.69292e-06


DD  step 67404999  vol min/aver 0.701  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       67405000   134810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38494e+03    2.40474e+04    1.67387e+04    1.46142e+03   -4.18725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33190e+03    1.40835e+05    4.70067e+05   -2.76744e+04   -3.52288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94165e+04   -2.86646e+06    5.65457e+05   -2.30100e+06    6.82557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.07339e+02   -2.03548e+01    4.52130e-06


DD  step 67409999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       67410000   134820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52502e+03    2.40337e+04    1.65973e+04    1.46155e+03   -4.19013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16057e+03    1.40758e+05    4.75076e+05   -2.77260e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93567e+04   -2.87241e+06    5.64156e+05   -2.30825e+06    6.82627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.08112e+02    3.07905e+01    4.49640e-06


DD  step 67414999  vol min/aver 0.706  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       67415000   134830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54909e+03    2.37861e+04    1.63689e+04    1.39016e+03   -4.14422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31843e+03    1.41102e+05    4.75500e+05   -2.77916e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93092e+04   -2.87217e+06    5.63118e+05   -2.30906e+06    6.82692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08676e+02   -2.09097e+02    1.16732e+02    4.49667e-06


DD  step 67419999  vol min/aver 0.692  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       67420000   134840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44367e+03    2.44193e+04    1.66877e+04    1.51193e+03   -4.15592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31178e+03    1.40448e+05    4.71710e+05   -2.77224e+04   -3.52611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93343e+04   -2.86812e+06    5.65549e+05   -2.30257e+06    6.82760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.08059e+02   -1.91736e+01    4.62294e-06


DD  step 67424999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       67425000   134850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48397e+03    2.40794e+04    1.66084e+04    1.46047e+03   -4.21074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14959e+03    1.40549e+05    4.73572e+05   -2.77406e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93134e+04   -2.87107e+06    5.66621e+05   -2.30445e+06    6.82824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.08330e+02   -6.46561e-01    4.50286e-06


DD  step 67429999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       67430000   134860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49760e+03    2.43202e+04    1.65936e+04    1.48330e+03   -4.27081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31386e+03    1.40847e+05    4.73808e+05   -2.77309e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93710e+04   -2.86978e+06    5.66253e+05   -2.30353e+06    6.82890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.08185e+02    5.38971e+01    4.60113e-06


DD  step 67434999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       67435000   134870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09799e+03    2.38937e+04    1.66650e+04    1.54274e+03   -4.25210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36456e+03    1.41425e+05    4.75782e+05   -2.77611e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94555e+04   -2.87098e+06    5.63770e+05   -2.30721e+06    6.82958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09033e+02   -2.08639e+02    1.45566e+02    4.52396e-06


DD  step 67439999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       67440000   134880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50170e+03    2.38716e+04    1.65611e+04    1.52645e+03   -4.36818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26627e+03    1.41401e+05    4.74592e+05   -2.77109e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94353e+04   -2.87246e+06    5.64528e+05   -2.30793e+06    6.83026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.07886e+02    5.98432e+01    4.44008e-06


DD  step 67444999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       67445000   134890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52529e+03    2.38444e+04    1.67830e+04    1.46275e+03   -4.40903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31352e+03    1.41083e+05    4.72921e+05   -2.77019e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95636e+04   -2.87107e+06    5.66274e+05   -2.30479e+06    6.83092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.07751e+02    4.07468e+01    4.50944e-06


DD  step 67449999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       67450000   134900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36521e+03    2.39450e+04    1.65194e+04    1.34071e+03   -4.23987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13494e+03    1.41151e+05    4.71006e+05   -2.76839e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95317e+04   -2.87073e+06    5.64857e+05   -2.30587e+06    6.83151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.07482e+02   -7.45353e+01    4.45482e-06


DD  step 67454999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.550
           Step           Time
       67455000   134910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59335e+03    2.38058e+04    1.65950e+04    1.40525e+03   -4.33564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19085e+03    1.41511e+05    4.70107e+05   -2.77019e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95849e+04   -2.87363e+06    5.64288e+05   -2.30934e+06    6.83225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.07751e+02   -1.02894e+02    4.55308e-06


DD  step 67459999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       67460000   134920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51229e+03    2.40422e+04    1.64341e+04    1.37783e+03   -4.22620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18983e+03    1.41476e+05    4.74407e+05   -2.77185e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98482e+04   -2.87060e+06    5.64430e+05   -2.30617e+06    6.83296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.07999e+02    3.30151e+01    4.58220e-06


DD  step 67464999  vol min/aver 0.698  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       67465000   134930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40945e+03    2.40296e+04    1.67406e+04    1.38334e+03   -4.13770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20012e+03    1.41136e+05    4.72938e+05   -2.76991e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96396e+04   -2.86953e+06    5.65854e+05   -2.30367e+06    6.83358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07709e+02    1.12385e+01    4.51372e-06


DD  step 67469999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       67470000   134940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56295e+03    2.36059e+04    1.66022e+04    1.43846e+03   -4.26824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28781e+03    1.41251e+05    4.73932e+05   -2.76653e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93939e+04   -2.87229e+06    5.64612e+05   -2.30768e+06    6.83428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.07202e+02   -3.52571e+01    4.47073e-06


DD  step 67474999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.589
           Step           Time
       67475000   134950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30926e+03    2.35596e+04    1.65020e+04    1.49892e+03   -4.12087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25941e+03    1.41851e+05    4.72433e+05   -2.77363e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.87227e+06    5.63948e+05   -2.30832e+06    6.83490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09131e+02   -2.08267e+02   -2.06481e+01    4.42431e-06


DD  step 67479999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       67480000   134960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52904e+03    2.35298e+04    1.66356e+04    1.43398e+03   -4.34205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41434e+03    1.41610e+05    4.76085e+05   -2.77398e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95691e+04   -2.87032e+06    5.62769e+05   -2.30755e+06    6.83562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08485e+02   -2.08319e+02    1.27907e+02    4.56320e-06


DD  step 67484999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       67485000   134970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66866e+03    2.39514e+04    1.65115e+04    1.46168e+03   -4.18674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25292e+03    1.41374e+05    4.71436e+05   -2.77004e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93144e+04   -2.87198e+06    5.64763e+05   -2.30722e+06    6.83626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.07728e+02   -7.67271e+01    4.54166e-06


DD  step 67489999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       67490000   134980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76394e+03    2.38377e+04    1.65398e+04    1.48743e+03   -4.18831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28847e+03    1.40588e+05    4.73436e+05   -2.76250e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96150e+04   -2.87163e+06    5.66143e+05   -2.30549e+06    6.83692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.06600e+02   -4.65615e+01    4.55457e-06


DD  step 67494999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       67495000   134990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52458e+03    2.39962e+04    1.63754e+04    1.34569e+03   -4.21130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20318e+03    1.41454e+05    4.73041e+05   -2.77407e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96148e+04   -2.86954e+06    5.65556e+05   -2.30399e+06    6.83758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.08332e+02    6.36972e+01    4.52216e-06


DD  step 67499999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       67500000   135000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47546e+03    2.41855e+04    1.66077e+04    1.43009e+03   -4.18435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18295e+03    1.41547e+05    4.73241e+05   -2.77438e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93280e+04   -2.87309e+06    5.65466e+05   -2.30763e+06    6.83824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.08379e+02    2.72056e+01    4.50719e-06


DD  step 67504999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       67505000   135010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53326e+03    2.39670e+04    1.66653e+04    1.48125e+03   -4.27263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17568e+03    1.41502e+05    4.73059e+05   -2.77047e+04   -3.53335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92884e+04   -2.87366e+06    5.67021e+05   -2.30664e+06    6.83889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10815e+02   -2.07792e+02   -5.87246e+01    4.48975e-06


DD  step 67509999  vol min/aver 0.712  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       67510000   135020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55081e+03    2.38809e+04    1.64565e+04    1.51572e+03   -4.14570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16534e+03    1.41997e+05    4.68421e+05   -2.76983e+04   -3.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95815e+04   -2.87086e+06    5.64413e+05   -2.30645e+06    6.83958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.07697e+02   -1.24483e+02    4.57667e-06

Writing checkpoint, step 67511100 at Tue Sep 12 21:16:54 2023



DD  step 67514999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       67515000   135030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32434e+03    2.42189e+04    1.66507e+04    1.44262e+03   -4.15874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25838e+03    1.41579e+05    4.74272e+05   -2.77461e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93869e+04   -2.86841e+06    5.67331e+05   -2.30108e+06    6.84022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10985e+02   -2.08413e+02    1.30259e+02    4.47122e-06


DD  step 67519999  vol min/aver 0.703  load imb.: force  5.4%  pme mesh/force 0.629
           Step           Time
       67520000   135040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54937e+03    2.45540e+04    1.65996e+04    1.55407e+03   -4.16068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31300e+03    1.41088e+05    4.73428e+05   -2.77511e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95500e+04   -2.86786e+06    5.67135e+05   -2.30073e+06    6.84094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.08488e+02    1.09299e+02    4.59138e-06


DD  step 67524999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       67525000   135050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53226e+03    2.43185e+04    1.66245e+04    1.44272e+03   -4.19990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27678e+03    1.41068e+05    4.71379e+05   -2.77198e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95448e+04   -2.86887e+06    5.66899e+05   -2.30198e+06    6.84155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.08018e+02    3.15944e+01    4.60962e-06


DD  step 67529999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       67530000   135060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43946e+03    2.41445e+04    1.67759e+04    1.42255e+03   -4.23646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23918e+03    1.41452e+05    4.70526e+05   -2.76892e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94897e+04   -2.86892e+06    5.64885e+05   -2.30403e+06    6.84222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.07560e+02   -4.16672e+01    4.55806e-06


DD  step 67534999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       67535000   135070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44992e+03    2.36009e+04    1.65169e+04    1.46827e+03   -4.22651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25018e+03    1.41709e+05    4.75544e+05   -2.77074e+04   -3.53549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96221e+04   -2.87326e+06    5.64037e+05   -2.30923e+06    6.84292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09180e+02   -2.07833e+02    5.69338e+01    4.59541e-06


DD  step 67539999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       67540000   135080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64121e+03    2.40031e+04    1.66360e+04    1.38382e+03   -4.35129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22962e+03    1.42555e+05    4.74458e+05   -2.76824e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94443e+04   -2.86974e+06    5.63443e+05   -2.30630e+06    6.84362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08854e+02   -2.07458e+02    3.28986e+01    4.54778e-06


DD  step 67544999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       67545000   135090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58165e+03    2.38627e+04    1.66793e+04    1.43637e+03   -4.31110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33514e+03    1.41290e+05    4.69772e+05   -2.77574e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93725e+04   -2.87105e+06    5.64101e+05   -2.30695e+06    6.84426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.08583e+02   -4.69624e+01    4.55037e-06


DD  step 67549999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       67550000   135100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64571e+03    2.42634e+04    1.65875e+04    1.57536e+03   -4.21841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25544e+03    1.41329e+05    4.72590e+05   -2.76939e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.86831e+06    5.67497e+05   -2.30082e+06    6.84489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11077e+02   -2.07631e+02    3.31504e+01    4.59385e-06


DD  step 67554999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       67555000   135110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53532e+03    2.43313e+04    1.66788e+04    1.37750e+03   -4.48989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08863e+03    1.41149e+05    4.72061e+05   -2.77588e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96870e+04   -2.86881e+06    5.63926e+05   -2.30488e+06    6.84557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09119e+02   -2.08604e+02    1.88324e+01    4.67101e-06


DD  step 67559999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       67560000   135120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51575e+03    2.37661e+04    1.65751e+04    1.40022e+03   -4.26084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38325e+03    1.41050e+05    4.72688e+05   -2.77217e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96269e+04   -2.87242e+06    5.62991e+05   -2.30943e+06    6.84625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08606e+02   -2.08047e+02    3.38700e+01    4.48427e-06


DD  step 67564999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       67565000   135130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67648e+03    2.42288e+04    1.64165e+04    1.40705e+03   -4.22803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30672e+03    1.40951e+05    4.76544e+05   -2.77559e+04   -3.53794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92338e+04   -2.87516e+06    5.66532e+05   -2.30863e+06    6.84693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.08560e+02    8.53126e+01    4.47726e-06


DD  step 67569999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       67570000   135140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57837e+03    2.39505e+04    1.65471e+04    1.40907e+03   -4.33935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34749e+03    1.41229e+05    4.73005e+05   -2.77358e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94112e+04   -2.87125e+06    5.65601e+05   -2.30565e+06    6.84761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.08259e+02    2.29093e+01    4.54730e-06


DD  step 67574999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       67575000   135150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29475e+03    2.40342e+04    1.64833e+04    1.40978e+03   -4.17089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32952e+03    1.41585e+05    4.72022e+05   -2.76985e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95210e+04   -2.87401e+06    5.64351e+05   -2.30966e+06    6.84823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.07700e+02   -2.58791e+01    4.55221e-06


DD  step 67579999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       67580000   135160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41595e+03    2.39276e+04    1.65929e+04    1.47314e+03   -4.13980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28677e+03    1.41218e+05    4.74839e+05   -2.77583e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96553e+04   -2.87204e+06    5.65864e+05   -2.30617e+06    6.84892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.08596e+02    1.07213e+02    4.63246e-06


DD  step 67584999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       67585000   135170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46360e+03    2.37816e+04    1.64197e+04    1.32217e+03   -4.18512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34669e+03    1.41553e+05    4.72343e+05   -2.77356e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94106e+04   -2.87319e+06    5.66055e+05   -2.30713e+06    6.84959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.08256e+02    1.95706e+01    4.52923e-06


DD  step 67589999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       67590000   135180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68218e+03    2.35668e+04    1.64359e+04    1.56000e+03   -4.09789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10234e+03    1.41036e+05    4.71568e+05   -2.76839e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92799e+04   -2.87016e+06    5.64688e+05   -2.30547e+06    6.85020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.07480e+02   -7.91541e+01    4.50489e-06


DD  step 67594999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       67595000   135190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47570e+03    2.41160e+04    1.65993e+04    1.41007e+03   -4.29350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27361e+03    1.41066e+05    4.72291e+05   -2.76759e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95262e+04   -2.86968e+06    5.66629e+05   -2.30305e+06    6.85094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.07361e+02   -3.68155e+00    4.53276e-06


DD  step 67599999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       67600000   135200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08313e+03    2.40423e+04    1.65715e+04    1.40622e+03   -4.10665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41804e+03    1.41712e+05    4.69843e+05   -2.77235e+04   -3.52419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94762e+04   -2.86747e+06    5.66447e+05   -2.30102e+06    6.85153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.08074e+02    4.12032e+01    4.51396e-06


DD  step 67604999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       67605000   135210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53723e+03    2.41137e+04    1.64930e+04    1.34353e+03   -4.29825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31456e+03    1.41207e+05    4.72433e+05   -2.77346e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92247e+04   -2.87474e+06    5.65540e+05   -2.30920e+06    6.85217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.08241e+02   -6.10441e+01    4.61615e-06


DD  step 67609999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       67610000   135220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65077e+03    2.35256e+04    1.65310e+04    1.46294e+03   -4.23753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30140e+03    1.41202e+05    4.70302e+05   -2.76978e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95654e+04   -2.87269e+06    5.66035e+05   -2.30665e+06    6.85284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.07690e+02   -8.13240e+01    4.60491e-06


DD  step 67614999  vol min/aver 0.621  load imb.: force 17.4%  pme mesh/force 0.562
           Step           Time
       67615000   135230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37052e+03    2.39863e+04    1.65937e+04    1.40634e+03   -4.31188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27329e+03    1.41004e+05    4.71719e+05   -2.77145e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96517e+04   -2.87261e+06    5.64460e+05   -2.30815e+06    6.85354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.07940e+02   -2.25003e+01    4.62926e-06


DD  step 67619999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       67620000   135240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25784e+03    2.43036e+04    1.66406e+04    1.49274e+03   -4.11568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27487e+03    1.41331e+05    4.75044e+05   -2.77628e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96674e+04   -2.86943e+06    5.65500e+05   -2.30393e+06    6.85419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.08664e+02    8.49010e+01    4.60279e-06


DD  step 67624999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       67625000   135250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55626e+03    2.39031e+04    1.64254e+04    1.23177e+03   -4.06298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17921e+03    1.40799e+05    4.70912e+05   -2.77050e+04   -3.52677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96092e+04   -2.86993e+06    5.66197e+05   -2.30373e+06    6.85485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.07797e+02   -6.02755e+01    4.46692e-06


DD  step 67629999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       67630000   135260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40704e+03    2.42033e+04    1.66237e+04    1.43731e+03   -4.19633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21509e+03    1.41406e+05    4.72514e+05   -2.76817e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.86669e+06    5.66830e+05   -2.29986e+06    6.85554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.07448e+02   -3.16403e+01    4.63253e-06


DD  step 67634999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       67635000   135270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49746e+03    2.39727e+04    1.66267e+04    1.51853e+03   -4.21149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41743e+03    1.41269e+05    4.70388e+05   -2.77100e+04   -3.52394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95028e+04   -2.86667e+06    5.66942e+05   -2.29972e+06    6.85616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10772e+02   -2.07872e+02    3.05618e+00    4.44633e-06


DD  step 67639999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       67640000   135280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43664e+03    2.40018e+04    1.65151e+04    1.48989e+03   -4.05302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26976e+03    1.41106e+05    4.71178e+05   -2.77199e+04   -3.52605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95705e+04   -2.86825e+06    5.64356e+05   -2.30390e+06    6.85685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.08021e+02   -2.98039e+01    4.54828e-06

Writing checkpoint, step 67640900 at Tue Sep 12 21:31:54 2023



DD  step 67644999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       67645000   135290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20971e+03    2.39225e+04    1.66340e+04    1.36117e+03   -4.19014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20060e+03    1.41680e+05    4.69577e+05   -2.76899e+04   -3.52605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95853e+04   -2.86976e+06    5.65885e+05   -2.30387e+06    6.85749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.07571e+02   -7.55694e+01    4.60616e-06


DD  step 67649999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       67650000   135300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14116e+03    2.40166e+04    1.65257e+04    1.48695e+03   -4.07270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32890e+03    1.41153e+05    4.72670e+05   -2.76991e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96859e+04   -2.86873e+06    5.64328e+05   -2.30440e+06    6.85818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.07708e+02    1.70186e+01    4.56466e-06


DD  step 67654999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       67655000   135310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55424e+03    2.41179e+04    1.62612e+04    1.39918e+03   -4.15572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23991e+03    1.41735e+05    4.70212e+05   -2.76933e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95151e+04   -2.87060e+06    5.64701e+05   -2.30590e+06    6.85881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.07622e+02   -7.58224e+01    4.56848e-06


DD  step 67659999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       67660000   135320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47696e+03    2.34519e+04    1.66413e+04    1.41174e+03   -4.17987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36720e+03    1.41527e+05    4.73129e+05   -2.77259e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94885e+04   -2.87283e+06    5.62968e+05   -2.30986e+06    6.85945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08594e+02   -2.08110e+02   -4.61580e+00    4.73718e-06


DD  step 67664999  vol min/aver 0.690  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       67665000   135330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41557e+03    2.43969e+04    1.62902e+04    1.37657e+03   -4.15301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17377e+03    1.40880e+05    4.71222e+05   -2.77100e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95986e+04   -2.87178e+06    5.64733e+05   -2.30705e+06    6.86014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.07872e+02   -6.32824e+01    4.56079e-06


DD  step 67669999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       67670000   135340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68435e+03    2.34288e+04    1.66519e+04    1.41014e+03   -4.27544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20612e+03    1.41214e+05    4.72182e+05   -2.77525e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90970e+04   -2.87366e+06    5.65143e+05   -2.30852e+06    6.86081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.08510e+02   -6.25782e+01    4.59758e-06


DD  step 67674999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       67675000   135350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38627e+03    2.36402e+04    1.66615e+04    1.41280e+03   -4.07682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19541e+03    1.41026e+05    4.71011e+05   -2.76859e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92042e+04   -2.87298e+06    5.63578e+05   -2.30940e+06    6.86147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08928e+02   -2.07510e+02   -6.12019e+01    4.62529e-06


DD  step 67679999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       67680000   135360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61134e+03    2.37271e+04    1.65813e+04    1.46000e+03   -4.20340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20216e+03    1.41435e+05    4.68667e+05   -2.76819e+04   -3.52492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93499e+04   -2.86977e+06    5.64767e+05   -2.30500e+06    6.86219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.07452e+02   -7.93097e+01    4.53742e-06


DD  step 67684999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       67685000   135370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68204e+03    2.41313e+04    1.65555e+04    1.46442e+03   -4.22822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35147e+03    1.41262e+05    4.74734e+05   -2.76870e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93260e+04   -2.87021e+06    5.67523e+05   -2.30268e+06    6.86289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11091e+02   -2.07528e+02    6.43463e+01    4.53230e-06


DD  step 67689999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       67690000   135380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50683e+03    2.38510e+04    1.65939e+04    1.37806e+03   -4.21146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14276e+03    1.41581e+05    4.73293e+05   -2.77224e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94825e+04   -2.87423e+06    5.66163e+05   -2.30807e+06    6.86352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.08057e+02   -7.09054e+01    4.60655e-06


DD  step 67694999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       67695000   135390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58334e+03    2.40036e+04    1.65816e+04    1.39346e+03   -4.26499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35292e+03    1.41072e+05    4.75493e+05   -2.76989e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96129e+04   -2.86794e+06    5.66590e+05   -2.30134e+06    6.86418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.07706e+02    1.02467e+02    4.57019e-06


DD  step 67699999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       67700000   135400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62020e+03    2.39423e+04    1.66088e+04    1.39648e+03   -4.13659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32551e+03    1.40802e+05    4.75822e+05   -2.77435e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94651e+04   -2.86927e+06    5.64630e+05   -2.30464e+06    6.86479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.08375e+02    1.11507e+02    4.62601e-06


DD  step 67704999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       67705000   135410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35689e+03    2.39341e+04    1.67723e+04    1.41562e+03   -4.25655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17957e+03    1.41318e+05    4.70923e+05   -2.76386e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93516e+04   -2.87033e+06    5.65728e+05   -2.30460e+06    6.86541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.06804e+02   -6.72878e+01    4.58240e-06


DD  step 67709999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       67710000   135420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62527e+03    2.38974e+04    1.66985e+04    1.34996e+03   -4.33724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21973e+03    1.40939e+05    4.74833e+05   -2.77650e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92590e+04   -2.87327e+06    5.64672e+05   -2.30860e+06    6.86620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.08697e+02    4.39206e+01    4.55527e-06


DD  step 67714999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       67715000   135430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46282e+03    2.37034e+04    1.65874e+04    1.39075e+03   -4.19708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25857e+03    1.41249e+05    4.74617e+05   -2.77355e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94495e+04   -2.87088e+06    5.63259e+05   -2.30762e+06    6.86681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08753e+02   -2.08255e+02    3.29902e+01    4.54667e-06


DD  step 67719999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       67720000   135440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72347e+03    2.39970e+04    1.67356e+04    1.51267e+03   -4.32458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14711e+03    1.41138e+05    4.72025e+05   -2.76773e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95105e+04   -2.87041e+06    5.63764e+05   -2.30665e+06    6.86750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.07382e+02   -7.71721e+01    4.54083e-06


DD  step 67724999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       67725000   135450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35668e+03    2.39871e+04    1.65219e+04    1.46385e+03   -4.21752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29952e+03    1.40788e+05    4.69716e+05   -2.76589e+04   -3.52576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93809e+04   -2.87012e+06    5.64676e+05   -2.30544e+06    6.86809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.07107e+02   -9.82118e+01    4.53399e-06


DD  step 67729999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       67730000   135460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40556e+03    2.41360e+04    1.65069e+04    1.50366e+03   -4.33800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20180e+03    1.40782e+05    4.70155e+05   -2.77155e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96438e+04   -2.87289e+06    5.65617e+05   -2.30727e+06    6.86878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.07955e+02   -1.13088e+02    4.58933e-06


DD  step 67734999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       67735000   135470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86329e+03    2.39320e+04    1.65822e+04    1.47359e+03   -4.23271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28416e+03    1.41440e+05    4.71768e+05   -2.76866e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93826e+04   -2.86850e+06    5.64425e+05   -2.30407e+06    6.86947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.07521e+02   -3.69043e+01    4.45786e-06


DD  step 67739999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       67740000   135480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76597e+03    2.37627e+04    1.66964e+04    1.38086e+03   -4.17452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29226e+03    1.41760e+05    4.75404e+05   -2.77567e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94180e+04   -2.86837e+06    5.64619e+05   -2.30375e+06    6.87014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.08572e+02    1.05228e+02    4.63579e-06


DD  step 67744999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       67745000   135490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67520e+03    2.41930e+04    1.64310e+04    1.41448e+03   -4.24693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15628e+03    1.41762e+05    4.71273e+05   -2.76522e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97313e+04   -2.86968e+06    5.68047e+05   -2.30163e+06    6.87071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11378e+02   -2.07006e+02   -5.78254e+01    4.59794e-06


DD  step 67749999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       67750000   135500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23131e+03    2.35107e+04    1.64825e+04    1.32683e+03   -4.11458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11471e+03    1.41582e+05    4.78316e+05   -2.77027e+04   -3.53936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91342e+04   -2.87548e+06    5.64308e+05   -2.31117e+06    6.87142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09328e+02   -2.07762e+02    9.33247e+01    4.48279e-06


DD  step 67754999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       67755000   135510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65589e+03    2.37689e+04    1.66012e+04    1.42378e+03   -4.11444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19226e+03    1.41450e+05    4.73959e+05   -2.77159e+04   -3.53299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94051e+04   -2.87237e+06    5.68651e+05   -2.30372e+06    6.87208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11709e+02   -2.07960e+02   -4.71282e+01    4.62054e-06


DD  step 67759999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       67760000   135520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43179e+03    2.37778e+04    1.68100e+04    1.46297e+03   -4.28250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40453e+03    1.41211e+05    4.74225e+05   -2.76771e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94404e+04   -2.87116e+06    5.66691e+05   -2.30447e+06    6.87275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.07379e+02    4.97883e+01    4.61330e-06


DD  step 67764999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       67765000   135530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60813e+03    2.38281e+04    1.65312e+04    1.36876e+03   -4.17785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27683e+03    1.40837e+05    4.72930e+05   -2.76707e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96089e+04   -2.87032e+06    5.62556e+05   -2.30776e+06    6.87346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08368e+02   -2.07284e+02   -4.46931e+01    4.44908e-06


DD  step 67769999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       67770000   135540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39912e+03    2.36800e+04    1.64111e+04    1.34678e+03   -4.21700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30399e+03    1.41516e+05    4.74228e+05   -2.77306e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92146e+04   -2.87317e+06    5.64397e+05   -2.30877e+06    6.87407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09377e+02   -2.08182e+02    1.24802e+01    4.55324e-06

Writing checkpoint, step 67770800 at Tue Sep 12 21:46:54 2023



DD  step 67774999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       67775000   135550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83527e+03    2.40881e+04    1.66080e+04    1.37770e+03   -4.20882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31033e+03    1.41035e+05    4.71592e+05   -2.77125e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98256e+04   -2.86989e+06    5.67143e+05   -2.30274e+06    6.87475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.07910e+02    1.79365e+01    4.56148e-06


DD  step 67779999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       67780000   135560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65628e+03    2.38478e+04    1.62696e+04    1.39581e+03   -4.20493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31890e+03    1.41626e+05    4.78732e+05   -2.76815e+04   -3.53653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94965e+04   -2.87107e+06    5.66338e+05   -2.30473e+06    6.87545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.07445e+02    1.34325e+02    4.57253e-06


DD  step 67784999  vol min/aver 0.741  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       67785000   135570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49540e+03    2.37367e+04    1.66320e+04    1.37856e+03   -4.35940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31774e+03    1.41385e+05    4.74165e+05   -2.77147e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93816e+04   -2.87302e+06    5.64679e+05   -2.30834e+06    6.87612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.07942e+02    6.38073e+01    4.47382e-06


DD  step 67789999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       67790000   135580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47821e+03    2.38619e+04    1.66728e+04    1.44349e+03   -4.26558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21733e+03    1.41578e+05    4.73184e+05   -2.76810e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94007e+04   -2.87056e+06    5.67438e+05   -2.30312e+06    6.87680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11044e+02   -2.07437e+02    1.22002e+01    4.57619e-06


DD  step 67794999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       67795000   135590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34788e+03    2.40753e+04    1.64564e+04    1.48014e+03   -4.20009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25184e+03    1.41355e+05    4.71942e+05   -2.77244e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94272e+04   -2.87367e+06    5.64822e+05   -2.30884e+06    6.87744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.08087e+02   -5.37025e+01    4.50040e-06


DD  step 67799999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       67800000   135600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48262e+03    2.40486e+04    1.63268e+04    1.44177e+03   -4.21685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33032e+03    1.41458e+05    4.72646e+05   -2.77017e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97765e+04   -2.87052e+06    5.66130e+05   -2.30439e+06    6.87812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.07747e+02    2.98553e+01    4.60793e-06


DD  step 67804999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       67805000   135610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58046e+03    2.39984e+04    1.65956e+04    1.48531e+03   -4.34833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14721e+03    1.41203e+05    4.72388e+05   -2.76836e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95087e+04   -2.87008e+06    5.65504e+05   -2.30458e+06    6.87881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.07477e+02   -2.11059e+01    4.53057e-06


DD  step 67809999  vol min/aver 0.725  load imb.: force  3.7%  pme mesh/force 0.566
           Step           Time
       67810000   135620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49204e+03    2.42732e+04    1.65103e+04    1.38801e+03   -4.19590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23708e+03    1.41643e+05    4.73858e+05   -2.77044e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95506e+04   -2.87136e+06    5.67063e+05   -2.30430e+06    6.87947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.07788e+02    4.09583e+01    4.60808e-06


DD  step 67814999  vol min/aver 0.742  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       67815000   135630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46244e+03    2.40184e+04    1.65694e+04    1.40447e+03   -4.37370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25026e+03    1.41482e+05    4.73397e+05   -2.76945e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94457e+04   -2.86969e+06    5.67009e+05   -2.30268e+06    6.88010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.07640e+02    3.78698e+01    4.71548e-06


DD  step 67819999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       67820000   135640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46964e+03    2.39021e+04    1.65229e+04    1.43321e+03   -4.29772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25388e+03    1.41534e+05    4.73717e+05   -2.77119e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97072e+04   -2.86950e+06    5.66193e+05   -2.30331e+06    6.88078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.07901e+02    8.08964e+01    4.62685e-06


DD  step 67824999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       67825000   135650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58589e+03    2.42980e+04    1.66898e+04    1.52807e+03   -4.37923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26480e+03    1.40889e+05    4.75330e+05   -2.77154e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94411e+04   -2.87019e+06    5.66836e+05   -2.30335e+06    6.88143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.07953e+02    9.70791e+01    4.52152e-06


DD  step 67829999  vol min/aver 0.732  load imb.: force  4.6%  pme mesh/force 0.604
           Step           Time
       67830000   135660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64975e+03    2.35583e+04    1.65539e+04    1.60238e+03   -4.21804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21757e+03    1.41683e+05    4.72531e+05   -2.77582e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94159e+04   -2.87350e+06    5.65198e+05   -2.30830e+06    6.88209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.08594e+02    1.56834e+00    4.56984e-06


DD  step 67834999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       67835000   135670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69266e+03    2.39361e+04    1.66956e+04    1.35516e+03   -4.22616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22218e+03    1.41016e+05    4.72784e+05   -2.77216e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93704e+04   -2.87256e+06    5.67395e+05   -2.30516e+06    6.88277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11020e+02   -2.08046e+02   -4.99336e+01    4.52584e-06


DD  step 67839999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       67840000   135680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60628e+03    2.39358e+04    1.64682e+04    1.50139e+03   -4.31059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28859e+03    1.41693e+05    4.75934e+05   -2.77089e+04   -3.53256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95032e+04   -2.86965e+06    5.65944e+05   -2.30370e+06    6.88344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.07855e+02    1.01230e+02    4.46855e-06


DD  step 67844999  vol min/aver 0.710  load imb.: force  1.7%  pme mesh/force 0.560
           Step           Time
       67845000   135690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48754e+03    2.36979e+04    1.65808e+04    1.41386e+03   -4.23718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26309e+03    1.41446e+05    4.73507e+05   -2.77221e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95437e+04   -2.87163e+06    5.65104e+05   -2.30652e+06    6.88410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.08053e+02    3.91787e+01    4.52946e-06


DD  step 67849999  vol min/aver 0.721  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       67850000   135700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38429e+03    2.36284e+04    1.66634e+04    1.40139e+03   -4.25547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38254e+03    1.41998e+05    4.71330e+05   -2.77489e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87092e+06    5.63221e+05   -2.30770e+06    6.88476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08732e+02   -2.08455e+02    4.85284e+01    4.57854e-06


DD  step 67854999  vol min/aver 0.720  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       67855000   135710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47074e+03    2.35719e+04    1.63604e+04    1.49526e+03   -4.22917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36850e+03    1.41650e+05    4.73667e+05   -2.76991e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95032e+04   -2.87077e+06    5.63752e+05   -2.30702e+06    6.88546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09023e+02   -2.07709e+02    1.26332e+01    4.61590e-06


DD  step 67859999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       67860000   135720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69078e+03    2.42816e+04    1.66025e+04    1.43797e+03   -4.22787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40808e+03    1.41501e+05    4.71154e+05   -2.77294e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94730e+04   -2.86943e+06    5.68268e+05   -2.30116e+06    6.88612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11499e+02   -2.08162e+02   -4.68536e+00    4.55782e-06


DD  step 67864999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       67865000   135730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29657e+03    2.39369e+04    1.65976e+04    1.45098e+03   -4.21357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33996e+03    1.41771e+05    4.74175e+05   -2.76800e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96298e+04   -2.86837e+06    5.64856e+05   -2.30351e+06    6.88677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.07423e+02    5.80116e+01    4.59790e-06


DD  step 67869999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       67870000   135740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65873e+03    2.39499e+04    1.65404e+04    1.40854e+03   -4.29143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14898e+03    1.41172e+05    4.70705e+05   -2.76650e+04   -3.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.86883e+06    5.67490e+05   -2.30134e+06    6.88743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11073e+02   -2.07198e+02   -9.29111e+01    4.63871e-06


DD  step 67874999  vol min/aver 0.641  load imb.: force  9.8%  pme mesh/force 0.605
           Step           Time
       67875000   135750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51233e+03    2.40563e+04    1.68828e+04    1.56139e+03   -4.22679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22479e+03    1.41412e+05    4.70728e+05   -2.77183e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96709e+04   -2.86876e+06    5.64958e+05   -2.30380e+06    6.88814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.07997e+02   -3.97009e+01    4.52824e-06


DD  step 67879999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       67880000   135760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52565e+03    2.41176e+04    1.64838e+04    1.34804e+03   -4.18898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22045e+03    1.41898e+05    4.71472e+05   -2.76902e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93184e+04   -2.86899e+06    5.64045e+05   -2.30495e+06    6.88883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09184e+02   -2.07575e+02   -1.58851e+01    4.60301e-06


DD  step 67884999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       67885000   135770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51009e+03    2.38956e+04    1.64725e+04    1.48093e+03   -4.36759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29782e+03    1.41869e+05    4.72572e+05   -2.77113e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93582e+04   -2.87184e+06    5.63579e+05   -2.30827e+06    6.88947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08929e+02   -2.07892e+02    4.72144e+00    4.44863e-06


DD  step 67889999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       67890000   135780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62975e+03    2.34494e+04    1.65459e+04    1.38342e+03   -4.20020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36902e+03    1.41825e+05    4.73732e+05   -2.77312e+04   -3.53420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.87376e+06    5.65658e+05   -2.30810e+06    6.89014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.08190e+02    2.20700e+01    4.55526e-06


DD  step 67894999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       67895000   135790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55702e+03    2.36795e+04    1.66377e+04    1.43806e+03   -4.22269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21772e+03    1.41552e+05    4.70994e+05   -2.77246e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96089e+04   -2.87055e+06    5.65255e+05   -2.30529e+06    6.89080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08090e+02   -1.68721e+01    4.53579e-06


DD  step 67899999  vol min/aver 0.697  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       67900000   135800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75858e+03    2.37601e+04    1.67726e+04    1.54726e+03   -4.30849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27816e+03    1.41655e+05    4.70860e+05   -2.77008e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94705e+04   -2.86770e+06    5.66034e+05   -2.30166e+06    6.89151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.07735e+02   -5.40078e+01    4.58634e-06

Writing checkpoint, step 67900650 at Tue Sep 12 22:01:54 2023



DD  step 67904999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       67905000   135810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43267e+03    2.39345e+04    1.66011e+04    1.36402e+03   -4.34960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28641e+03    1.41675e+05    4.76245e+05   -2.77221e+04   -3.53771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95376e+04   -2.87470e+06    5.64986e+05   -2.30972e+06    6.89215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.08053e+02    5.97662e+01    4.51546e-06


DD  step 67909999  vol min/aver 0.711  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       67910000   135820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62203e+03    2.40631e+04    1.67723e+04    1.35193e+03   -4.27458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10370e+03    1.40989e+05    4.73060e+05   -2.76561e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96220e+04   -2.87313e+06    5.66083e+05   -2.30704e+06    6.89282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.07065e+02   -3.98008e+01    4.49238e-06


DD  step 67914999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       67915000   135830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29569e+03    2.36092e+04    1.68658e+04    1.44822e+03   -4.30515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23229e+03    1.41291e+05    4.74675e+05   -2.77159e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95223e+04   -2.87298e+06    5.63374e+05   -2.30960e+06    6.89352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08816e+02   -2.07961e+02    2.10477e+01    4.48053e-06


DD  step 67919999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       67920000   135840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68826e+03    2.39703e+04    1.64459e+04    1.51185e+03   -4.20799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35742e+03    1.41195e+05    4.70437e+05   -2.77308e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95921e+04   -2.87111e+06    5.65216e+05   -2.30589e+06    6.89423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.08184e+02   -1.49088e+01    4.53882e-06


DD  step 67924999  vol min/aver 0.691  load imb.: force  3.7%  pme mesh/force 0.570
           Step           Time
       67925000   135850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39214e+03    2.39897e+04    1.66425e+04    1.41003e+03   -4.30347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36015e+03    1.41455e+05    4.74546e+05   -2.76737e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94727e+04   -2.87130e+06    5.62955e+05   -2.30834e+06    6.89483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08586e+02   -2.07328e+02    1.46444e+01    4.59110e-06


DD  step 67929999  vol min/aver 0.744  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       67930000   135860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32231e+03    2.41840e+04    1.64803e+04    1.31649e+03   -4.19798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27034e+03    1.41406e+05    4.71771e+05   -2.76947e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94138e+04   -2.86770e+06    5.67802e+05   -2.29990e+06    6.89548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11244e+02   -2.07643e+02   -4.79111e+00    4.53626e-06


DD  step 67934999  vol min/aver 0.729  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       67935000   135870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73797e+03    2.37880e+04    1.65993e+04    1.43669e+03   -4.29670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29502e+03    1.41433e+05    4.72962e+05   -2.77220e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94274e+04   -2.87156e+06    5.64909e+05   -2.30665e+06    6.89616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.08052e+02    1.45711e+01    4.49887e-06


DD  step 67939999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       67940000   135880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83152e+03    2.40922e+04    1.64313e+04    1.51192e+03   -4.30885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19266e+03    1.41338e+05    4.74976e+05   -2.77304e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94033e+04   -2.87116e+06    5.67001e+05   -2.30416e+06    6.89681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.08178e+02    8.86960e+00    4.52182e-06


DD  step 67944999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       67945000   135890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62746e+03    2.42433e+04    1.67008e+04    1.47567e+03   -4.35602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14201e+03    1.41666e+05    4.71893e+05   -2.76897e+04   -3.52491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96596e+04   -2.86554e+06    5.67068e+05   -2.29848e+06    6.89751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.07569e+02    1.11731e+01    4.52551e-06


DD  step 67949999  vol min/aver 0.687  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       67950000   135900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52576e+03    2.37120e+04    1.65670e+04    1.34635e+03   -4.23057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40457e+03    1.41822e+05    4.68539e+05   -2.76102e+04   -3.52309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97354e+04   -2.86728e+06    5.65634e+05   -2.30165e+06    6.89815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.06380e+02   -9.96996e+01    4.42597e-06


DD  step 67954999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       67955000   135910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85848e+03    2.36022e+04    1.63968e+04    1.34340e+03   -4.21839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13466e+03    1.41710e+05    4.71959e+05   -2.77366e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97129e+04   -2.87086e+06    5.63651e+05   -2.30720e+06    6.89886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08968e+02   -2.08271e+02   -4.60260e+01    4.56210e-06


DD  step 67959999  vol min/aver 0.697  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       67960000   135920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34820e+03    2.45074e+04    1.65911e+04    1.40654e+03   -4.20825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31856e+03    1.41634e+05    4.72377e+05   -2.76957e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95657e+04   -2.86742e+06    5.65589e+05   -2.30183e+06    6.89950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.07658e+02    6.04880e+01    4.51800e-06


DD  step 67964999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       67965000   135930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80683e+03    2.40972e+04    1.65523e+04    1.37110e+03   -4.34330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18687e+03    1.41425e+05    4.70865e+05   -2.76694e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.86951e+06    5.64922e+05   -2.30459e+06    6.90021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.07264e+02   -1.19084e+02    4.66459e-06


DD  step 67969999  vol min/aver 0.694  load imb.: force  3.8%  pme mesh/force 0.563
           Step           Time
       67970000   135940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72141e+03    2.33955e+04    1.65963e+04    1.39296e+03   -4.25014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17075e+03    1.41461e+05    4.74083e+05   -2.77409e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96039e+04   -2.87261e+06    5.64488e+05   -2.30812e+06    6.90084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.08336e+02    1.84218e+01    4.63171e-06


DD  step 67974999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       67975000   135950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61699e+03    2.38007e+04    1.64602e+04    1.39144e+03   -4.19448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26961e+03    1.40829e+05    4.72725e+05   -2.77281e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94218e+04   -2.87287e+06    5.66077e+05   -2.30680e+06    6.90153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.08143e+02   -5.07495e+00    4.54219e-06


DD  step 67979999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       67980000   135960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41736e+03    2.34030e+04    1.65526e+04    1.43292e+03   -4.34898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37353e+03    1.41512e+05    4.70759e+05   -2.77589e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95380e+04   -2.87187e+06    5.66373e+05   -2.30550e+06    6.90212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.08605e+02    3.59330e+01    4.58297e-06


DD  step 67984999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       67985000   135970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45111e+03    2.39308e+04    1.66784e+04    1.38499e+03   -4.25252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27470e+03    1.41519e+05    4.72895e+05   -2.76916e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95114e+04   -2.87124e+06    5.67054e+05   -2.30418e+06    6.90286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.07596e+02   -2.89803e+01    4.47285e-06


DD  step 67989999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       67990000   135980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59289e+03    2.42748e+04    1.65966e+04    1.38966e+03   -4.33553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36225e+03    1.41267e+05    4.72398e+05   -2.77000e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94611e+04   -2.86963e+06    5.65650e+05   -2.30398e+06    6.90354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.07723e+02   -7.16859e+00    4.56987e-06


DD  step 67994999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       67995000   135990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42531e+03    2.40764e+04    1.64892e+04    1.45630e+03   -4.22826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22989e+03    1.41475e+05    4.70895e+05   -2.77240e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94541e+04   -2.87125e+06    5.63742e+05   -2.30751e+06    6.90420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09018e+02   -2.08082e+02   -2.97152e+01    4.43925e-06


DD  step 67999999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       68000000   136000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44797e+03    2.38314e+04    1.66098e+04    1.35702e+03   -4.33939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35797e+03    1.41565e+05    4.69545e+05   -2.76336e+04   -3.52461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94322e+04   -2.86844e+06    5.66866e+05   -2.30157e+06    6.90483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10730e+02   -2.06729e+02   -6.32732e+01    4.36446e-06


DD  step 68004999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       68005000   136010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70640e+03    2.38900e+04    1.65183e+04    1.40840e+03   -4.25590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28313e+03    1.41313e+05    4.71720e+05   -2.77207e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93232e+04   -2.87229e+06    5.63231e+05   -2.30906e+06    6.90557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08738e+02   -2.08033e+02   -6.04269e+01    4.43434e-06


DD  step 68009999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       68010000   136020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93383e+03    2.41469e+04    1.67261e+04    1.43252e+03   -4.35906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18175e+03    1.40802e+05    4.72556e+05   -2.76849e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97122e+04   -2.86838e+06    5.67636e+05   -2.30074e+06    6.90618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11152e+02   -2.07496e+02   -6.07473e+01    4.60793e-06


DD  step 68014999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.583
           Step           Time
       68015000   136030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41502e+03    2.41625e+04    1.64914e+04    1.41386e+03   -4.15872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24001e+03    1.41454e+05    4.70188e+05   -2.76874e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95751e+04   -2.86985e+06    5.67219e+05   -2.30263e+06    6.90690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.07533e+02   -6.00075e+01    4.57699e-06


DD  step 68019999  vol min/aver 0.689  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       68020000   136040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65133e+03    2.37558e+04    1.65628e+04    1.46109e+03   -4.21397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19709e+03    1.41496e+05    4.69991e+05   -2.77538e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94547e+04   -2.87085e+06    5.65787e+05   -2.30506e+06    6.90755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.08528e+02   -1.75154e+01    4.47816e-06


DD  step 68024999  vol min/aver 0.707  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       68025000   136050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71600e+03    2.37577e+04    1.66940e+04    1.39714e+03   -4.22132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22086e+03    1.41331e+05    4.74588e+05   -2.77170e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94708e+04   -2.86953e+06    5.66877e+05   -2.30265e+06    6.90820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.07976e+02    7.04385e+01    4.60743e-06


DD  step 68029999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       68030000   136060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79491e+03    2.42321e+04    1.65714e+04    1.43179e+03   -4.38095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20343e+03    1.40680e+05    4.75228e+05   -2.76904e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95006e+04   -2.87247e+06    5.65495e+05   -2.30698e+06    6.90893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.07579e+02   -9.02805e+00    4.62034e-06

Writing checkpoint, step 68030500 at Tue Sep 12 22:16:54 2023



DD  step 68034999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       68035000   136070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65995e+03    2.40323e+04    1.65776e+04    1.45259e+03   -4.26539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31580e+03    1.41130e+05    4.74983e+05   -2.76953e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93542e+04   -2.87015e+06    5.63534e+05   -2.30662e+06    6.90961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08904e+02   -2.07651e+02    3.49803e+01    4.47291e-06


DD  step 68039999  vol min/aver 0.704  load imb.: force  1.8%  pme mesh/force 0.567
           Step           Time
       68040000   136080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40774e+03    2.37966e+04    1.65297e+04    1.47747e+03   -4.28507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13457e+03    1.41224e+05    4.73017e+05   -2.77239e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94941e+04   -2.87308e+06    5.66414e+05   -2.30666e+06    6.91021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10483e+02   -2.08081e+02   -4.34640e+01    4.52312e-06


DD  step 68044999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       68045000   136090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43935e+03    2.41546e+04    1.66764e+04    1.44057e+03   -4.22007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23008e+03    1.40917e+05    4.74711e+05   -2.77364e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95185e+04   -2.87183e+06    5.65548e+05   -2.30628e+06    6.91089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08267e+02    2.92707e+01    4.51326e-06


DD  step 68049999  vol min/aver 0.704  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       68050000   136100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40875e+03    2.38852e+04    1.64392e+04    1.40748e+03   -4.29948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27433e+03    1.41790e+05    4.71450e+05   -2.77216e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.87159e+06    5.66027e+05   -2.30556e+06    6.91151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.08045e+02   -2.64160e+01    4.46576e-06


DD  step 68054999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       68055000   136110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07567e+03    2.37581e+04    1.68083e+04    1.43589e+03   -4.34153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42036e+03    1.41836e+05    4.73825e+05   -2.77150e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95041e+04   -2.87033e+06    5.67032e+05   -2.30330e+06    6.91217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.07947e+02    1.19125e+02    4.62797e-06


DD  step 68059999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       68060000   136120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50761e+03    2.37540e+04    1.65730e+04    1.58987e+03   -4.33851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25355e+03    1.41511e+05    4.70272e+05   -2.76895e+04   -3.52415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95274e+04   -2.86719e+06    5.63985e+05   -2.30321e+06    6.91287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.07566e+02   -2.45334e+01    4.43193e-06


DD  step 68064999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       68065000   136130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38400e+03    2.39711e+04    1.65857e+04    1.39825e+03   -4.28383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28733e+03    1.40945e+05    4.71694e+05   -2.77105e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92953e+04   -2.87104e+06    5.66709e+05   -2.30433e+06    6.91349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.07880e+02    1.65907e+00    4.65394e-06


DD  step 68069999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       68070000   136140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62977e+03    2.40314e+04    1.63566e+04    1.38532e+03   -4.26264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22792e+03    1.41010e+05    4.71806e+05   -2.77136e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96118e+04   -2.87300e+06    5.66873e+05   -2.30612e+06    6.91415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.07926e+02   -4.72923e+01    4.63309e-06


DD  step 68074999  vol min/aver 0.709  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       68075000   136150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63320e+03    2.38736e+04    1.65773e+04    1.40129e+03   -4.14206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26630e+03    1.40909e+05    4.71484e+05   -2.76511e+04   -3.52533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96020e+04   -2.86737e+06    5.64560e+05   -2.30281e+06    6.91478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.06990e+02   -5.80560e+01    4.53330e-06


DD  step 68079999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       68080000   136160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55283e+03    2.38782e+04    1.64740e+04    1.42116e+03   -4.19225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17795e+03    1.41212e+05    4.73521e+05   -2.76800e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96529e+04   -2.87109e+06    5.64962e+05   -2.30613e+06    6.91545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.07423e+02   -1.89810e+01    4.56007e-06


DD  step 68084999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       68085000   136170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40801e+03    2.41334e+04    1.64874e+04    1.35855e+03   -4.24045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34480e+03    1.41154e+05    4.70130e+05   -2.76970e+04   -3.52467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92439e+04   -2.86835e+06    5.64368e+05   -2.30398e+06    6.91612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.07678e+02   -6.93207e-02    4.45727e-06


DD  step 68089999  vol min/aver 0.743  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       68090000   136180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25636e+03    2.36315e+04    1.66488e+04    1.41975e+03   -4.29089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36469e+03    1.40838e+05    4.72384e+05   -2.76752e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.86938e+06    5.62852e+05   -2.30653e+06    6.91682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08530e+02   -2.07351e+02    1.53231e+01    4.52065e-06


DD  step 68094999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       68095000   136190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46545e+03    2.40327e+04    1.66802e+04    1.46488e+03   -4.22520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08257e+03    1.41468e+05    4.71456e+05   -2.77118e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94357e+04   -2.87423e+06    5.65696e+05   -2.30854e+06    6.91744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07898e+02   -1.14218e+02    4.58776e-06


DD  step 68099999  vol min/aver 0.703  load imb.: force  5.8%  pme mesh/force 0.616
           Step           Time
       68100000   136200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21798e+03    2.36560e+04    1.65691e+04    1.43170e+03   -4.10050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43841e+03    1.41580e+05    4.71886e+05   -2.76975e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.87009e+06    5.65270e+05   -2.30482e+06    6.91810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.07685e+02    9.33035e+00    4.60520e-06


DD  step 68104999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       68105000   136210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70072e+03    2.41247e+04    1.67267e+04    1.41337e+03   -4.29158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26015e+03    1.41390e+05    4.72928e+05   -2.77671e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95538e+04   -2.87040e+06    5.68846e+05   -2.30155e+06    6.91878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11816e+02   -2.08728e+02    4.99437e+01    4.61424e-06


DD  step 68109999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       68110000   136220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51737e+03    2.39440e+04    1.68371e+04    1.43607e+03   -4.28696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30314e+03    1.41068e+05    4.69294e+05   -2.77273e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96647e+04   -2.87220e+06    5.64064e+05   -2.30814e+06    6.91940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.08132e+02   -9.84858e+01    4.59290e-06


DD  step 68114999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       68115000   136230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45810e+03    2.41942e+04    1.67513e+04    1.38553e+03   -4.28303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15658e+03    1.41065e+05    4.72558e+05   -2.77169e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98715e+04   -2.86795e+06    5.66316e+05   -2.30164e+06    6.92007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.07975e+02    8.47365e+00    4.62101e-06


DD  step 68119999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       68120000   136240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55776e+03    2.45216e+04    1.67024e+04    1.40955e+03   -4.33242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20538e+03    1.40381e+05    4.71164e+05   -2.76781e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96396e+04   -2.87216e+06    5.65519e+05   -2.30664e+06    6.92077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.07395e+02   -9.72129e+01    4.49997e-06


DD  step 68124999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       68125000   136250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70464e+03    2.40539e+04    1.66203e+04    1.46949e+03   -4.30492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40540e+03    1.41094e+05    4.73503e+05   -2.77529e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95997e+04   -2.86943e+06    5.65700e+05   -2.30373e+06    6.92143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.08516e+02    9.43767e+01    4.56151e-06


DD  step 68129999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       68130000   136260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48854e+03    2.37522e+04    1.64828e+04    1.37143e+03   -4.24383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37429e+03    1.41143e+05    4.73900e+05   -2.77489e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94834e+04   -2.87234e+06    5.62572e+05   -2.30977e+06    6.92212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08377e+02   -2.08456e+02    2.56085e+00    4.49843e-06


DD  step 68134999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       68135000   136270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60536e+03    2.40501e+04    1.67792e+04    1.45786e+03   -4.35137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27568e+03    1.41348e+05    4.74261e+05   -2.77045e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.86994e+06    5.66527e+05   -2.30342e+06    6.92277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.07790e+02    3.44057e+01    4.61203e-06


DD  step 68139999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       68140000   136280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28201e+03    2.37957e+04    1.68529e+04    1.47583e+03   -4.25017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40371e+03    1.41447e+05    4.73618e+05   -2.76945e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95185e+04   -2.86851e+06    5.65205e+05   -2.30330e+06    6.92342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.07640e+02    5.68632e+01    4.54861e-06


DD  step 68144999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       68145000   136290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54338e+03    2.39908e+04    1.66852e+04    1.41250e+03   -4.24988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21365e+03    1.40942e+05    4.69475e+05   -2.76901e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94715e+04   -2.87118e+06    5.65131e+05   -2.30605e+06    6.92407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.07574e+02   -8.29588e+01    4.43653e-06


DD  step 68149999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       68150000   136300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56701e+03    2.42179e+04    1.67241e+04    1.42429e+03   -4.25569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29459e+03    1.41209e+05    4.76951e+05   -2.77069e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95831e+04   -2.86937e+06    5.67452e+05   -2.30191e+06    6.92477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.07826e+02    1.39094e+02    4.61935e-06


DD  step 68154999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       68155000   136310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45293e+03    2.35153e+04    1.64092e+04    1.38857e+03   -4.28243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30249e+03    1.41629e+05    4.76308e+05   -2.76888e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94830e+04   -2.86733e+06    5.63934e+05   -2.30339e+06    6.92537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.07555e+02    1.28633e+02    4.71506e-06


DD  step 68159999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       68160000   136320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61279e+03    2.42328e+04    1.63854e+04    1.38158e+03   -4.29222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15711e+03    1.41098e+05    4.74368e+05   -2.77192e+04   -3.53360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92215e+04   -2.87315e+06    5.64197e+05   -2.30895e+06    6.92610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09268e+02   -2.08010e+02   -2.93392e+01    4.63799e-06

Writing checkpoint, step 68160250 at Tue Sep 12 22:31:54 2023



DD  step 68164999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       68165000   136330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34764e+03    2.37804e+04    1.67131e+04    1.44162e+03   -4.20936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27088e+03    1.41498e+05    4.70577e+05   -2.76975e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93490e+04   -2.86991e+06    5.63590e+05   -2.30632e+06    6.92671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08935e+02   -2.07685e+02   -2.26316e+01    4.65157e-06


DD  step 68169999  vol min/aver 0.690  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       68170000   136340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53312e+03    2.41451e+04    1.66092e+04    1.43479e+03   -4.22648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35056e+03    1.41077e+05    4.71835e+05   -2.76962e+04   -3.52785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96206e+04   -2.86917e+06    5.67488e+05   -2.30168e+06    6.92739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11072e+02   -2.07665e+02   -8.10901e+00    4.56188e-06


DD  step 68174999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       68175000   136350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33988e+03    2.40362e+04    1.67163e+04    1.54947e+03   -4.39508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26177e+03    1.41317e+05    4.72005e+05   -2.76743e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94927e+04   -2.86966e+06    5.64496e+05   -2.30516e+06    6.92806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.07337e+02   -3.79353e+01    4.52138e-06


DD  step 68179999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       68180000   136360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77083e+03    2.41845e+04    1.64486e+04    1.38530e+03   -4.25136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16985e+03    1.40913e+05    4.72705e+05   -2.77790e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92044e+04   -2.87222e+06    5.66897e+05   -2.30532e+06    6.92875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.08908e+02   -7.62448e+00    4.56877e-06


DD  step 68184999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       68185000   136370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49542e+03    2.39809e+04    1.65284e+04    1.35842e+03   -4.26803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30667e+03    1.40969e+05    4.76368e+05   -2.77398e+04   -3.53554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97095e+04   -2.87284e+06    5.66495e+05   -2.30634e+06    6.92937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10527e+02   -2.08318e+02    8.94903e+01    4.58224e-06


DD  step 68189999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       68190000   136380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36836e+03    2.38501e+04    1.66740e+04    1.50122e+03   -4.32320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26196e+03    1.40874e+05    4.73458e+05   -2.77081e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95805e+04   -2.87177e+06    5.63378e+05   -2.30839e+06    6.93003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08819e+02   -2.07844e+02    3.01946e+01    4.50400e-06


DD  step 68194999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       68195000   136390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91532e+03    2.39716e+04    1.67931e+04    1.43709e+03   -4.27720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09786e+03    1.41203e+05    4.74055e+05   -2.77634e+04   -3.53291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92852e+04   -2.87219e+06    5.66792e+05   -2.30540e+06    6.93068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.08673e+02    6.25027e+00    4.49038e-06


DD  step 68199999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       68200000   136400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48061e+03    2.40717e+04    1.68371e+04    1.31797e+03   -4.28816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19621e+03    1.41232e+05    4.73494e+05   -2.77195e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94321e+04   -2.86964e+06    5.64517e+05   -2.30512e+06    6.93139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.08015e+02   -4.51970e+00    4.56226e-06


DD  step 68204999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       68205000   136410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60950e+03    2.37345e+04    1.64749e+04    1.41097e+03   -4.17742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27901e+03    1.41291e+05    4.73210e+05   -2.77635e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95480e+04   -2.87274e+06    5.65595e+05   -2.30715e+06    6.93198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.08674e+02    1.98568e+01    4.54176e-06


DD  step 68209999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       68210000   136420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56653e+03    2.42057e+04    1.65697e+04    1.50824e+03   -4.14116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19860e+03    1.40964e+05    4.71218e+05   -2.77093e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93445e+04   -2.87353e+06    5.65925e+05   -2.30760e+06    6.93264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.07862e+02   -8.15962e+01    4.50769e-06


DD  step 68214999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       68215000   136430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66536e+03    2.40890e+04    1.66802e+04    1.42259e+03   -4.32276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32386e+03    1.41488e+05    4.72288e+05   -2.77604e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93679e+04   -2.87043e+06    5.68089e+05   -2.30235e+06    6.93332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11401e+02   -2.08627e+02    5.59026e+01    4.63149e-06


DD  step 68219999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       68220000   136440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31770e+03    2.37384e+04    1.64982e+04    1.51369e+03   -4.35837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29252e+03    1.42071e+05    4.70792e+05   -2.77151e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94795e+04   -2.87195e+06    5.66654e+05   -2.30529e+06    6.93393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.07949e+02   -4.63436e+01    4.43992e-06


DD  step 68224999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       68225000   136450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47569e+03    2.41087e+04    1.65656e+04    1.36969e+03   -4.28989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18439e+03    1.41637e+05    4.72329e+05   -2.77286e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94557e+04   -2.87219e+06    5.64750e+05   -2.30744e+06    6.93464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.08151e+02    2.71136e+00    4.49489e-06


DD  step 68229999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       68230000   136460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45113e+03    2.37841e+04    1.67298e+04    1.44764e+03   -4.31522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19243e+03    1.41799e+05    4.71161e+05   -2.77386e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95574e+04   -2.86876e+06    5.67478e+05   -2.30128e+06    6.93530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11066e+02   -2.08301e+02   -2.52162e+01    4.51061e-06


DD  step 68234999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       68235000   136470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52761e+03    2.39254e+04    1.64033e+04    1.50448e+03   -4.22190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19509e+03    1.41830e+05    4.74229e+05   -2.77242e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94970e+04   -2.87153e+06    5.66596e+05   -2.30493e+06    6.93602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.08084e+02    5.94471e+01    4.65252e-06


DD  step 68239999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       68240000   136480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51085e+03    2.40262e+04    1.64685e+04    1.37587e+03   -4.29223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31518e+03    1.41365e+05    4.74034e+05   -2.77382e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93723e+04   -2.87096e+06    5.67316e+05   -2.30365e+06    6.93663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.08294e+02    3.54696e+01    4.56586e-06


DD  step 68244999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       68245000   136490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77188e+03    2.38755e+04    1.65035e+04    1.34282e+03   -4.27386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36575e+03    1.41766e+05    4.73239e+05   -2.76985e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93470e+04   -2.86976e+06    5.67053e+05   -2.30270e+06    6.93728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.07700e+02    5.41440e+01    4.56274e-06


DD  step 68249999  vol min/aver 0.681  load imb.: force  4.1%  pme mesh/force 0.586
           Step           Time
       68250000   136500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56288e+03    2.41633e+04    1.65809e+04    1.35567e+03   -4.37689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27499e+03    1.41664e+05    4.70859e+05   -2.77176e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94684e+04   -2.86876e+06    5.67758e+05   -2.30101e+06    6.93795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.07986e+02    2.16794e+01    4.58314e-06


DD  step 68254999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       68255000   136510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82453e+03    2.39789e+04    1.67171e+04    1.36955e+03   -4.25415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29008e+03    1.41494e+05    4.74451e+05   -2.77148e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95412e+04   -2.86879e+06    5.65771e+05   -2.30302e+06    6.93865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.07945e+02    5.54578e+01    4.63742e-06


DD  step 68259999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       68260000   136520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52522e+03    2.37132e+04    1.66648e+04    1.38661e+03   -4.32360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39933e+03    1.41965e+05    4.75032e+05   -2.76868e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97451e+04   -2.86913e+06    5.64142e+05   -2.30499e+06    6.93927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.07525e+02    5.35899e+01    4.48349e-06


DD  step 68264999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       68265000   136530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56186e+03    2.41484e+04    1.65794e+04    1.37422e+03   -4.32027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14604e+03    1.41166e+05    4.72730e+05   -2.76837e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97972e+04   -2.86937e+06    5.64305e+05   -2.30506e+06    6.93994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.07478e+02   -2.23612e+01    4.47313e-06


DD  step 68269999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       68270000   136540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51564e+03    2.37447e+04    1.64310e+04    1.45794e+03   -4.28645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18248e+03    1.41738e+05    4.74223e+05   -2.77211e+04   -3.53458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92797e+04   -2.87401e+06    5.66631e+05   -2.30738e+06    6.94057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.08038e+02    1.58616e+01    4.52613e-06


DD  step 68274999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       68275000   136550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49847e+03    2.41320e+04    1.64084e+04    1.42338e+03   -4.29234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19276e+03    1.41461e+05    4.70172e+05   -2.77584e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92101e+04   -2.87194e+06    5.64786e+05   -2.30716e+06    6.94130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.08598e+02   -5.42932e+01    4.47136e-06


DD  step 68279999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       68280000   136560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44216e+03    2.45293e+04    1.66373e+04    1.42837e+03   -4.33221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23984e+03    1.41592e+05    4.73600e+05   -2.77331e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96705e+04   -2.87017e+06    5.65732e+05   -2.30444e+06    6.94198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.08218e+02    7.75529e+01    4.48089e-06


DD  step 68284999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       68285000   136570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25456e+03    2.39692e+04    1.64965e+04    1.40524e+03   -4.14538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23636e+03    1.41669e+05    4.72492e+05   -2.77479e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93265e+04   -2.87244e+06    5.62206e+05   -2.31023e+06    6.94262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08176e+02   -2.08440e+02   -2.97547e+01    4.60341e-06


DD  step 68289999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       68290000   136580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30532e+03    2.41532e+04    1.69020e+04    1.54180e+03   -4.17885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28266e+03    1.41614e+05    4.68698e+05   -2.77364e+04   -3.52461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93260e+04   -2.86870e+06    5.65332e+05   -2.30337e+06    6.94327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.08268e+02   -4.55060e+01    4.50170e-06

Writing checkpoint, step 68290050 at Tue Sep 12 22:46:54 2023



DD  step 68294999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       68295000   136590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35302e+03    2.38180e+04    1.66073e+04    1.35744e+03   -4.28061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30041e+03    1.42186e+05    4.72870e+05   -2.77317e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94567e+04   -2.86864e+06    5.65060e+05   -2.30358e+06    6.94388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.08198e+02    3.52757e+01    4.58980e-06


DD  step 68299999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       68300000   136600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18661e+03    2.36998e+04    1.66304e+04    1.45136e+03   -4.28434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31152e+03    1.41939e+05    4.73753e+05   -2.77717e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96385e+04   -2.86969e+06    5.64833e+05   -2.30486e+06    6.94456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.08798e+02    9.58872e+01    4.43427e-06


DD  step 68304999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       68305000   136610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73368e+03    2.37255e+04    1.65985e+04    1.48178e+03   -4.27631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26404e+03    1.42126e+05    4.72943e+05   -2.77776e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94876e+04   -2.87099e+06    5.66220e+05   -2.30477e+06    6.94524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.08886e+02   -8.47522e+00    4.52374e-06


DD  step 68309999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       68310000   136620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35912e+03    2.39876e+04    1.66732e+04    1.51400e+03   -4.32715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22113e+03    1.41424e+05    4.71875e+05   -2.77264e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94931e+04   -2.87063e+06    5.66195e+05   -2.30443e+06    6.94594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.08118e+02    1.54262e+01    4.62644e-06


DD  step 68314999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       68315000   136630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36108e+03    2.40679e+04    1.66553e+04    1.49250e+03   -4.35720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09059e+03    1.41050e+05    4.70789e+05   -2.76976e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95849e+04   -2.87074e+06    5.65582e+05   -2.30516e+06    6.94658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.07687e+02   -5.21733e+01    4.45239e-06


DD  step 68319999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.560
           Step           Time
       68320000   136640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38491e+03    2.41414e+04    1.64798e+04    1.39373e+03   -4.29341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26768e+03    1.42113e+05    4.73769e+05   -2.77420e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97186e+04   -2.86814e+06    5.65269e+05   -2.30287e+06    6.94728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08351e+02    8.78492e+01    4.61575e-06


DD  step 68324999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       68325000   136650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38819e+03    2.43815e+04    1.64489e+04    1.41050e+03   -4.12495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22061e+03    1.41635e+05    4.74970e+05   -2.77149e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94229e+04   -2.86958e+06    5.65801e+05   -2.30378e+06    6.94793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.07946e+02    3.37562e+01    4.41647e-06


DD  step 68329999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       68330000   136660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05976e+03    2.41199e+04    1.62613e+04    1.42538e+03   -4.32011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17708e+03    1.41408e+05    4.72064e+05   -2.76971e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94646e+04   -2.86859e+06    5.68125e+05   -2.30047e+06    6.94852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11420e+02   -2.07679e+02    2.94690e+01    4.51200e-06


DD  step 68334999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       68335000   136670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48186e+03    2.41212e+04    1.64613e+04    1.42132e+03   -4.20033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30942e+03    1.41367e+05    4.71987e+05   -2.76835e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95319e+04   -2.86861e+06    5.65361e+05   -2.30325e+06    6.94923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.07475e+02   -3.07590e+00    4.45521e-06


DD  step 68339999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       68340000   136680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65036e+03    2.37796e+04    1.66308e+04    1.48632e+03   -4.30585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23554e+03    1.41178e+05    4.71932e+05   -2.77336e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95376e+04   -2.87195e+06    5.63602e+05   -2.30835e+06    6.94987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08941e+02   -2.08227e+02   -6.90724e+00    4.47232e-06


DD  step 68344999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       68345000   136690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48430e+03    2.36562e+04    1.63859e+04    1.28944e+03   -4.20088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30253e+03    1.41576e+05    4.71459e+05   -2.76784e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94413e+04   -2.86945e+06    5.65332e+05   -2.30412e+06    6.95055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.07398e+02   -4.20492e+01    4.56607e-06


DD  step 68349999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       68350000   136700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54184e+03    2.38648e+04    1.64226e+04    1.41588e+03   -4.09204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22932e+03    1.41783e+05    4.75129e+05   -2.77225e+04   -3.53427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92944e+04   -2.87240e+06    5.67614e+05   -2.30479e+06    6.95116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.08059e+02    5.01854e+01    4.50096e-06


DD  step 68354999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       68355000   136710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14140e+03    2.36717e+04    1.66866e+04    1.53971e+03   -4.32385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37705e+03    1.42189e+05    4.69416e+05   -2.77747e+04   -3.52600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95532e+04   -2.86952e+06    5.66371e+05   -2.30315e+06    6.95185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.08842e+02   -1.90804e+01    4.73090e-06


DD  step 68359999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       68360000   136720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40850e+03    2.40938e+04    1.64403e+04    1.42706e+03   -4.28524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23927e+03    1.41777e+05    4.71289e+05   -2.76877e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94934e+04   -2.86940e+06    5.65895e+05   -2.30351e+06    6.95250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.07538e+02   -3.30309e+01    4.69907e-06


DD  step 68364999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       68365000   136730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21967e+03    2.40779e+04    1.65199e+04    1.47537e+03   -4.37065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18447e+03    1.41569e+05    4.72622e+05   -2.77461e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94803e+04   -2.87324e+06    5.63466e+05   -2.30977e+06    6.95320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08867e+02   -2.08414e+02    2.49771e-01    4.49084e-06


DD  step 68369999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       68370000   136740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77515e+03    2.38429e+04    1.65902e+04    1.44553e+03   -4.16855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21062e+03    1.42265e+05    4.76131e+05   -2.77092e+04   -3.53390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94070e+04   -2.87011e+06    5.65494e+05   -2.30461e+06    6.95389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.07859e+02    6.09195e+01    4.72277e-06


DD  step 68374999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       68375000   136750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41421e+03    2.40271e+04    1.67345e+04    1.45280e+03   -4.20516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35128e+03    1.41312e+05    4.73352e+05   -2.76749e+04   -3.52666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94554e+04   -2.86644e+06    5.65424e+05   -2.30101e+06    6.95454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.07347e+02    4.69145e+01    4.53945e-06


DD  step 68379999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       68380000   136760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56392e+03    2.41845e+04    1.63955e+04    1.37808e+03   -4.30026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33667e+03    1.42311e+05    4.72561e+05   -2.77354e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94780e+04   -2.86775e+06    5.64419e+05   -2.30333e+06    6.95517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.08252e+02    2.59246e+01    4.58462e-06


DD  step 68384999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       68385000   136770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57286e+03    2.38493e+04    1.65053e+04    1.33719e+03   -4.27409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22986e+03    1.41459e+05    4.74202e+05   -2.77088e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96004e+04   -2.86961e+06    5.66168e+05   -2.30344e+06    6.95585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.07855e+02    8.29564e+01    4.55749e-06


DD  step 68389999  vol min/aver 0.705  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       68390000   136780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39282e+03    2.39757e+04    1.64453e+04    1.45748e+03   -4.18560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37349e+03    1.42024e+05    4.73318e+05   -2.77157e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95382e+04   -2.87099e+06    5.66821e+05   -2.30416e+06    6.95651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.07958e+02    3.80574e+01    4.55458e-06


DD  step 68394999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       68395000   136790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70357e+03    2.41954e+04    1.65780e+04    1.38239e+03   -4.24121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27509e+03    1.41237e+05    4.73412e+05   -2.77339e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96418e+04   -2.87014e+06    5.64398e+05   -2.30575e+06    6.95722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.08230e+02   -2.68982e+00    4.45128e-06


DD  step 68399999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       68400000   136800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70009e+03    2.39106e+04    1.61838e+04    1.46128e+03   -4.18689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29996e+03    1.41793e+05    4.73004e+05   -2.77463e+04   -3.52845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95340e+04   -2.86850e+06    5.65103e+05   -2.30340e+06    6.95792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.08417e+02    1.42941e+00    4.49319e-06


DD  step 68404999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       68405000   136810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65068e+03    2.39891e+04    1.64338e+04    1.41906e+03   -4.27865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16064e+03    1.41046e+05    4.74683e+05   -2.77791e+04   -3.53457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94387e+04   -2.87381e+06    5.64178e+05   -2.30963e+06    6.95854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.08909e+02    3.70947e+01    4.48090e-06


DD  step 68409999  vol min/aver 0.696  load imb.: force  3.6%  pme mesh/force 0.560
           Step           Time
       68410000   136820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52379e+03    2.45745e+04    1.64674e+04    1.34588e+03   -4.13052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13442e+03    1.41378e+05    4.77250e+05   -2.77362e+04   -3.53568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93723e+04   -2.87150e+06    5.65376e+05   -2.30613e+06    6.95921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.08264e+02    1.24791e+02    4.55812e-06


DD  step 68414999  vol min/aver 0.669  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       68415000   136830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60322e+03    2.37822e+04    1.65089e+04    1.47196e+03   -4.28649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19671e+03    1.41397e+05    4.75213e+05   -2.77127e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92855e+04   -2.87066e+06    5.65065e+05   -2.30560e+06    6.95982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.07913e+02    2.50950e+01    4.49687e-06

Writing checkpoint, step 68419750 at Tue Sep 12 23:01:54 2023



DD  step 68419999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       68420000   136840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46682e+03    2.42210e+04    1.66649e+04    1.41557e+03   -4.14108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29082e+03    1.41990e+05    4.75311e+05   -2.77072e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93122e+04   -2.86995e+06    5.67404e+05   -2.30254e+06    6.96050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.07831e+02    8.94220e+01    4.57340e-06


DD  step 68424999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       68425000   136850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48760e+03    2.40776e+04    1.64200e+04    1.45447e+03   -4.17170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27152e+03    1.41768e+05    4.75408e+05   -2.76911e+04   -3.53486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94440e+04   -2.87239e+06    5.64677e+05   -2.30771e+06    6.96117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.07589e+02    6.20847e+01    4.54043e-06


DD  step 68429999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.587
           Step           Time
       68430000   136860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67703e+03    2.38152e+04    1.66402e+04    1.46264e+03   -4.19428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14294e+03    1.41407e+05    4.73710e+05   -2.76683e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94725e+04   -2.87141e+06    5.64451e+05   -2.30696e+06    6.96180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.07248e+02   -1.41666e+01    4.60749e-06


DD  step 68434999  vol min/aver 0.705  load imb.: force  1.6%  pme mesh/force 0.559
           Step           Time
       68435000   136870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61041e+03    2.42477e+04    1.66105e+04    1.40464e+03   -4.27077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34210e+03    1.41459e+05    4.70130e+05   -2.77514e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93096e+04   -2.87179e+06    5.65268e+05   -2.30652e+06    6.96253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08493e+02   -3.37306e+01    4.50606e-06


DD  step 68439999  vol min/aver 0.687  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       68440000   136880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52562e+03    2.41174e+04    1.68781e+04    1.50385e+03   -4.53052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27450e+03    1.42031e+05    4.74671e+05   -2.77378e+04   -3.53209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95989e+04   -2.86976e+06    5.67377e+05   -2.30238e+06    6.96313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11011e+02   -2.08289e+02    9.14993e+01    4.59006e-06


DD  step 68444999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       68445000   136890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61437e+03    2.40363e+04    1.66461e+04    1.45210e+03   -4.39356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21097e+03    1.42208e+05    4.69281e+05   -2.76743e+04   -3.52668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95006e+04   -2.86980e+06    5.66413e+05   -2.30338e+06    6.96377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07338e+02   -1.15980e+02    4.55862e-06


DD  step 68449999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       68450000   136900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50852e+03    2.38989e+04    1.65463e+04    1.29329e+03   -4.24458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30222e+03    1.41638e+05    4.72875e+05   -2.77688e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93723e+04   -2.87217e+06    5.64425e+05   -2.30775e+06    6.96449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09393e+02   -2.08754e+02    6.96024e+01    4.56865e-06


DD  step 68454999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       68455000   136910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60885e+03    2.40529e+04    1.64536e+04    1.51462e+03   -4.23242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16238e+03    1.41821e+05    4.73098e+05   -2.76917e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95708e+04   -2.87068e+06    5.65195e+05   -2.30549e+06    6.96516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.07597e+02   -2.08293e+01    4.56579e-06


DD  step 68459999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.572
           Step           Time
       68460000   136920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60331e+03    2.38169e+04    1.66339e+04    1.48403e+03   -4.30519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30271e+03    1.41627e+05    4.74103e+05   -2.77063e+04   -3.53445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94519e+04   -2.87344e+06    5.66673e+05   -2.30677e+06    6.96581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10625e+02   -2.07816e+02   -3.06002e+01    4.60938e-06


DD  step 68464999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       68465000   136930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55940e+03    2.41539e+04    1.66489e+04    1.42197e+03   -4.25216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31216e+03    1.41332e+05    4.71593e+05   -2.76509e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93121e+04   -2.86829e+06    5.66629e+05   -2.30166e+06    6.96649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.06987e+02   -3.53768e+01    4.60227e-06


DD  step 68469999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       68470000   136940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45191e+03    2.39762e+04    1.66523e+04    1.45877e+03   -4.25002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33462e+03    1.41831e+05    4.77674e+05   -2.77351e+04   -3.53710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94914e+04   -2.87222e+06    5.67038e+05   -2.30518e+06    6.96715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.08248e+02    1.18832e+02    4.54808e-06


DD  step 68474999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       68475000   136950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18937e+03    2.37811e+04    1.65218e+04    1.43244e+03   -4.25547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42757e+03    1.42118e+05    4.74453e+05   -2.77231e+04   -3.53403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94102e+04   -2.87268e+06    5.66803e+05   -2.30587e+06    6.96777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.08068e+02    6.66715e+01    4.61302e-06


DD  step 68479999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       68480000   136960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74302e+03    2.42635e+04    1.65433e+04    1.48355e+03   -4.23139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12599e+03    1.41528e+05    4.72084e+05   -2.77527e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95326e+04   -2.87311e+06    5.67510e+05   -2.30560e+06    6.96842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11083e+02   -2.08513e+02   -2.17090e+01    4.54828e-06


DD  step 68484999  vol min/aver 0.715  load imb.: force  4.7%  pme mesh/force 0.608
           Step           Time
       68485000   136970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50545e+03    2.40942e+04    1.65775e+04    1.35068e+03   -4.24754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12022e+03    1.41717e+05    4.69290e+05   -2.77364e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92541e+04   -2.87133e+06    5.64572e+05   -2.30676e+06    6.96909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.08268e+02   -9.55776e+01    4.70942e-06


DD  step 68489999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.553
           Step           Time
       68490000   136980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50237e+03    2.38328e+04    1.66090e+04    1.42616e+03   -4.23497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35016e+03    1.41528e+05    4.75264e+05   -2.77639e+04   -3.53299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91993e+04   -2.87127e+06    5.63362e+05   -2.30791e+06    6.96982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08810e+02   -2.08680e+02    1.17707e+02    4.51476e-06


DD  step 68494999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       68495000   136990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48823e+03    2.37780e+04    1.66037e+04    1.50266e+03   -4.28488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42207e+03    1.41846e+05    4.69898e+05   -2.76996e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95589e+04   -2.86919e+06    5.63424e+05   -2.30576e+06    6.97040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08844e+02   -2.07716e+02   -3.50226e+01    4.49748e-06


DD  step 68499999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       68500000   137000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13194e+03    2.41603e+04    1.66771e+04    1.43671e+03   -4.34318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44875e+03    1.41483e+05    4.73526e+05   -2.77382e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94084e+04   -2.87012e+06    5.64528e+05   -2.30559e+06    6.97107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.08295e+02    9.28188e+01    4.48884e-06


DD  step 68504999  vol min/aver 0.712  load imb.: force  2.1%  pme mesh/force 0.591
           Step           Time
       68505000   137010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50724e+03    2.38844e+04    1.65870e+04    1.34225e+03   -4.19211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29931e+03    1.41591e+05    4.73163e+05   -2.77315e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94798e+04   -2.87002e+06    5.65594e+05   -2.30442e+06    6.97174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.08195e+02    5.79116e+01    4.57853e-06


DD  step 68509999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       68510000   137020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56947e+03    2.40609e+04    1.66176e+04    1.50625e+03   -4.25650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29621e+03    1.41311e+05    4.73585e+05   -2.77423e+04   -3.53152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96140e+04   -2.87096e+06    5.66054e+05   -2.30490e+06    6.97242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.08357e+02    4.09604e+01    4.59987e-06


DD  step 68514999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       68515000   137030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39632e+03    2.37108e+04    1.64232e+04    1.49763e+03   -4.33063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23779e+03    1.41761e+05    4.72935e+05   -2.77211e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93446e+04   -2.87261e+06    5.64105e+05   -2.30851e+06    6.97310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.08039e+02   -1.85883e+01    4.52046e-06


DD  step 68519999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       68520000   137040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57457e+03    2.38800e+04    1.65198e+04    1.47476e+03   -4.13526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23889e+03    1.41435e+05    4.72674e+05   -2.77562e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92451e+04   -2.87339e+06    5.66592e+05   -2.30680e+06    6.97374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.08565e+02    7.63818e+00    4.45826e-06


DD  step 68524999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       68525000   137050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49886e+03    2.41932e+04    1.65546e+04    1.41149e+03   -4.28616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19478e+03    1.41048e+05    4.70614e+05   -2.77020e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94583e+04   -2.87027e+06    5.65350e+05   -2.30492e+06    6.97445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.07752e+02   -7.00228e+01    4.57574e-06


DD  step 68529999  vol min/aver 0.684  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       68530000   137060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53257e+03    2.41872e+04    1.66427e+04    1.40356e+03   -4.26496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30074e+03    1.40919e+05    4.71700e+05   -2.77096e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93810e+04   -2.87135e+06    5.65836e+05   -2.30551e+06    6.97509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.07865e+02   -2.28675e+01    4.55767e-06


DD  step 68534999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       68535000   137070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79247e+03    2.40739e+04    1.66282e+04    1.31963e+03   -4.29904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24039e+03    1.41248e+05    4.72508e+05   -2.77533e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93923e+04   -2.87120e+06    5.66185e+05   -2.30501e+06    6.97577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.08521e+02    9.35733e+00    4.52035e-06


DD  step 68539999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       68540000   137080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69726e+03    2.38335e+04    1.65516e+04    1.37913e+03   -4.27138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22613e+03    1.41419e+05    4.70827e+05   -2.77353e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94869e+04   -2.87185e+06    5.64056e+05   -2.30780e+06    6.97638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09190e+02   -2.08252e+02   -7.13255e+01    4.63092e-06


DD  step 68544999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       68545000   137090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43802e+03    2.39525e+04    1.67177e+04    1.41006e+03   -4.27138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.50930e+03    1.41701e+05    4.71102e+05   -2.77503e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93490e+04   -2.87068e+06    5.65948e+05   -2.30473e+06    6.97707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.08476e+02    1.19557e+01    4.55824e-06

Writing checkpoint, step 68549650 at Tue Sep 12 23:16:54 2023



DD  step 68549999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       68550000   137100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42504e+03    2.37303e+04    1.65118e+04    1.32926e+03   -4.26551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32179e+03    1.41613e+05    4.73431e+05   -2.77659e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93222e+04   -2.87325e+06    5.66834e+05   -2.30641e+06    6.97771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10713e+02   -2.08711e+02    6.17649e+01    4.58651e-06


DD  step 68554999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       68555000   137110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53433e+03    2.38087e+04    1.64919e+04    1.41929e+03   -4.30955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28843e+03    1.42247e+05    4.70286e+05   -2.77819e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94590e+04   -2.86945e+06    5.65713e+05   -2.30374e+06    6.97841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.08951e+02   -1.23431e+01    4.40813e-06


DD  step 68559999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       68560000   137120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19386e+03    2.37838e+04    1.64422e+04    1.53444e+03   -4.21273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45687e+03    1.41917e+05    4.76105e+05   -2.77164e+04   -3.53405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95612e+04   -2.87098e+06    5.65017e+05   -2.30596e+06    6.97902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.07968e+02    1.38988e+02    4.51892e-06


DD  step 68564999  vol min/aver 0.680  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       68565000   137130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59702e+03    2.45804e+04    1.63523e+04    1.38460e+03   -4.16921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15788e+03    1.40511e+05    4.75984e+05   -2.77363e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93751e+04   -2.87210e+06    5.64523e+05   -2.30757e+06    6.97974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.08267e+02    7.74539e+01    4.49727e-06


DD  step 68569999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       68570000   137140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68755e+03    2.35915e+04    1.65035e+04    1.45687e+03   -4.22625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34113e+03    1.41365e+05    4.74008e+05   -2.77163e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95948e+04   -2.87276e+06    5.64737e+05   -2.30802e+06    6.98040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.07967e+02   -2.17958e+00    4.39441e-06


DD  step 68574999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       68575000   137150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15625e+03    2.38715e+04    1.65670e+04    1.43828e+03   -4.22064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32399e+03    1.41398e+05    4.72991e+05   -2.77041e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93772e+04   -2.87328e+06    5.65946e+05   -2.30733e+06    6.98102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.07783e+02   -5.82483e+00    4.57755e-06


DD  step 68579999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       68580000   137160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40170e+03    2.37641e+04    1.64421e+04    1.48480e+03   -4.27995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19529e+03    1.41833e+05    4.76010e+05   -2.77765e+04   -3.53872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95690e+04   -2.87608e+06    5.64151e+05   -2.31193e+06    6.98170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.08870e+02    4.70375e+01    4.43884e-06


DD  step 68584999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       68585000   137170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16650e+03    2.39828e+04    1.67208e+04    1.45417e+03   -4.29537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28903e+03    1.42013e+05    4.77232e+05   -2.76924e+04   -3.53544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93748e+04   -2.87120e+06    5.66873e+05   -2.30432e+06    6.98237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.07608e+02    1.08910e+02    4.68370e-06


DD  step 68589999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       68590000   137180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59844e+03    2.39775e+04    1.65416e+04    1.42926e+03   -4.21157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18849e+03    1.41480e+05    4.71124e+05   -2.76696e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96164e+04   -2.86853e+06    5.64617e+05   -2.30391e+06    6.98304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.07267e+02   -5.49775e+01    4.45529e-06


DD  step 68594999  vol min/aver 0.683  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       68595000   137190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80656e+03    2.36013e+04    1.65655e+04    1.42540e+03   -4.27331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20336e+03    1.41374e+05    4.73285e+05   -2.77096e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.87121e+06    5.65630e+05   -2.30558e+06    6.98369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.07866e+02    1.49006e+01    4.59251e-06


DD  step 68599999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       68600000   137200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46192e+03    2.38035e+04    1.64667e+04    1.41194e+03   -4.24800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33834e+03    1.41687e+05    4.72410e+05   -2.77141e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96103e+04   -2.86857e+06    5.65518e+05   -2.30305e+06    6.98439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.07934e+02    3.63927e+01    4.59812e-06


DD  step 68604999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       68605000   137210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39761e+03    2.37553e+04    1.64772e+04    1.32075e+03   -4.31198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32296e+03    1.41426e+05    4.71876e+05   -2.77386e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94839e+04   -2.87409e+06    5.64328e+05   -2.30976e+06    6.98504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.08301e+02   -3.03146e-01    4.58109e-06


DD  step 68609999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       68610000   137220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60164e+03    2.40363e+04    1.64485e+04    1.37911e+03   -4.33697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46143e+03    1.41108e+05    4.71778e+05   -2.76844e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93345e+04   -2.87269e+06    5.67516e+05   -2.30517e+06    6.98568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11087e+02   -2.07489e+02   -2.79430e+01    4.65509e-06


DD  step 68614999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       68615000   137230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52089e+03    2.34697e+04    1.64683e+04    1.43235e+03   -4.27105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39208e+03    1.42210e+05    4.75521e+05   -2.77383e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94677e+04   -2.87024e+06    5.66195e+05   -2.30404e+06    6.98636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.08297e+02    5.64981e+01    4.55641e-06


DD  step 68619999  vol min/aver 0.703  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       68620000   137240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20038e+03    2.40225e+04    1.63701e+04    1.52297e+03   -4.21150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45103e+03    1.40918e+05    4.73101e+05   -2.77408e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91904e+04   -2.87227e+06    5.63418e+05   -2.30885e+06    6.98708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08840e+02   -2.08334e+02    6.67234e+01    4.50087e-06


DD  step 68624999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       68625000   137250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54079e+03    2.39184e+04    1.65858e+04    1.45745e+03   -4.20511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27696e+03    1.40910e+05    4.70100e+05   -2.77040e+04   -3.52550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95048e+04   -2.86912e+06    5.64991e+05   -2.30412e+06    6.98772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.07782e+02   -1.89657e+01    4.40778e-06


DD  step 68629999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       68630000   137260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38670e+03    2.43666e+04    1.67188e+04    1.46649e+03   -4.11982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09131e+03    1.41186e+05    4.71608e+05   -2.76600e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92257e+04   -2.86974e+06    5.66391e+05   -2.30335e+06    6.98842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.07123e+02   -7.90954e+01    4.50924e-06


DD  step 68634999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       68635000   137270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65218e+03    2.41305e+04    1.68197e+04    1.46710e+03   -4.27496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21442e+03    1.41548e+05    4.73368e+05   -2.77031e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95134e+04   -2.86885e+06    5.66654e+05   -2.30220e+06    6.98907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.07769e+02   -5.90012e+00    4.53645e-06


DD  step 68639999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       68640000   137280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68712e+03    2.36522e+04    1.66877e+04    1.44605e+03   -4.23412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23445e+03    1.41905e+05    4.71213e+05   -2.76624e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94376e+04   -2.86933e+06    5.66691e+05   -2.30263e+06    6.98971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.07160e+02   -4.44726e+01    4.48820e-06


DD  step 68644999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       68645000   137290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44400e+03    2.38184e+04    1.65776e+04    1.47838e+03   -4.26926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26334e+03    1.41936e+05    4.73562e+05   -2.77049e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95361e+04   -2.87070e+06    5.67584e+05   -2.30312e+06    6.99036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11124e+02   -2.07795e+02    3.97479e+01    4.64684e-06


DD  step 68649999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       68650000   137300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61737e+03    2.40527e+04    1.65867e+04    1.43151e+03   -4.15084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45248e+03    1.41323e+05    4.74021e+05   -2.76774e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92474e+04   -2.86685e+06    5.65051e+05   -2.30179e+06    6.99103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.07383e+02    4.21818e+01    4.54343e-06


DD  step 68654999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       68655000   137310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33650e+03    2.40152e+04    1.65564e+04    1.35803e+03   -4.27903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37191e+03    1.41694e+05    4.70322e+05   -2.77183e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95925e+04   -2.87149e+06    5.64798e+05   -2.30669e+06    6.99170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09597e+02   -2.07996e+02   -4.57047e+01    4.58088e-06


DD  step 68659999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       68660000   137320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34652e+03    2.40212e+04    1.67271e+04    1.37943e+03   -4.22315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31987e+03    1.41015e+05    4.75451e+05   -2.77571e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91481e+04   -2.87277e+06    5.65741e+05   -2.30703e+06    6.99233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.08579e+02    9.42629e+01    4.48891e-06


DD  step 68664999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       68665000   137330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29750e+03    2.34955e+04    1.66136e+04    1.51308e+03   -4.30276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21311e+03    1.41884e+05    4.72943e+05   -2.77189e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94489e+04   -2.87135e+06    5.64372e+05   -2.30698e+06    6.99296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.08005e+02   -4.46190e+01    4.62667e-06


DD  step 68669999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       68670000   137340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27716e+03    2.41175e+04    1.64831e+04    1.43730e+03   -4.21857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36970e+03    1.41129e+05    4.71749e+05   -2.77468e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93227e+04   -2.87140e+06    5.66135e+05   -2.30526e+06    6.99366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.08424e+02    3.36275e+01    4.61753e-06


DD  step 68674999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       68675000   137350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52395e+03    2.40682e+04    1.65413e+04    1.40985e+03   -4.18085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40836e+03    1.41207e+05    4.70823e+05   -2.77195e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92933e+04   -2.87245e+06    5.65834e+05   -2.30662e+06    6.99431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.08014e+02   -5.09503e+01    4.63804e-06

Writing checkpoint, step 68679350 at Tue Sep 12 23:31:54 2023



DD  step 68679999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       68680000   137360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60958e+03    2.35086e+04    1.67045e+04    1.43986e+03   -4.17789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30304e+03    1.41475e+05    4.73655e+05   -2.77229e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91952e+04   -2.87277e+06    5.63977e+05   -2.30879e+06    6.99502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09147e+02   -2.08066e+02    8.68182e+00    4.51379e-06


DD  step 68684999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       68685000   137370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67347e+03    2.41947e+04    1.67716e+04    1.61563e+03   -4.29506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30386e+03    1.41359e+05    4.69669e+05   -2.77088e+04   -3.52306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94722e+04   -2.86600e+06    5.66170e+05   -2.29983e+06    6.99569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.07855e+02   -5.45999e+01    4.52785e-06


DD  step 68689999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       68690000   137380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73362e+03    2.40709e+04    1.64863e+04    1.42326e+03   -4.18443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24813e+03    1.40978e+05    4.74079e+05   -2.76957e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95233e+04   -2.87006e+06    5.65651e+05   -2.30441e+06    6.99634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.07658e+02    1.51635e+01    4.53735e-06


DD  step 68694999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       68695000   137390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44753e+03    2.37803e+04    1.66952e+04    1.48780e+03   -4.30842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17202e+03    1.41388e+05    4.74408e+05   -2.77700e+04   -3.53542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95329e+04   -2.87459e+06    5.67029e+05   -2.30756e+06    6.99700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10820e+02   -2.08773e+02    5.68677e+01    4.47834e-06


DD  step 68699999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       68700000   137400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44487e+03    2.37349e+04    1.65310e+04    1.36658e+03   -4.15386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23324e+03    1.41471e+05    4.75210e+05   -2.77375e+04   -3.53482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94543e+04   -2.87326e+06    5.64624e+05   -2.30864e+06    6.99770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.08284e+02    5.62527e+01    4.66165e-06


DD  step 68704999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       68705000   137410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52552e+03    2.36097e+04    1.67237e+04    1.49317e+03   -4.20084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28760e+03    1.41399e+05    4.71728e+05   -2.76917e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95142e+04   -2.87021e+06    5.66897e+05   -2.30332e+06    6.99828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.07598e+02   -2.09254e+01    4.51650e-06


DD  step 68709999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       68710000   137420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90549e+03    2.40435e+04    1.64690e+04    1.46323e+03   -4.16450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25866e+03    1.41155e+05    4.73565e+05   -2.76997e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96859e+04   -2.87072e+06    5.66229e+05   -2.30449e+06    6.99898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.07718e+02   -1.21664e+01    4.58939e-06


DD  step 68714999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       68715000   137430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52917e+03    2.39100e+04    1.65504e+04    1.41153e+03   -4.15771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30847e+03    1.40940e+05    4.73894e+05   -2.77344e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95029e+04   -2.87262e+06    5.64619e+05   -2.30800e+06    6.99965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.08238e+02   -2.70676e+01    4.45758e-06


DD  step 68719999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       68720000   137440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53186e+03    2.44130e+04    1.67046e+04    1.43227e+03   -4.24564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27489e+03    1.40945e+05    4.69901e+05   -2.76449e+04   -3.52384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97895e+04   -2.86674e+06    5.65707e+05   -2.30104e+06    7.00033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.06897e+02   -7.08968e+01    4.62387e-06


DD  step 68724999  vol min/aver 0.667  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       68725000   137450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41249e+03    2.41253e+04    1.64246e+04    1.38270e+03   -4.17579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40839e+03    1.41168e+05    4.70462e+05   -2.76536e+04   -3.52605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94946e+04   -2.86900e+06    5.63351e+05   -2.30565e+06    7.00098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08804e+02   -2.07028e+02   -5.39755e+00    4.47101e-06


DD  step 68729999  vol min/aver 0.703  load imb.: force  3.8%  pme mesh/force 0.573
           Step           Time
       68730000   137460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17508e+03    2.35636e+04    1.64346e+04    1.53278e+03   -4.22809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29092e+03    1.41165e+05    4.74027e+05   -2.77341e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94200e+04   -2.87331e+06    5.64091e+05   -2.30922e+06    7.00161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09209e+02   -2.08234e+02    5.67236e+01    4.47078e-06


DD  step 68734999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       68735000   137470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51403e+03    2.38041e+04    1.65240e+04    1.49436e+03   -4.16731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20254e+03    1.41634e+05    4.72673e+05   -2.77171e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94549e+04   -2.87291e+06    5.66185e+05   -2.30672e+06    7.00227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.07978e+02   -5.42422e+01    4.46206e-06


DD  step 68739999  vol min/aver 0.717  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       68740000   137480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40257e+03    2.39759e+04    1.65821e+04    1.46292e+03   -4.17142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22702e+03    1.41648e+05    4.72687e+05   -2.77458e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87163e+06    5.65109e+05   -2.30652e+06    7.00297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08409e+02    2.93575e+01    4.62374e-06


DD  step 68744999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       68745000   137490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66095e+03    2.37328e+04    1.65442e+04    1.42898e+03   -4.27838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19035e+03    1.41411e+05    4.75446e+05   -2.77918e+04   -3.53552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93680e+04   -2.87381e+06    5.66843e+05   -2.30697e+06    7.00362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.09100e+02    4.98471e+01    4.48635e-06


DD  step 68749999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       68750000   137500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63221e+03    2.38770e+04    1.65964e+04    1.51619e+03   -4.31599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32451e+03    1.41510e+05    4.73667e+05   -2.77467e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91943e+04   -2.87053e+06    5.65402e+05   -2.30513e+06    7.00430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.08422e+02    5.14713e+01    4.54921e-06


DD  step 68754999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       68755000   137510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12339e+03    2.40116e+04    1.68079e+04    1.35873e+03   -4.28956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38068e+03    1.41419e+05    4.72506e+05   -2.76594e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94269e+04   -2.86953e+06    5.64920e+05   -2.30461e+06    7.00494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.07114e+02    3.75635e+01    4.69275e-06


DD  step 68759999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       68760000   137520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43364e+03    2.40489e+04    1.66186e+04    1.42673e+03   -4.24344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20759e+03    1.41287e+05    4.71535e+05   -2.76910e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94510e+04   -2.87153e+06    5.64571e+05   -2.30696e+06    7.00565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.07588e+02   -4.32996e+01    4.51244e-06


DD  step 68764999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       68765000   137530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42235e+03    2.41487e+04    1.65800e+04    1.48335e+03   -4.17068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44945e+03    1.41876e+05    4.71773e+05   -2.77258e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93990e+04   -2.86984e+06    5.66251e+05   -2.30359e+06    7.00634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.08109e+02    1.74271e+01    4.52649e-06


DD  step 68769999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       68770000   137540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38177e+03    2.40046e+04    1.65370e+04    1.42312e+03   -4.17341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23409e+03    1.41687e+05    4.70970e+05   -2.77185e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.87449e+06    5.65489e+05   -2.30900e+06    7.00698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.07999e+02   -3.76533e+01    4.61019e-06


DD  step 68774999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       68775000   137550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67545e+03    2.35814e+04    1.64363e+04    1.46333e+03   -4.13067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28745e+03    1.41685e+05    4.70293e+05   -2.77042e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92152e+04   -2.87019e+06    5.65129e+05   -2.30506e+06    7.00763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.07786e+02   -6.53909e+01    4.50558e-06


DD  step 68779999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       68780000   137560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84939e+03    2.42266e+04    1.64315e+04    1.45393e+03   -4.29660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29479e+03    1.41662e+05    4.73434e+05   -2.77261e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92054e+04   -2.87012e+06    5.67188e+05   -2.30293e+06    7.00836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10907e+02   -2.08113e+02    9.25406e+00    4.48749e-06


DD  step 68784999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       68785000   137570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26323e+03    2.43293e+04    1.65434e+04    1.45401e+03   -4.22973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12527e+03    1.41799e+05    4.69532e+05   -2.77207e+04   -3.52518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94200e+04   -2.86867e+06    5.66332e+05   -2.30233e+06    7.00896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.08033e+02   -2.27474e+01    4.54465e-06


DD  step 68789999  vol min/aver 0.654  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       68790000   137580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49401e+03    2.36519e+04    1.66057e+04    1.46737e+03   -4.16567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33300e+03    1.41353e+05    4.70597e+05   -2.77394e+04   -3.52521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93471e+04   -2.86827e+06    5.65682e+05   -2.30259e+06    7.00966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.08313e+02   -8.96280e+00    4.54959e-06


DD  step 68794999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       68795000   137590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78183e+03    2.42753e+04    1.64877e+04    1.46684e+03   -4.17816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19726e+03    1.41201e+05    4.71126e+05   -2.76775e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96718e+04   -2.86745e+06    5.66423e+05   -2.30103e+06    7.01034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.07385e+02   -3.63011e+01    4.69214e-06


DD  step 68799999  vol min/aver 0.664  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       68800000   137600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89108e+03    2.36912e+04    1.66008e+04    1.35846e+03   -4.18107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16358e+03    1.41332e+05    4.72832e+05   -2.77230e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95073e+04   -2.87139e+06    5.64912e+05   -2.30648e+06    7.01104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.08067e+02   -7.83660e+01    4.45758e-06


DD  step 68804999  vol min/aver 0.661  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       68805000   137610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39611e+03    2.40992e+04    1.66699e+04    1.41445e+03   -4.30782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34258e+03    1.40880e+05    4.72957e+05   -2.77330e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92981e+04   -2.87113e+06    5.63918e+05   -2.30721e+06    7.01166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09115e+02   -2.08217e+02    5.76805e+01    4.44232e-06

Writing checkpoint, step 68809100 at Tue Sep 12 23:46:54 2023



DD  step 68809999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       68810000   137620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80422e+03    2.35469e+04    1.65736e+04    1.48143e+03   -4.13517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44658e+03    1.41694e+05    4.70383e+05   -2.76613e+04   -3.52574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94907e+04   -2.86811e+06    5.65502e+05   -2.30261e+06    7.01242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.07143e+02   -6.82705e+01    4.59431e-06


DD  step 68814999  vol min/aver 0.665  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       68815000   137630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47691e+03    2.38327e+04    1.65752e+04    1.39974e+03   -4.29438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34039e+03    1.41523e+05    4.71261e+05   -2.76846e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94624e+04   -2.87227e+06    5.66858e+05   -2.30541e+06    7.01303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10726e+02   -2.07491e+02   -3.91559e+01    4.62453e-06


DD  step 68819999  vol min/aver 0.657  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       68820000   137640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59288e+03    2.39913e+04    1.64513e+04    1.44360e+03   -4.17236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28980e+03    1.41187e+05    4.74216e+05   -2.76994e+04   -3.53433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96174e+04   -2.87341e+06    5.65783e+05   -2.30763e+06    7.01374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.07714e+02    4.69514e+00    4.45553e-06


DD  step 68824999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       68825000   137650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45088e+03    2.37842e+04    1.64895e+04    1.48410e+03   -4.20685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36714e+03    1.41687e+05    4.71565e+05   -2.77121e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94664e+04   -2.87201e+06    5.66848e+05   -2.30516e+06    7.01442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.07904e+02   -1.08671e+01    4.64327e-06


DD  step 68829999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       68830000   137660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36201e+03    2.35320e+04    1.66131e+04    1.39608e+03   -4.33431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31151e+03    1.41687e+05    4.74793e+05   -2.77360e+04   -3.53385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93234e+04   -2.87290e+06    5.64741e+05   -2.30816e+06    7.01502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.08263e+02    7.28252e+01    4.64518e-06


DD  step 68834999  vol min/aver 0.679  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       68835000   137670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30859e+03    2.42867e+04    1.62706e+04    1.56099e+03   -4.15257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36575e+03    1.41488e+05    4.72532e+05   -2.77008e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93197e+04   -2.86825e+06    5.66663e+05   -2.30158e+06    7.01570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.07735e+02    3.23752e+01    4.49519e-06


DD  step 68839999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       68840000   137680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46661e+03    2.42683e+04    1.64829e+04    1.46292e+03   -4.16447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18172e+03    1.41608e+05    4.72732e+05   -2.76972e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94257e+04   -2.87152e+06    5.66485e+05   -2.30504e+06    7.01636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.07680e+02   -1.67975e+01    4.60366e-06


DD  step 68844999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       68845000   137690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52791e+03    2.32584e+04    1.66651e+04    1.45470e+03   -4.29227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21428e+03    1.41857e+05    4.72197e+05   -2.76350e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95767e+04   -2.86988e+06    5.62468e+05   -2.30742e+06    7.01704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08320e+02   -2.06750e+02   -8.08540e+01    4.52614e-06


DD  step 68849999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       68850000   137700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17934e+03    2.38586e+04    1.68441e+04    1.45170e+03   -4.22531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27066e+03    1.42182e+05    4.74031e+05   -2.77427e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96440e+04   -2.87269e+06    5.64438e+05   -2.30826e+06    7.01773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.08363e+02    5.84492e+01    4.49993e-06


DD  step 68854999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       68855000   137710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33883e+03    2.38413e+04    1.65547e+04    1.51015e+03   -4.22494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28264e+03    1.42087e+05    4.71384e+05   -2.77186e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93532e+04   -2.86939e+06    5.66309e+05   -2.30308e+06    7.01836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.08001e+02   -2.02063e+01    4.62053e-06


DD  step 68859999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       68860000   137720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65557e+03    2.39774e+04    1.65987e+04    1.47285e+03   -4.19955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15888e+03    1.41697e+05    4.73745e+05   -2.77333e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92397e+04   -2.87304e+06    5.65254e+05   -2.30779e+06    7.01907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08222e+02   -8.72453e+00    4.55939e-06


DD  step 68864999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       68865000   137730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89608e+03    2.36000e+04    1.64409e+04    1.43621e+03   -4.20407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11429e+03    1.41700e+05    4.71457e+05   -2.77040e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97812e+04   -2.87217e+06    5.63840e+05   -2.30833e+06    7.01972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09072e+02   -2.07782e+02   -6.76941e+01    4.55287e-06


DD  step 68869999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       68870000   137740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22005e+03    2.36378e+04    1.66219e+04    1.43869e+03   -4.29163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25883e+03    1.41787e+05    4.70308e+05   -2.77084e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95020e+04   -2.86855e+06    5.65200e+05   -2.30335e+06    7.02034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.07848e+02   -2.30121e+01    4.67819e-06


DD  step 68874999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       68875000   137750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69790e+03    2.38757e+04    1.66095e+04    1.46648e+03   -4.31091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14569e+03    1.41609e+05    4.74279e+05   -2.77306e+04   -3.53491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95311e+04   -2.87373e+06    5.67226e+05   -2.30651e+06    7.02109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10928e+02   -2.08180e+02    1.27366e+01    4.51494e-06


DD  step 68879999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       68880000   137760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71330e+03    2.33101e+04    1.65777e+04    1.48912e+03   -4.17365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34494e+03    1.41676e+05    4.72832e+05   -2.77243e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92747e+04   -2.87305e+06    5.62844e+05   -2.31020e+06    7.02179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08526e+02   -2.08087e+02   -2.26064e+01    4.57334e-06


DD  step 68884999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       68885000   137770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64686e+03    2.41481e+04    1.64350e+04    1.37265e+03   -3.97542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34283e+03    1.41325e+05    4.70484e+05   -2.77105e+04   -3.52746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95015e+04   -2.86989e+06    5.65797e+05   -2.30409e+06    7.02246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10145e+02   -2.07880e+02   -4.50284e+01    4.57006e-06


DD  step 68889999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       68890000   137780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70461e+03    2.42924e+04    1.64418e+04    1.45617e+03   -4.15642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19143e+03    1.40841e+05    4.71928e+05   -2.76884e+04   -3.52640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95264e+04   -2.86786e+06    5.66412e+05   -2.30145e+06    7.02312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07549e+02   -1.78168e+00    4.58392e-06


DD  step 68894999  vol min/aver 0.648  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       68895000   137790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37545e+03    2.41157e+04    1.66104e+04    1.44357e+03   -4.21634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33401e+03    1.41419e+05    4.73443e+05   -2.76945e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95349e+04   -2.86891e+06    5.66150e+05   -2.30276e+06    7.02373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.07640e+02    3.98858e+01    4.64904e-06


DD  step 68899999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       68900000   137800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62722e+03    2.39138e+04    1.65543e+04    1.43895e+03   -4.30885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23994e+03    1.41291e+05    4.71329e+05   -2.76973e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92061e+04   -2.86924e+06    5.65666e+05   -2.30357e+06    7.02442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.07682e+02   -4.24492e+01    4.67899e-06


DD  step 68904999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       68905000   137810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37742e+03    2.38920e+04    1.65408e+04    1.49196e+03   -4.19085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18534e+03    1.41708e+05    4.75422e+05   -2.77444e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95865e+04   -2.87022e+06    5.66660e+05   -2.30356e+06    7.02510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.08387e+02    1.17433e+02    4.54256e-06


DD  step 68909999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       68910000   137820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40812e+03    2.36858e+04    1.64687e+04    1.39333e+03   -4.19785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35313e+03    1.41548e+05    4.74952e+05   -2.77380e+04   -3.53299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90945e+04   -2.87202e+06    5.65284e+05   -2.30674e+06    7.02575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.08291e+02    3.02757e+01    4.67176e-06


DD  step 68914999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       68915000   137830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60808e+03    2.37125e+04    1.64279e+04    1.44296e+03   -4.23060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21821e+03    1.41775e+05    4.72082e+05   -2.77171e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94614e+04   -2.86997e+06    5.66853e+05   -2.30312e+06    7.02643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.07978e+02   -3.08891e+01    4.60176e-06


DD  step 68919999  vol min/aver 0.649  load imb.: force  4.1%  pme mesh/force 0.606
           Step           Time
       68920000   137840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74061e+03    2.39871e+04    1.65280e+04    1.43648e+03   -4.22081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05168e+03    1.40913e+05    4.70497e+05   -2.77151e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95680e+04   -2.87128e+06    5.63436e+05   -2.30784e+06    7.02713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08850e+02   -2.07948e+02   -8.49379e+01    4.59025e-06


DD  step 68924999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       68925000   137850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26316e+03    2.41066e+04    1.66339e+04    1.40672e+03   -4.25052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35602e+03    1.41964e+05    4.73905e+05   -2.77321e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93446e+04   -2.87053e+06    5.65316e+05   -2.30521e+06    7.02778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.08203e+02    4.39138e+01    4.59643e-06


DD  step 68929999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       68930000   137860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40633e+03    2.41999e+04    1.65127e+04    1.55051e+03   -4.25413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30162e+03    1.41787e+05    4.73731e+05   -2.77480e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93472e+04   -2.87084e+06    5.66679e+05   -2.30416e+06    7.02847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10628e+02   -2.08442e+02    8.95595e+01    4.52675e-06


DD  step 68934999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       68935000   137870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39602e+03    2.36649e+04    1.66515e+04    1.38274e+03   -4.24479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37411e+03    1.42062e+05    4.71263e+05   -2.76710e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97574e+04   -2.86772e+06    5.67004e+05   -2.30071e+06    7.02906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.07288e+02    4.22340e+00    4.66931e-06

Writing checkpoint, step 68938750 at Wed Sep 13 00:01:54 2023



DD  step 68939999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       68940000   137880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54841e+03    2.45522e+04    1.66027e+04    1.43446e+03   -4.24614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22940e+03    1.41688e+05    4.76666e+05   -2.77555e+04   -3.53475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92875e+04   -2.87074e+06    5.66192e+05   -2.30455e+06    7.02976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.08554e+02    1.14412e+02    4.65688e-06


DD  step 68944999  vol min/aver 0.657  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       68945000   137890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47871e+03    2.35504e+04    1.67571e+04    1.47013e+03   -4.26948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20633e+03    1.41462e+05    4.70891e+05   -2.77108e+04   -3.52405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95535e+04   -2.86666e+06    5.64482e+05   -2.30218e+06    7.03036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.07884e+02   -5.06820e+01    4.59333e-06


DD  step 68949999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       68950000   137900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41429e+03    2.36856e+04    1.65401e+04    1.39369e+03   -4.22660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24992e+03    1.41367e+05    4.75196e+05   -2.76926e+04   -3.53756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94237e+04   -2.87621e+06    5.63111e+05   -2.31310e+06    7.03107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08672e+02   -2.07612e+02   -1.65656e+01    4.54456e-06


DD  step 68954999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       68955000   137910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67124e+03    2.39975e+04    1.64200e+04    1.45430e+03   -4.26746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19065e+03    1.41355e+05    4.72155e+05   -2.76839e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92796e+04   -2.87001e+06    5.63009e+05   -2.30700e+06    7.03177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08616e+02   -2.07482e+02   -6.06221e+01    4.65705e-06


DD  step 68959999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       68960000   137920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50551e+03    2.44217e+04    1.67072e+04    1.38489e+03   -4.24910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38337e+03    1.41044e+05    4.70237e+05   -2.76174e+04   -3.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94932e+04   -2.86668e+06    5.67554e+05   -2.29913e+06    7.03243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11108e+02   -2.06487e+02   -1.14642e+01    4.67532e-06


DD  step 68964999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       68965000   137930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60611e+03    2.37578e+04    1.64867e+04    1.46507e+03   -4.23352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44400e+03    1.41406e+05    4.69159e+05   -2.76954e+04   -3.52738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95902e+04   -2.87139e+06    5.65165e+05   -2.30623e+06    7.03309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.07653e+02   -7.84576e+01    4.55714e-06


DD  step 68969999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       68970000   137940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51145e+03    2.39357e+04    1.64493e+04    1.36433e+03   -4.28203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26524e+03    1.41874e+05    4.72784e+05   -2.76985e+04   -3.52905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95223e+04   -2.86933e+06    5.67474e+05   -2.30185e+06    7.03372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11064e+02   -2.07700e+02   -8.03957e+00    4.51623e-06


DD  step 68974999  vol min/aver 0.671  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       68975000   137950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57608e+03    2.36437e+04    1.65759e+04    1.33238e+03   -4.20088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23581e+03    1.41526e+05    4.72697e+05   -2.77091e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94971e+04   -2.87132e+06    5.66149e+05   -2.30517e+06    7.03434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.07859e+02   -1.12278e+01    4.64167e-06


DD  step 68979999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       68980000   137960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47224e+03    2.41178e+04    1.65078e+04    1.32090e+03   -4.31893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16610e+03    1.41601e+05    4.76100e+05   -2.77131e+04   -3.53481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94197e+04   -2.87213e+06    5.65523e+05   -2.30661e+06    7.03510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.07919e+02    6.41544e+01    4.60211e-06


DD  step 68984999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       68985000   137970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77251e+03    2.40248e+04    1.63482e+04    1.45475e+03   -4.24454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30985e+03    1.41553e+05    4.70441e+05   -2.76733e+04   -3.52493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94030e+04   -2.86754e+06    5.64768e+05   -2.30278e+06    7.03573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.07323e+02   -5.11976e+01    4.58606e-06


DD  step 68989999  vol min/aver 0.652  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       68990000   137980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76681e+03    2.38897e+04    1.65161e+04    1.34723e+03   -4.25329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24700e+03    1.41174e+05    4.70623e+05   -2.77017e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93811e+04   -2.86914e+06    5.64343e+05   -2.30480e+06    7.03636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.07748e+02   -4.79519e+01    4.60558e-06


DD  step 68994999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       68995000   137990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69326e+03    2.38966e+04    1.64146e+04    1.40474e+03   -4.27359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19968e+03    1.41159e+05    4.71189e+05   -2.76748e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94529e+04   -2.86839e+06    5.64525e+05   -2.30386e+06    7.03704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.07345e+02   -6.55114e+01    4.65614e-06


DD  step 68999999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       69000000   138000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47208e+03    2.40489e+04    1.65383e+04    1.46454e+03   -4.17731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29899e+03    1.41760e+05    4.72143e+05   -2.77344e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96088e+04   -2.86784e+06    5.66551e+05   -2.30129e+06    7.03772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.08238e+02    8.41879e+00    4.66961e-06


DD  step 69004999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       69005000   138010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36700e+03    2.37828e+04    1.65317e+04    1.50534e+03   -4.15140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26417e+03    1.41650e+05    4.68962e+05   -2.77295e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95550e+04   -2.87038e+06    5.65686e+05   -2.30470e+06    7.03836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.08165e+02   -7.87364e+01    4.49707e-06


DD  step 69009999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       69010000   138020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44393e+03    2.40084e+04    1.65845e+04    1.46928e+03   -4.16751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27340e+03    1.41292e+05    4.74351e+05   -2.76710e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95213e+04   -2.87123e+06    5.66402e+05   -2.30483e+06    7.03908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.07288e+02    5.99590e+01    4.57378e-06


DD  step 69014999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       69015000   138030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61433e+03    2.36624e+04    1.65086e+04    1.40758e+03   -4.37064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13271e+03    1.41287e+05    4.71129e+05   -2.77139e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93138e+04   -2.87221e+06    5.64208e+05   -2.30801e+06    7.03972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.07930e+02   -8.94358e+01    4.72530e-06


DD  step 69019999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       69020000   138040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48149e+03    2.36233e+04    1.67269e+04    1.47105e+03   -4.21685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34944e+03    1.41540e+05    4.74090e+05   -2.77092e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96302e+04   -2.87280e+06    5.66376e+05   -2.30643e+06    7.04041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.07860e+02    1.52898e+01    4.60047e-06


DD  step 69024999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       69025000   138050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33318e+03    2.37191e+04    1.67027e+04    1.43218e+03   -4.27537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34588e+03    1.41579e+05    4.71468e+05   -2.77230e+04   -3.52845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95067e+04   -2.87037e+06    5.65625e+05   -2.30474e+06    7.04105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08068e+02    2.48526e+01    4.49044e-06


DD  step 69029999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       69030000   138060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48357e+03    2.41160e+04    1.67133e+04    1.38362e+03   -4.32258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21470e+03    1.40925e+05    4.72982e+05   -2.77532e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93761e+04   -2.87219e+06    5.64738e+05   -2.30745e+06    7.04169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.08520e+02    3.93753e+01    4.54635e-06


DD  step 69034999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       69035000   138070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65816e+03    2.40756e+04    1.66525e+04    1.44601e+03   -4.32417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08220e+03    1.40980e+05    4.72384e+05   -2.77378e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93871e+04   -2.86950e+06    5.65040e+05   -2.30446e+06    7.04238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.08290e+02   -5.12220e+01    4.61945e-06


DD  step 69039999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       69040000   138080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49892e+03    2.41162e+04    1.67303e+04    1.41637e+03   -4.24742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18893e+03    1.40818e+05    4.71304e+05   -2.77079e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94278e+04   -2.87015e+06    5.65096e+05   -2.30505e+06    7.04306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.07840e+02   -2.33302e+01    4.50459e-06


DD  step 69044999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       69045000   138090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57309e+03    2.34940e+04    1.65797e+04    1.42878e+03   -4.14656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20818e+03    1.41762e+05    4.73400e+05   -2.76839e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96307e+04   -2.87067e+06    5.63870e+05   -2.30680e+06    7.04377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09088e+02   -2.07481e+02   -8.57051e+00    4.52014e-06


DD  step 69049999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.584
           Step           Time
       69050000   138100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38545e+03    2.40258e+04    1.66374e+04    1.50410e+03   -4.27759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24828e+03    1.40532e+05    4.73498e+05   -2.77747e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92706e+04   -2.87172e+06    5.63228e+05   -2.30850e+06    7.04441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08736e+02   -2.08843e+02    6.43597e+01    4.60417e-06


DD  step 69054999  vol min/aver 0.678  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       69055000   138110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70656e+03    2.37543e+04    1.66955e+04    1.42183e+03   -4.32314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37707e+03    1.41276e+05    4.72583e+05   -2.76388e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96654e+04   -2.86807e+06    5.65937e+05   -2.30213e+06    7.04509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.06806e+02   -1.27509e+01    4.60821e-06


DD  step 69059999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       69060000   138120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69998e+03    2.35605e+04    1.65421e+04    1.41291e+03   -4.19041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27627e+03    1.41209e+05    4.69850e+05   -2.77360e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94545e+04   -2.87143e+06    5.64320e+05   -2.30711e+06    7.04576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.08263e+02   -6.51232e+01    4.66360e-06


DD  step 69064999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       69065000   138130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58882e+03    2.43395e+04    1.64853e+04    1.48790e+03   -4.26575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36312e+03    1.41569e+05    4.73920e+05   -2.76866e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95835e+04   -2.86776e+06    5.67659e+05   -2.30010e+06    7.04643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11165e+02   -2.07522e+02    3.45385e+01    4.60544e-06

Writing checkpoint, step 69068300 at Wed Sep 13 00:16:54 2023



DD  step 69069999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       69070000   138140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39277e+03    2.36705e+04    1.64533e+04    1.36371e+03   -4.24004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29825e+03    1.41580e+05    4.71789e+05   -2.77188e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93428e+04   -2.87172e+06    5.63950e+05   -2.30777e+06    7.04712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.08004e+02   -4.27505e-01    4.62541e-06


DD  step 69074999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       69075000   138150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14136e+03    2.41574e+04    1.64646e+04    1.37156e+03   -4.23509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46326e+03    1.41168e+05    4.74218e+05   -2.76770e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94820e+04   -2.87031e+06    5.65626e+05   -2.30469e+06    7.04778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.07378e+02    5.53401e+01    4.55737e-06


DD  step 69079999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       69080000   138160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41090e+03    2.35116e+04    1.64495e+04    1.42797e+03   -4.23137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31261e+03    1.41605e+05    4.74992e+05   -2.76953e+04   -3.53330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92695e+04   -2.87225e+06    5.65550e+05   -2.30670e+06    7.04847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07652e+02    9.11494e+01    4.52914e-06


DD  step 69084999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.596
           Step           Time
       69085000   138170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39426e+03    2.36206e+04    1.66074e+04    1.49423e+03   -4.25478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32241e+03    1.41339e+05    4.72559e+05   -2.77047e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.87134e+06    5.61710e+05   -2.30963e+06    7.04919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07905e+02   -2.07792e+02   -4.38890e+01    4.58304e-06


DD  step 69089999  vol min/aver 0.690  load imb.: force  3.8%  pme mesh/force 0.590
           Step           Time
       69090000   138180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23829e+03    2.39674e+04    1.63900e+04    1.43033e+03   -4.33709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40187e+03    1.41570e+05    4.72783e+05   -2.77098e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95922e+04   -2.87016e+06    5.64809e+05   -2.30535e+06    7.04976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.07869e+02    4.64339e+01    4.56448e-06


DD  step 69094999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       69095000   138190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47295e+03    2.37465e+04    1.64631e+04    1.36484e+03   -4.32400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35361e+03    1.41691e+05    4.73799e+05   -2.76954e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92255e+04   -2.87320e+06    5.65853e+05   -2.30734e+06    7.05043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.07653e+02    3.62981e+01    4.53263e-06


DD  step 69099999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       69100000   138200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53051e+03    2.42231e+04    1.65157e+04    1.46919e+03   -4.24741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28939e+03    1.41417e+05    4.73342e+05   -2.76883e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94721e+04   -2.86868e+06    5.67277e+05   -2.30140e+06    7.05113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10956e+02   -2.07547e+02    3.06634e+01    4.48287e-06


DD  step 69104999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       69105000   138210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45945e+03    2.41300e+04    1.65931e+04    1.39919e+03   -4.19872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14545e+03    1.41155e+05    4.72688e+05   -2.76921e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95694e+04   -2.87245e+06    5.65329e+05   -2.30712e+06    7.05176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.07604e+02   -3.72496e+01    4.62461e-06


DD  step 69109999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       69110000   138220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63545e+03    2.42683e+04    1.66441e+04    1.44704e+03   -4.25722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20853e+03    1.41575e+05    4.73513e+05   -2.76964e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95946e+04   -2.86713e+06    5.65030e+05   -2.30210e+06    7.05248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.07668e+02    2.23970e+01    4.61670e-06


DD  step 69114999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       69115000   138230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58348e+03    2.35026e+04    1.65388e+04    1.49655e+03   -4.10252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37984e+03    1.41590e+05    4.72661e+05   -2.77172e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93855e+04   -2.86963e+06    5.65823e+05   -2.30381e+06    7.05308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.07980e+02    9.59929e+00    4.66276e-06


DD  step 69119999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       69120000   138240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57372e+03    2.42024e+04    1.65586e+04    1.44600e+03   -4.13358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27049e+03    1.41441e+05    4.73537e+05   -2.77089e+04   -3.53152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94736e+04   -2.87086e+06    5.65802e+05   -2.30506e+06    7.05373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.07856e+02    2.92705e+01    4.63164e-06


DD  step 69124999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       69125000   138250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36892e+03    2.37413e+04    1.64987e+04    1.43386e+03   -4.14206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36394e+03    1.41343e+05    4.74236e+05   -2.77430e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94063e+04   -2.87246e+06    5.65292e+05   -2.30716e+06    7.05437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.08367e+02    5.76612e+01    4.62934e-06


DD  step 69129999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       69130000   138260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47063e+03    2.38009e+04    1.64776e+04    1.42535e+03   -4.30296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23796e+03    1.41027e+05    4.70175e+05   -2.77193e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94999e+04   -2.86921e+06    5.65683e+05   -2.30352e+06    7.05508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.08011e+02   -4.71005e+01    4.48699e-06


DD  step 69134999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       69135000   138270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33202e+03    2.44028e+04    1.65512e+04    1.44980e+03   -4.14716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32484e+03    1.41269e+05    4.73854e+05   -2.76820e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96020e+04   -2.86934e+06    5.65732e+05   -2.30361e+06    7.05577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.07453e+02    7.51428e+01    4.61612e-06


DD  step 69139999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       69140000   138280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53217e+03    2.38908e+04    1.67649e+04    1.52518e+03   -4.16132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40384e+03    1.41711e+05    4.74602e+05   -2.77098e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96169e+04   -2.86779e+06    5.66392e+05   -2.30139e+06    7.05645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.07869e+02    6.00788e+01    4.54592e-06


DD  step 69144999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       69145000   138290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52690e+03    2.38307e+04    1.66242e+04    1.35805e+03   -4.12426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19031e+03    1.41228e+05    4.73895e+05   -2.77205e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95045e+04   -2.87172e+06    5.63275e+05   -2.30844e+06    7.05710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08762e+02   -2.08029e+02   -3.80489e+00    4.56256e-06


DD  step 69149999  vol min/aver 0.686  load imb.: force  1.7%  pme mesh/force 0.570
           Step           Time
       69150000   138300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52484e+03    2.37284e+04    1.62786e+04    1.45775e+03   -4.23526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24844e+03    1.41468e+05    4.73185e+05   -2.77216e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94094e+04   -2.87302e+06    5.65385e+05   -2.30763e+06    7.05774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.08046e+02    1.54242e+01    4.53974e-06


DD  step 69154999  vol min/aver 0.692  load imb.: force  4.2%  pme mesh/force 0.572
           Step           Time
       69155000   138310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76031e+03    2.37599e+04    1.65305e+04    1.35708e+03   -4.15172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17202e+03    1.41402e+05    4.71052e+05   -2.77247e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93060e+04   -2.87043e+06    5.63623e+05   -2.30681e+06    7.05837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08953e+02   -2.08092e+02   -1.47366e+01    4.47847e-06


DD  step 69159999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       69160000   138320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47898e+03    2.39517e+04    1.65565e+04    1.44853e+03   -4.31137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35635e+03    1.41271e+05    4.70572e+05   -2.76809e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94151e+04   -2.87021e+06    5.66608e+05   -2.30361e+06    7.05902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.07436e+02   -5.34534e+01    4.53838e-06


DD  step 69164999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       69165000   138330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65046e+03    2.37634e+04    1.64986e+04    1.49757e+03   -4.22898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32297e+03    1.41387e+05    4.74516e+05   -2.76865e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94416e+04   -2.87228e+06    5.64901e+05   -2.30737e+06    7.05977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.07520e+02    1.86595e+01    4.61124e-06


DD  step 69169999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       69170000   138340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27180e+03    2.37948e+04    1.66931e+04    1.45332e+03   -4.38632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16834e+03    1.41714e+05    4.70680e+05   -2.76204e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95751e+04   -2.86910e+06    5.66540e+05   -2.30256e+06    7.06039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.06531e+02   -6.52334e+01    4.69712e-06


DD  step 69174999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       69175000   138350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86329e+03    2.41100e+04    1.66024e+04    1.43859e+03   -4.16442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33818e+03    1.41355e+05    4.71364e+05   -2.76697e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93771e+04   -2.86923e+06    5.64150e+05   -2.30508e+06    7.06116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.07269e+02   -5.18893e+01    4.52866e-06


DD  step 69179999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       69180000   138360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53764e+03    2.36867e+04    1.66195e+04    1.34732e+03   -4.15719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24999e+03    1.41862e+05    4.72897e+05   -2.77064e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94844e+04   -2.87268e+06    5.64641e+05   -2.30804e+06    7.06176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.07818e+02   -3.71320e+01    4.57578e-06


DD  step 69184999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       69185000   138370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59393e+03    2.38885e+04    1.67341e+04    1.46102e+03   -4.21608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31851e+03    1.41537e+05    4.74375e+05   -2.77023e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94982e+04   -2.86973e+06    5.68011e+05   -2.30172e+06    7.06241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11358e+02   -2.07757e+02    1.17235e+01    4.53208e-06


DD  step 69189999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       69190000   138380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45039e+03    2.41422e+04    1.64865e+04    1.43591e+03   -4.19363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06888e+03    1.41208e+05    4.74275e+05   -2.77299e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92689e+04   -2.87160e+06    5.65199e+05   -2.30640e+06    7.06307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.08171e+02    3.10607e+01    4.62152e-06


DD  step 69194999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       69195000   138390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43091e+03    2.44458e+04    1.66173e+04    1.44741e+03   -4.08206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23933e+03    1.41322e+05    4.69634e+05   -2.76978e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96055e+04   -2.86837e+06    5.67222e+05   -2.30115e+06    7.06375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.07690e+02   -3.43501e+01    4.75214e-06

Writing checkpoint, step 69197600 at Wed Sep 13 00:31:54 2023



DD  step 69199999  vol min/aver 0.660  load imb.: force  4.4%  pme mesh/force 0.582
           Step           Time
       69200000   138400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66080e+03    2.41128e+04    1.65990e+04    1.43639e+03   -4.11450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31702e+03    1.41656e+05    4.72020e+05   -2.76717e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94929e+04   -2.86800e+06    5.65282e+05   -2.30272e+06    7.06447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.07299e+02   -5.15698e+00    4.61334e-06


DD  step 69204999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       69205000   138410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46326e+03    2.41634e+04    1.67064e+04    1.40913e+03   -4.13922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28476e+03    1.41754e+05    4.71314e+05   -2.76864e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94627e+04   -2.87043e+06    5.67247e+05   -2.30318e+06    7.06511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10939e+02   -2.07518e+02   -3.40761e+00    4.61528e-06


DD  step 69209999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       69210000   138420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56274e+03    2.40329e+04    1.64996e+04    1.28942e+03   -4.20422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29323e+03    1.41284e+05    4.75876e+05   -2.77691e+04   -3.53312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95814e+04   -2.87068e+06    5.65028e+05   -2.30565e+06    7.06579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.08759e+02    8.11367e+01    4.56850e-06


DD  step 69214999  vol min/aver 0.678  load imb.: force  4.5%  pme mesh/force 0.578
           Step           Time
       69215000   138430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38716e+03    2.36292e+04    1.64886e+04    1.36811e+03   -4.09522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26765e+03    1.41751e+05    4.71796e+05   -2.76986e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93594e+04   -2.87229e+06    5.62958e+05   -2.30933e+06    7.06645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08588e+02   -2.07702e+02   -2.54093e+01    4.55517e-06


DD  step 69219999  vol min/aver 0.703  load imb.: force  3.7%  pme mesh/force 0.563
           Step           Time
       69220000   138440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57534e+03    2.41243e+04    1.65465e+04    1.33705e+03   -4.14922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17932e+03    1.41742e+05    4.76101e+05   -2.77582e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93864e+04   -2.87210e+06    5.65647e+05   -2.30645e+06    7.06713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.08595e+02    5.46274e+01    4.69436e-06


DD  step 69224999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       69225000   138450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54346e+03    2.34673e+04    1.63873e+04    1.33964e+03   -4.23144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23433e+03    1.41798e+05    4.73466e+05   -2.77258e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92512e+04   -2.87338e+06    5.61983e+05   -2.31139e+06    7.06780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08054e+02   -2.08108e+02    2.85583e-01    4.54062e-06


DD  step 69229999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       69230000   138460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49779e+03    2.37564e+04    1.65857e+04    1.39687e+03   -4.30549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27174e+03    1.41507e+05    4.72408e+05   -2.77739e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92714e+04   -2.87200e+06    5.64543e+05   -2.30746e+06    7.06842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09457e+02   -2.08831e+02    1.08670e+01    4.52944e-06


DD  step 69234999  vol min/aver 0.667  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       69235000   138470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68278e+03    2.39479e+04    1.64049e+04    1.33414e+03   -4.33657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23867e+03    1.41449e+05    4.69841e+05   -2.76665e+04   -3.52581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95642e+04   -2.86935e+06    5.63570e+05   -2.30578e+06    7.06912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08924e+02   -2.07221e+02   -9.79256e+01    4.53082e-06


DD  step 69239999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       69240000   138480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55308e+03    2.39099e+04    1.64422e+04    1.39776e+03   -4.20132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28422e+03    1.41763e+05    4.72161e+05   -2.77400e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96657e+04   -2.87170e+06    5.65377e+05   -2.30632e+06    7.06985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.08322e+02   -1.87939e+01    4.54561e-06


DD  step 69244999  vol min/aver 0.678  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       69245000   138490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62754e+03    2.40995e+04    1.66366e+04    1.40273e+03   -4.28375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34499e+03    1.41523e+05    4.74202e+05   -2.77474e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.87003e+06    5.66286e+05   -2.30374e+06    7.07053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.08433e+02    7.99091e+01    4.50867e-06


DD  step 69249999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       69250000   138500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19067e+03    2.42138e+04    1.65410e+04    1.45685e+03   -4.13411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26410e+03    1.42013e+05    4.74374e+05   -2.77051e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95251e+04   -2.86951e+06    5.65908e+05   -2.30360e+06    7.07116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.07799e+02    5.97867e+01    4.48101e-06


DD  step 69254999  vol min/aver 0.676  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       69255000   138510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32701e+03    2.39993e+04    1.67902e+04    1.51875e+03   -4.14070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37703e+03    1.41575e+05    4.77793e+05   -2.77314e+04   -3.53627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95184e+04   -2.87124e+06    5.67642e+05   -2.30360e+06    7.07183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11156e+02   -2.08193e+02    1.29451e+02    4.63113e-06


DD  step 69259999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       69260000   138520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32332e+03    2.35125e+04    1.65453e+04    1.42664e+03   -4.30091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27976e+03    1.41209e+05    4.74826e+05   -2.77272e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93872e+04   -2.87317e+06    5.64381e+05   -2.30879e+06    7.07243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.08130e+02    3.74285e+01    4.48547e-06


DD  step 69264999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       69265000   138530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53579e+03    2.39422e+04    1.65549e+04    1.44002e+03   -4.28976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23293e+03    1.41277e+05    4.75321e+05   -2.77237e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95138e+04   -2.87149e+06    5.65602e+05   -2.30589e+06    7.07314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.08078e+02    4.16824e+01    4.77344e-06


DD  step 69269999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       69270000   138540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72320e+03    2.39039e+04    1.64550e+04    1.40293e+03   -4.09314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27206e+03    1.41572e+05    4.71889e+05   -2.77418e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94167e+04   -2.86804e+06    5.65984e+05   -2.30206e+06    7.07383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.08349e+02    1.71549e+01    4.55462e-06


DD  step 69274999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       69275000   138550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50699e+03    2.43938e+04    1.66133e+04    1.59929e+03   -4.31972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24174e+03    1.41248e+05    4.68624e+05   -2.76759e+04   -3.52239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93795e+04   -2.86678e+06    5.65790e+05   -2.30099e+06    7.07449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.07362e+02   -8.58285e+01    4.65259e-06


DD  step 69279999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       69280000   138560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41213e+03    2.36125e+04    1.64613e+04    1.36445e+03   -4.13840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.52668e+03    1.41515e+05    4.73111e+05   -2.77228e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95068e+04   -2.87123e+06    5.63992e+05   -2.30724e+06    7.07516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09155e+02   -2.08064e+02    6.28316e+01    4.76407e-06


DD  step 69284999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       69285000   138570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38539e+03    2.36361e+04    1.65176e+04    1.44125e+03   -4.20787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43700e+03    1.41894e+05    4.71664e+05   -2.77105e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93891e+04   -2.87080e+06    5.64571e+05   -2.30623e+06    7.07580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.07879e+02    6.53229e+01    4.50610e-06


DD  step 69289999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       69290000   138580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52343e+03    2.39393e+04    1.66157e+04    1.35439e+03   -4.25263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25941e+03    1.41679e+05    4.70954e+05   -2.76948e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94697e+04   -2.87345e+06    5.67556e+05   -2.30590e+06    7.07645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11108e+02   -2.07644e+02   -1.01546e+02    4.46682e-06


DD  step 69294999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       69295000   138590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45496e+03    2.35039e+04    1.66151e+04    1.42800e+03   -4.15632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34609e+03    1.41478e+05    4.72317e+05   -2.77135e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96285e+04   -2.87205e+06    5.65389e+05   -2.30666e+06    7.07712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.07924e+02    4.11819e-01    4.63397e-06


DD  step 69299999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       69300000   138600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25218e+03    2.39032e+04    1.65720e+04    1.50514e+03   -4.21884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36174e+03    1.41865e+05    4.72620e+05   -2.77267e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96723e+04   -2.87024e+06    5.63852e+05   -2.30639e+06    7.07782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09079e+02   -2.08122e+02    5.09102e+01    4.65733e-06


DD  step 69304999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       69305000   138610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50631e+03    2.39214e+04    1.65919e+04    1.44840e+03   -4.17428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23393e+03    1.41617e+05    4.72940e+05   -2.76797e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93673e+04   -2.86824e+06    5.68349e+05   -2.29989e+06    7.07839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11544e+02   -2.07419e+02    2.40350e+01    4.76957e-06


DD  step 69309999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       69310000   138620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45134e+03    2.38548e+04    1.64525e+04    1.39125e+03   -4.09731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35893e+03    1.40914e+05    4.72988e+05   -2.77398e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97463e+04   -2.87181e+06    5.64491e+05   -2.30732e+06    7.07914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.08318e+02    3.36882e+01    4.63415e-06


DD  step 69314999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       69315000   138630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69561e+03    2.35084e+04    1.65357e+04    1.49404e+03   -4.13469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44446e+03    1.41254e+05    4.74016e+05   -2.77462e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95266e+04   -2.87132e+06    5.65911e+05   -2.30541e+06    7.07979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.08414e+02    5.00851e+01    4.60714e-06


DD  step 69319999  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       69320000   138640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50238e+03    2.38151e+04    1.64447e+04    1.34421e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32486e+03    1.41263e+05    4.74074e+05   -2.76481e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94208e+04   -2.86818e+06    5.65951e+05   -2.30222e+06    7.08042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.06946e+02    9.64500e+01    4.75518e-06


DD  step 69324999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       69325000   138650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58932e+03    2.39558e+04    1.63812e+04    1.38818e+03   -4.08575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24134e+03    1.40950e+05    4.72135e+05   -2.76838e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91981e+04   -2.86787e+06    5.65176e+05   -2.30269e+06    7.08113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07479e+02    2.57530e+01    4.56282e-06

Writing checkpoint, step 69326950 at Wed Sep 13 00:46:54 2023



DD  step 69329999  vol min/aver 0.662  load imb.: force  4.3%  pme mesh/force 0.580
           Step           Time
       69330000   138660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32117e+03    2.41496e+04    1.64214e+04    1.39401e+03   -4.16933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37412e+03    1.41406e+05    4.70923e+05   -2.77024e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93175e+04   -2.87239e+06    5.65754e+05   -2.30664e+06    7.08178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.07759e+02   -2.10459e+01    4.55187e-06


DD  step 69334999  vol min/aver 0.652  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       69335000   138670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13357e+03    2.38014e+04    1.64807e+04    1.44917e+03   -4.08193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41588e+03    1.41950e+05    4.76000e+05   -2.77514e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94555e+04   -2.86967e+06    5.68691e+05   -2.30098e+06    7.08242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11731e+02   -2.08492e+02    1.58039e+02    4.65937e-06


DD  step 69339999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       69340000   138680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46448e+03    2.39215e+04    1.64694e+04    1.43641e+03   -4.16747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34146e+03    1.41353e+05    4.71527e+05   -2.76582e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95907e+04   -2.87139e+06    5.63812e+05   -2.30757e+06    7.08314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09057e+02   -2.07097e+02   -6.58892e+01    4.41594e-06


DD  step 69344999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       69345000   138690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22464e+03    2.37031e+04    1.65594e+04    1.48189e+03   -4.12681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24800e+03    1.41298e+05    4.70916e+05   -2.77374e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95494e+04   -2.87001e+06    5.63393e+05   -2.30662e+06    7.08384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08827e+02   -2.08282e+02   -1.73941e+01    4.52489e-06


DD  step 69349999  vol min/aver 0.659  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       69350000   138700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41412e+03    2.38948e+04    1.66864e+04    1.33416e+03   -4.07898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27821e+03    1.41515e+05    4.70231e+05   -2.76896e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93184e+04   -2.86908e+06    5.65000e+05   -2.30408e+06    7.08448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.07566e+02   -2.74806e+01    4.56584e-06


DD  step 69354999  vol min/aver 0.668  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       69355000   138710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80120e+03    2.36802e+04    1.67362e+04    1.49894e+03   -4.14950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22450e+03    1.41446e+05    4.73175e+05   -2.77097e+04   -3.53525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94817e+04   -2.87507e+06    5.65107e+05   -2.30996e+06    7.08514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.07867e+02   -5.70325e+01    4.44092e-06


DD  step 69359999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       69360000   138720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49549e+03    2.35761e+04    1.67280e+04    1.52532e+03   -4.25670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35022e+03    1.41218e+05    4.70474e+05   -2.76853e+04   -3.52706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94549e+04   -2.87017e+06    5.65229e+05   -2.30495e+06    7.08583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.07502e+02   -8.62167e+01    4.60057e-06


DD  step 69364999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       69365000   138730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44144e+03    2.43602e+04    1.68698e+04    1.43650e+03   -4.15553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32024e+03    1.41381e+05    4.74231e+05   -2.77016e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96208e+04   -2.86891e+06    5.67127e+05   -2.30178e+06    7.08651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10874e+02   -2.07745e+02    6.21190e+01    4.50383e-06


DD  step 69369999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       69370000   138740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51584e+03    2.38378e+04    1.64936e+04    1.46937e+03   -4.10906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17207e+03    1.41227e+05    4.76405e+05   -2.77303e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94424e+04   -2.87084e+06    5.65532e+05   -2.30531e+06    7.08715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.08177e+02    6.35750e+01    4.58836e-06


DD  step 69374999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       69375000   138750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47211e+03    2.43233e+04    1.63053e+04    1.45514e+03   -4.25254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31818e+03    1.41397e+05    4.71920e+05   -2.76983e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93771e+04   -2.86857e+06    5.66046e+05   -2.30252e+06    7.08783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07697e+02    5.07448e+01    4.68549e-06


DD  step 69379999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       69380000   138760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65094e+03    2.37297e+04    1.65447e+04    1.48987e+03   -4.25004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33108e+03    1.41225e+05    4.69882e+05   -2.76732e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94622e+04   -2.87081e+06    5.64303e+05   -2.30650e+06    7.08850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.07321e+02   -1.04757e+02    4.47418e-06


DD  step 69384999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       69385000   138770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51333e+03    2.39021e+04    1.66111e+04    1.42457e+03   -4.13864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25066e+03    1.41082e+05    4.75879e+05   -2.77237e+04   -3.53532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94013e+04   -2.87312e+06    5.63994e+05   -2.30912e+06    7.08913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09156e+02   -2.08078e+02    3.05635e+01    4.52322e-06


DD  step 69389999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       69390000   138780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52537e+03    2.38759e+04    1.65958e+04    1.45602e+03   -4.21679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25732e+03    1.41671e+05    4.73904e+05   -2.76671e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93655e+04   -2.87150e+06    5.68870e+05   -2.30263e+06    7.08978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11829e+02   -2.07230e+02   -2.24633e+01    4.64356e-06


DD  step 69394999  vol min/aver 0.685  load imb.: force  3.6%  pme mesh/force 0.566
           Step           Time
       69395000   138790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22267e+03    2.38134e+04    1.67081e+04    1.51767e+03   -4.14519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27340e+03    1.41315e+05    4.73329e+05   -2.76444e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96441e+04   -2.87049e+06    5.64620e+05   -2.30587e+06    7.09047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.06889e+02   -2.27861e+01    4.57102e-06


DD  step 69399999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       69400000   138800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75139e+03    2.40633e+04    1.64934e+04    1.45440e+03   -4.14588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30136e+03    1.40567e+05    4.68926e+05   -2.77044e+04   -3.52107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97561e+04   -2.86561e+06    5.66315e+05   -2.29930e+06    7.09108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.07788e+02   -1.66378e+01    4.68688e-06


DD  step 69404999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       69405000   138810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59425e+03    2.42962e+04    1.65790e+04    1.45700e+03   -4.20185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09102e+03    1.41220e+05    4.74584e+05   -2.77298e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96792e+04   -2.87110e+06    5.66266e+05   -2.30483e+06    7.09185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.08168e+02    2.07111e+00    4.66027e-06


DD  step 69409999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       69410000   138820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66160e+03    2.41443e+04    1.64761e+04    1.51952e+03   -4.05853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34580e+03    1.40886e+05    4.71302e+05   -2.76964e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94924e+04   -2.86789e+06    5.64607e+05   -2.30328e+06    7.09251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.07668e+02   -5.34477e+01    4.58607e-06


DD  step 69414999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       69415000   138830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28657e+03    2.39853e+04    1.64377e+04    1.45599e+03   -4.12256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30121e+03    1.41527e+05    4.71462e+05   -2.77087e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92747e+04   -2.87127e+06    5.68636e+05   -2.30263e+06    7.09312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11701e+02   -2.07853e+02   -1.41587e+01    4.59947e-06


DD  step 69419999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       69420000   138840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43672e+03    2.37948e+04    1.66503e+04    1.46812e+03   -4.17291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24712e+03    1.41494e+05    4.74765e+05   -2.77286e+04   -3.53521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97005e+04   -2.87356e+06    5.66496e+05   -2.30706e+06    7.09381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10528e+02   -2.08152e+02    2.85142e+01    4.61561e-06


DD  step 69424999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       69425000   138850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61493e+03    2.38137e+04    1.66221e+04    1.43790e+03   -4.14168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29532e+03    1.41827e+05    4.74877e+05   -2.77250e+04   -3.53157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96838e+04   -2.86927e+06    5.66541e+05   -2.30273e+06    7.09448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.08097e+02    9.82766e+01    4.60939e-06


DD  step 69429999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       69430000   138860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33663e+03    2.42240e+04    1.66210e+04    1.36534e+03   -4.30757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31492e+03    1.41299e+05    4.76066e+05   -2.77145e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95925e+04   -2.87058e+06    5.66212e+05   -2.30437e+06    7.09512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.07939e+02    1.18008e+02    4.60008e-06


DD  step 69434999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       69435000   138870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47024e+03    2.39916e+04    1.64149e+04    1.38242e+03   -4.19771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20269e+03    1.41269e+05    4.70442e+05   -2.77338e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94030e+04   -2.87266e+06    5.63441e+05   -2.30922e+06    7.09576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08853e+02   -2.08228e+02   -2.36770e+01    4.51901e-06


DD  step 69439999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       69440000   138880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37605e+03    2.37155e+04    1.66132e+04    1.43319e+03   -4.25352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34689e+03    1.41781e+05    4.72530e+05   -2.76733e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93532e+04   -2.86973e+06    5.67136e+05   -2.30260e+06    7.09641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.07322e+02    2.45830e+01    4.46951e-06


DD  step 69444999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       69445000   138890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44898e+03    2.42982e+04    1.67460e+04    1.46729e+03   -4.33519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25575e+03    1.40677e+05    4.75449e+05   -2.77565e+04   -3.53339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92461e+04   -2.87190e+06    5.67220e+05   -2.30468e+06    7.09709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.08570e+02    1.02435e+02    4.59089e-06


DD  step 69449999  vol min/aver 0.692  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       69450000   138900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52279e+03    2.41736e+04    1.65919e+04    1.44464e+03   -4.24971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28555e+03    1.40933e+05    4.76524e+05   -2.77159e+04   -3.53476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94190e+04   -2.87183e+06    5.67929e+05   -2.30390e+06    7.09775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11313e+02   -2.07961e+02    1.26948e+02    4.60351e-06


DD  step 69454999  vol min/aver 0.691  load imb.: force  3.7%  pme mesh/force 0.597
           Step           Time
       69455000   138910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41227e+03    2.42300e+04    1.65951e+04    1.53257e+03   -4.24094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29687e+03    1.41236e+05    4.74582e+05   -2.76799e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93648e+04   -2.87082e+06    5.67999e+05   -2.30283e+06    7.09842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.07421e+02    9.31701e+01    4.41920e-06

Writing checkpoint, step 69456500 at Wed Sep 13 01:01:54 2023



DD  step 69459999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       69460000   138920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68646e+03    2.39147e+04    1.62638e+04    1.36088e+03   -4.22251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21607e+03    1.40878e+05    4.71382e+05   -2.76922e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96393e+04   -2.87161e+06    5.65126e+05   -2.30648e+06    7.09907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.07606e+02   -9.69337e+01    4.67073e-06


DD  step 69464999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       69465000   138930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42091e+03    2.43759e+04    1.64206e+04    1.43183e+03   -4.19863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22384e+03    1.41026e+05    4.75108e+05   -2.76770e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96101e+04   -2.86977e+06    5.64880e+05   -2.30489e+06    7.09979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09642e+02   -2.07378e+02    7.40794e+01    4.55094e-06


DD  step 69469999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       69470000   138940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45944e+03    2.36405e+04    1.65648e+04    1.36941e+03   -4.24369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29243e+03    1.41055e+05    4.71201e+05   -2.76638e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93738e+04   -2.87288e+06    5.63874e+05   -2.30901e+06    7.10043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09090e+02   -2.07180e+02   -4.82071e+01    4.46258e-06


DD  step 69474999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       69475000   138950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65425e+03    2.42837e+04    1.66459e+04    1.26455e+03   -4.26005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33393e+03    1.40705e+05    4.72535e+05   -2.77628e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95670e+04   -2.87251e+06    5.68452e+05   -2.30405e+06    7.10110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11600e+02   -2.08664e+02    3.10843e+01    4.60161e-06


DD  step 69479999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       69480000   138960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39772e+03    2.42713e+04    1.67478e+04    1.36009e+03   -4.24153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34498e+03    1.41051e+05    4.77106e+05   -2.77235e+04   -3.53566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97142e+04   -2.87163e+06    5.66078e+05   -2.30555e+06    7.10180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.08074e+02    1.41603e+02    4.56009e-06


DD  step 69484999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       69485000   138970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45614e+03    2.38167e+04    1.66805e+04    1.41393e+03   -4.14570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30530e+03    1.41501e+05    4.71236e+05   -2.76850e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94398e+04   -2.87046e+06    5.64232e+05   -2.30623e+06    7.10248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09287e+02   -2.07497e+02   -3.32771e+01    4.59409e-06


DD  step 69489999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       69490000   138980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64303e+03    2.39791e+04    1.63936e+04    1.42826e+03   -4.16844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18790e+03    1.40794e+05    4.72880e+05   -2.77197e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96026e+04   -2.86938e+06    5.64128e+05   -2.30526e+06    7.10313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09230e+02   -2.08018e+02    2.43725e+01    4.62425e-06


DD  step 69494999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       69495000   138990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64660e+03    2.41675e+04    1.65599e+04    1.45531e+03   -4.26614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17178e+03    1.40967e+05    4.70944e+05   -2.76874e+04   -3.52621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97177e+04   -2.86854e+06    5.63947e+05   -2.30459e+06    7.10382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09130e+02   -2.07534e+02   -4.80560e+01    4.62370e-06


DD  step 69499999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       69500000   139000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50485e+03    2.36474e+04    1.66043e+04    1.40901e+03   -4.17588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25002e+03    1.41733e+05    4.73907e+05   -2.77385e+04   -3.53527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.87465e+06    5.66871e+05   -2.30778e+06    7.10445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.08299e+02    2.66725e+01    4.56922e-06


DD  step 69504999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       69505000   139010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69563e+03    2.38848e+04    1.67936e+04    1.49964e+03   -4.14916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24718e+03    1.41294e+05    4.72905e+05   -2.77504e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96202e+04   -2.87042e+06    5.65300e+05   -2.30512e+06    7.10515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.08477e+02    3.32980e+00    4.57002e-06


DD  step 69509999  vol min/aver 0.657  load imb.: force  3.4%  pme mesh/force 0.558
           Step           Time
       69510000   139020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53147e+03    2.40961e+04    1.66037e+04    1.45951e+03   -4.17674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41799e+03    1.41753e+05    4.73079e+05   -2.77096e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94489e+04   -2.86787e+06    5.66104e+05   -2.30177e+06    7.10580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.07865e+02    8.53618e+01    4.58387e-06


DD  step 69514999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       69515000   139030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49480e+03    2.44558e+04    1.65860e+04    1.48114e+03   -4.21479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23241e+03    1.41311e+05    4.76479e+05   -2.77311e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94059e+04   -2.86911e+06    5.66723e+05   -2.30238e+06    7.10649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.08189e+02    1.33835e+02    4.72632e-06


DD  step 69519999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       69520000   139040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75846e+03    2.36950e+04    1.65622e+04    1.44396e+03   -4.25461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07845e+03    1.41204e+05    4.72935e+05   -2.76819e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94796e+04   -2.87145e+06    5.66880e+05   -2.30457e+06    7.10711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.07452e+02   -8.83374e+01    4.69792e-06


DD  step 69524999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       69525000   139050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42234e+03    2.40120e+04    1.65479e+04    1.43817e+03   -4.22763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18545e+03    1.41133e+05    4.74016e+05   -2.76998e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94923e+04   -2.86901e+06    5.64720e+05   -2.30429e+06    7.10784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.07719e+02    4.12004e+01    4.58513e-06


DD  step 69529999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       69530000   139060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50356e+03    2.43818e+04    1.65957e+04    1.42994e+03   -4.15427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24148e+03    1.41214e+05    4.73990e+05   -2.76737e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94062e+04   -2.86898e+06    5.65984e+05   -2.30299e+06    7.10853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.07328e+02    1.35532e+01    4.58316e-06


DD  step 69534999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       69535000   139070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54313e+03    2.39308e+04    1.65410e+04    1.32755e+03   -4.21679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18078e+03    1.41403e+05    4.74796e+05   -2.77171e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93343e+04   -2.87307e+06    5.65682e+05   -2.30739e+06    7.10914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.07979e+02    4.43569e+01    4.59470e-06


DD  step 69539999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       69540000   139080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58214e+03    2.40377e+04    1.65914e+04    1.46930e+03   -4.16551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20729e+03    1.41036e+05    4.73395e+05   -2.77211e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95122e+04   -2.87160e+06    5.64775e+05   -2.30682e+06    7.10987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.08039e+02    2.06772e+01    4.66852e-06


DD  step 69544999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       69545000   139090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53486e+03    2.44060e+04    1.66010e+04    1.47371e+03   -4.18724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28773e+03    1.41411e+05    4.74007e+05   -2.77223e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94428e+04   -2.86951e+06    5.63586e+05   -2.30593e+06    7.11052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08932e+02   -2.08056e+02    3.22957e+01    4.51248e-06


DD  step 69549999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       69550000   139100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28466e+03    2.40182e+04    1.64986e+04    1.41204e+03   -4.17216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28797e+03    1.41394e+05    4.73211e+05   -2.77219e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91798e+04   -2.87290e+06    5.65639e+05   -2.30726e+06    7.11115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.08050e+02    2.23312e-01    4.51601e-06


DD  step 69554999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       69555000   139110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69196e+03    2.37046e+04    1.65982e+04    1.35259e+03   -4.16473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27985e+03    1.41723e+05    4.71151e+05   -2.77015e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96181e+04   -2.87148e+06    5.66353e+05   -2.30513e+06    7.11176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.07745e+02   -4.37793e+01    4.55278e-06


DD  step 69559999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       69560000   139120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51807e+03    2.39386e+04    1.68156e+04    1.44236e+03   -4.12274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17301e+03    1.41064e+05    4.72859e+05   -2.77385e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93635e+04   -2.87160e+06    5.66028e+05   -2.30557e+06    7.11248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.08300e+02   -6.35921e+00    4.69302e-06


DD  step 69564999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       69565000   139130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27455e+03    2.44889e+04    1.66183e+04    1.34909e+03   -4.20191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22907e+03    1.40738e+05    4.73330e+05   -2.77444e+04   -3.53408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96003e+04   -2.87439e+06    5.66681e+05   -2.30771e+06    7.11316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.08387e+02   -1.68138e+01    4.51395e-06


DD  step 69569999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       69570000   139140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36893e+03    2.40198e+04    1.65156e+04    1.47415e+03   -4.22218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32720e+03    1.41345e+05    4.74971e+05   -2.77216e+04   -3.53334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96466e+04   -2.87162e+06    5.66821e+05   -2.30480e+06    7.11386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.08046e+02    6.41973e+01    4.57753e-06


DD  step 69574999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.562
           Step           Time
       69575000   139150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46616e+03    2.42087e+04    1.64553e+04    1.42171e+03   -4.11332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24245e+03    1.41266e+05    4.71138e+05   -2.76320e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95237e+04   -2.86860e+06    5.63679e+05   -2.30492e+06    7.11452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08984e+02   -2.06705e+02   -1.39025e+01    4.49137e-06


DD  step 69579999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       69580000   139160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41611e+03    2.39147e+04    1.65188e+04    1.36779e+03   -4.28858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24859e+03    1.41160e+05    4.72413e+05   -2.77077e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92294e+04   -2.87347e+06    5.67006e+05   -2.30646e+06    7.11518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10807e+02   -2.07837e+02    1.46156e+01    4.62331e-06


DD  step 69584999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       69585000   139170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38029e+03    2.39823e+04    1.66296e+04    1.48690e+03   -4.09278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44789e+03    1.40829e+05    4.70290e+05   -2.76965e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95377e+04   -2.87020e+06    5.65189e+05   -2.30501e+06    7.11581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.07670e+02   -2.42182e+01    4.59664e-06

Writing checkpoint, step 69586150 at Wed Sep 13 01:16:54 2023



DD  step 69589999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       69590000   139180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51176e+03    2.40391e+04    1.66325e+04    1.52254e+03   -4.30111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21595e+03    1.41024e+05    4.72482e+05   -2.77012e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95744e+04   -2.86929e+06    5.66116e+05   -2.30317e+06    7.11647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07739e+02    1.43275e+01    4.73849e-06


DD  step 69594999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       69595000   139190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76021e+03    2.38026e+04    1.66745e+04    1.40694e+03   -4.24162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16895e+03    1.41067e+05    4.72098e+05   -2.77111e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94313e+04   -2.87083e+06    5.64963e+05   -2.30586e+06    7.11713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09688e+02   -2.07888e+02   -5.91490e+01    4.58503e-06


DD  step 69599999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       69600000   139200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67484e+03    2.37411e+04    1.66697e+04    1.44771e+03   -4.15192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13459e+03    1.41329e+05    4.73996e+05   -2.77558e+04   -3.53448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92602e+04   -2.87413e+06    5.66498e+05   -2.30763e+06    7.11785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.08559e+02    9.65536e+00    4.57571e-06


DD  step 69604999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       69605000   139210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75075e+03    2.39094e+04    1.67547e+04    1.45766e+03   -4.22907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40664e+03    1.41126e+05    4.70475e+05   -2.77025e+04   -3.52440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95685e+04   -2.86688e+06    5.65520e+05   -2.30136e+06    7.11849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.07760e+02   -7.52331e+01    4.64005e-06


DD  step 69609999  vol min/aver 0.694  load imb.: force  1.7%  pme mesh/force 0.567
           Step           Time
       69610000   139220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29297e+03    2.38979e+04    1.67480e+04    1.43894e+03   -4.21575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26291e+03    1.41349e+05    4.74259e+05   -2.77244e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93655e+04   -2.87218e+06    5.66154e+05   -2.30602e+06    7.11911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.08087e+02    6.20526e+01    4.72158e-06


DD  step 69614999  vol min/aver 0.654  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       69615000   139230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52027e+03    2.38403e+04    1.65102e+04    1.41922e+03   -4.29861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13651e+03    1.41581e+05    4.69063e+05   -2.77152e+04   -3.52349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.86797e+06    5.64705e+05   -2.30327e+06    7.11974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.07950e+02   -8.95216e+01    4.71378e-06


DD  step 69619999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       69620000   139240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31736e+03    2.41065e+04    1.67059e+04    1.36918e+03   -4.23065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36425e+03    1.41092e+05    4.74180e+05   -2.77497e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94838e+04   -2.87255e+06    5.67338e+05   -2.30521e+06    7.12046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10989e+02   -2.08467e+02    8.37238e+01    4.55522e-06


DD  step 69624999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       69625000   139250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50104e+03    2.40492e+04    1.64098e+04    1.36850e+03   -4.25784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37511e+03    1.41087e+05    4.73349e+05   -2.77645e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92437e+04   -2.87231e+06    5.64625e+05   -2.30769e+06    7.12113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.08689e+02    3.00852e+01    4.50193e-06


DD  step 69629999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       69630000   139260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70771e+03    2.38448e+04    1.63843e+04    1.40960e+03   -4.17718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26281e+03    1.41439e+05    4.73709e+05   -2.76948e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95331e+04   -2.87024e+06    5.66551e+05   -2.30369e+06    7.12184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.07644e+02    2.25609e+01    4.56936e-06


DD  step 69634999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       69635000   139270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43335e+03    2.35489e+04    1.63941e+04    1.31830e+03   -4.10917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24651e+03    1.41365e+05    4.70806e+05   -2.76972e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95483e+04   -2.87072e+06    5.64616e+05   -2.30610e+06    7.12241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09497e+02   -2.07680e+02   -4.43410e+01    4.61811e-06


DD  step 69639999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       69640000   139280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33360e+03    2.38907e+04    1.66755e+04    1.43296e+03   -4.12199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34650e+03    1.41063e+05    4.73056e+05   -2.76897e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95998e+04   -2.87274e+06    5.65773e+05   -2.30696e+06    7.12306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.07568e+02    3.34801e+01    4.67872e-06


DD  step 69644999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       69645000   139290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15110e+03    2.41516e+04    1.64364e+04    1.42163e+03   -4.17716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23381e+03    1.41161e+05    4.72411e+05   -2.77495e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94912e+04   -2.87256e+06    5.65879e+05   -2.30668e+06    7.12373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.08464e+02   -1.28985e+01    4.62211e-06


DD  step 69649999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       69650000   139300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36862e+03    2.41195e+04    1.65210e+04    1.31480e+03   -4.14811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24246e+03    1.40472e+05    4.68458e+05   -2.77526e+04   -3.52332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92894e+04   -2.86943e+06    5.65024e+05   -2.30441e+06    7.12442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.08510e+02   -9.66134e+01    4.68283e-06


DD  step 69654999  vol min/aver 0.694  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       69655000   139310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31144e+03    2.40527e+04    1.65266e+04    1.41887e+03   -4.16858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39599e+03    1.40893e+05    4.73701e+05   -2.77785e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94446e+04   -2.87090e+06    5.67107e+05   -2.30379e+06    7.12509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10863e+02   -2.08900e+02    8.90000e+01    4.65844e-06


DD  step 69659999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       69660000   139320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57732e+03    2.43132e+04    1.66834e+04    1.50228e+03   -4.26143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24390e+03    1.40482e+05    4.69769e+05   -2.77605e+04   -3.52357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93658e+04   -2.86765e+06    5.65548e+05   -2.30210e+06    7.12581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08629e+02    1.27586e+01    4.62628e-06


DD  step 69664999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       69665000   139330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33842e+03    2.40457e+04    1.66379e+04    1.44941e+03   -4.14851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21960e+03    1.41288e+05    4.70557e+05   -2.77321e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91858e+04   -2.87091e+06    5.67197e+05   -2.30371e+06    7.12646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10912e+02   -2.08203e+02   -6.39990e+01    4.56908e-06


DD  step 69669999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       69670000   139340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61691e+03    2.42224e+04    1.65537e+04    1.48871e+03   -4.11531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29336e+03    1.40671e+05    4.69088e+05   -2.76344e+04   -3.52550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93153e+04   -2.87000e+06    5.65922e+05   -2.30408e+06    7.12713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.06741e+02   -1.04771e+02    4.61864e-06


DD  step 69674999  vol min/aver 0.680  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       69675000   139350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64798e+03    2.34446e+04    1.67634e+04    1.35891e+03   -4.23576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24932e+03    1.41053e+05    4.73152e+05   -2.77202e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92898e+04   -2.87203e+06    5.66183e+05   -2.30585e+06    7.12776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.08024e+02   -1.71676e+01    4.61348e-06


DD  step 69679999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       69680000   139360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23675e+03    2.41219e+04    1.66962e+04    1.48542e+03   -4.04748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26812e+03    1.41365e+05    4.72155e+05   -2.76821e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93408e+04   -2.87064e+06    5.63631e+05   -2.30701e+06    7.12849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08957e+02   -2.07454e+02   -3.99142e+01    4.63077e-06


DD  step 69684999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       69685000   139370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50482e+03    2.39034e+04    1.68415e+04    1.40897e+03   -4.19332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25386e+03    1.40855e+05    4.71206e+05   -2.76695e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94053e+04   -2.86980e+06    5.64438e+05   -2.30537e+06    7.12911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.07266e+02   -7.48227e+01    4.61317e-06


DD  step 69689999  vol min/aver 0.678  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
       69690000   139380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49752e+03    2.35980e+04    1.66119e+04    1.38769e+03   -4.12025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40483e+03    1.41244e+05    4.71603e+05   -2.77115e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94143e+04   -2.87119e+06    5.63126e+05   -2.30806e+06    7.12983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08681e+02   -2.07894e+02    2.81861e+01    4.61893e-06


DD  step 69694999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       69695000   139390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63446e+03    2.34113e+04    1.65908e+04    1.37461e+03   -4.13932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18828e+03    1.41247e+05    4.71070e+05   -2.76929e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92894e+04   -2.87182e+06    5.62419e+05   -2.30940e+06    7.13046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08293e+02   -2.07616e+02   -5.23028e+01    4.60990e-06


DD  step 69699999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       69700000   139400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70442e+03    2.36811e+04    1.67262e+04    1.45593e+03   -4.22006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23964e+03    1.41557e+05    4.72249e+05   -2.77060e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96017e+04   -2.87250e+06    5.65622e+05   -2.30688e+06    7.13113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.07812e+02   -4.92200e+01    4.70733e-06


DD  step 69704999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       69705000   139410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66181e+03    2.39645e+04    1.66773e+04    1.38152e+03   -4.23692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27193e+03    1.40885e+05    4.71882e+05   -2.76818e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95130e+04   -2.87007e+06    5.65493e+05   -2.30458e+06    7.13181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.07449e+02   -5.67496e+01    4.83642e-06


DD  step 69709999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       69710000   139420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62160e+03    2.41559e+04    1.65842e+04    1.41210e+03   -4.16427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18679e+03    1.41177e+05    4.74583e+05   -2.77195e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94248e+04   -2.87108e+06    5.66516e+05   -2.30456e+06    7.13247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.08015e+02    3.21183e+01    4.66551e-06


DD  step 69714999  vol min/aver 0.687  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       69715000   139430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80937e+03    2.41569e+04    1.66705e+04    1.50448e+03   -4.16393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14997e+03    1.40787e+05    4.72117e+05   -2.77730e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90874e+04   -2.87044e+06    5.68131e+05   -2.30230e+06    7.13310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11424e+02   -2.08817e+02    4.30145e-02    4.61507e-06

Writing checkpoint, step 69715700 at Wed Sep 13 01:31:54 2023



DD  step 69719999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       69720000   139440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53356e+03    2.39810e+04    1.66063e+04    1.43835e+03   -4.16210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30741e+03    1.41055e+05    4.72449e+05   -2.76869e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97135e+04   -2.87004e+06    5.66588e+05   -2.30346e+06    7.13379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07525e+02   -2.27535e+01    4.74211e-06


DD  step 69724999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       69725000   139450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26310e+03    2.39692e+04    1.64686e+04    1.43925e+03   -4.11977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26108e+03    1.40962e+05    4.75390e+05   -2.76890e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95877e+04   -2.86998e+06    5.63513e+05   -2.30646e+06    7.13449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08892e+02   -2.07558e+02    6.65440e+01    4.67864e-06


DD  step 69729999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       69730000   139460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62031e+03    2.38012e+04    1.67555e+04    1.50110e+03   -4.11314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27585e+03    1.41586e+05    4.72077e+05   -2.77015e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96533e+04   -2.86827e+06    5.68424e+05   -2.29985e+06    7.13512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11584e+02   -2.07744e+02   -1.24670e+01    4.64783e-06


DD  step 69734999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       69735000   139470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78047e+03    2.43664e+04    1.64357e+04    1.44076e+03   -4.20915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24896e+03    1.40965e+05    4.70323e+05   -2.76297e+04   -3.52305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96723e+04   -2.86565e+06    5.65756e+05   -2.29990e+06    7.13582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.06671e+02   -7.49596e+01    4.75931e-06


DD  step 69739999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       69740000   139480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47851e+03    2.40852e+04    1.66654e+04    1.33197e+03   -4.30108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32033e+03    1.40844e+05    4.71876e+05   -2.76784e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92921e+04   -2.87187e+06    5.66045e+05   -2.30583e+06    7.13642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07399e+02   -6.61863e+01    4.75575e-06


DD  step 69744999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       69745000   139490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65698e+03    2.40617e+04    1.63964e+04    1.37239e+03   -4.16035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14665e+03    1.41026e+05    4.70919e+05   -2.77094e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93242e+04   -2.87281e+06    5.66638e+05   -2.30617e+06    7.13714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.07863e+02   -6.53059e+01    4.67310e-06


DD  step 69749999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       69750000   139500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44762e+03    2.41238e+04    1.65876e+04    1.46672e+03   -4.30483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35071e+03    1.41275e+05    4.70760e+05   -2.77032e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.86943e+06    5.65336e+05   -2.30409e+06    7.13781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.07770e+02   -1.39036e+01    4.62751e-06


DD  step 69754999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       69755000   139510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66245e+03    2.39330e+04    1.66301e+04    1.38756e+03   -4.24188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28292e+03    1.41046e+05    4.77259e+05   -2.77122e+04   -3.53430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94098e+04   -2.87065e+06    5.65704e+05   -2.30494e+06    7.13850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.07904e+02    6.12592e+01    4.71715e-06


DD  step 69759999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       69760000   139520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61015e+03    2.40215e+04    1.63931e+04    1.35706e+03   -4.08078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34155e+03    1.40616e+05    4.71577e+05   -2.76965e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93609e+04   -2.87197e+06    5.68604e+05   -2.30336e+06    7.13912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11683e+02   -2.07669e+02   -1.58305e+01    4.79092e-06


DD  step 69764999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       69765000   139530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38698e+03    2.37567e+04    1.66173e+04    1.40877e+03   -4.23154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35711e+03    1.41180e+05    4.69930e+05   -2.76904e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95813e+04   -2.87059e+06    5.64430e+05   -2.30616e+06    7.13979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.07578e+02   -3.52632e+01    4.56427e-06


DD  step 69769999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       69770000   139540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62733e+03    2.39027e+04    1.63953e+04    1.46263e+03   -4.19516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22350e+03    1.41527e+05    4.71170e+05   -2.76895e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96291e+04   -2.86932e+06    5.64104e+05   -2.30521e+06    7.14049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.07564e+02   -2.43841e+01    4.61048e-06


DD  step 69774999  vol min/aver 0.704  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       69775000   139550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37055e+03    2.36295e+04    1.65213e+04    1.41440e+03   -4.32633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43751e+03    1.41373e+05    4.73839e+05   -2.77398e+04   -3.53370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94000e+04   -2.87378e+06    5.65591e+05   -2.30819e+06    7.14111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.08319e+02    7.02084e+01    4.62682e-06


DD  step 69779999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       69780000   139560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41224e+03    2.42106e+04    1.65861e+04    1.44333e+03   -4.16123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20658e+03    1.40795e+05    4.73847e+05   -2.77326e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93146e+04   -2.86919e+06    5.65286e+05   -2.30390e+06    7.14180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.08210e+02    5.11044e+01    4.67903e-06


DD  step 69784999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       69785000   139570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30845e+03    2.36971e+04    1.66153e+04    1.39788e+03   -4.29695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27063e+03    1.41641e+05    4.72899e+05   -2.77277e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95005e+04   -2.87131e+06    5.64771e+05   -2.30654e+06    7.14244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.08137e+02   -5.77965e+01    4.69688e-06


DD  step 69789999  vol min/aver 0.710  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       69790000   139580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47453e+03    2.40707e+04    1.64779e+04    1.47516e+03   -4.22741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28619e+03    1.41122e+05    4.74791e+05   -2.77200e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94037e+04   -2.87004e+06    5.65309e+05   -2.30473e+06    7.14318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.08022e+02    3.62669e+01    4.66404e-06


DD  step 69794999  vol min/aver 0.687  load imb.: force  3.9%  pme mesh/force 0.576
           Step           Time
       69795000   139590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78408e+03    2.39832e+04    1.65972e+04    1.47912e+03   -4.32621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16239e+03    1.40986e+05    4.72896e+05   -2.77663e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94744e+04   -2.87124e+06    5.65976e+05   -2.30526e+06    7.14382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.08717e+02   -3.20704e+01    4.66360e-06


DD  step 69799999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       69800000   139600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43123e+03    2.36943e+04    1.65706e+04    1.35480e+03   -4.18545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17087e+03    1.41074e+05    4.70576e+05   -2.76895e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95525e+04   -2.87526e+06    5.66683e+05   -2.30858e+06    7.14446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.07565e+02   -1.17130e+02    4.74237e-06


DD  step 69804999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       69805000   139610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71463e+03    2.36190e+04    1.66131e+04    1.40151e+03   -4.25265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38750e+03    1.40871e+05    4.69450e+05   -2.76947e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94270e+04   -2.87143e+06    5.64459e+05   -2.30697e+06    7.14513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.07642e+02   -8.44628e+01    4.47688e-06


DD  step 69809999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       69810000   139620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66768e+03    2.36124e+04    1.66877e+04    1.36677e+03   -4.12550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22217e+03    1.41332e+05    4.74237e+05   -2.77589e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93679e+04   -2.87101e+06    5.65359e+05   -2.30566e+06    7.14583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.08605e+02    3.66323e+01    4.66515e-06


DD  step 69814999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       69815000   139630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73201e+03    2.37132e+04    1.67094e+04    1.50323e+03   -4.21424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24934e+03    1.41418e+05    4.71624e+05   -2.77087e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95935e+04   -2.87017e+06    5.65994e+05   -2.30417e+06    7.14649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07852e+02   -1.16814e+01    4.70644e-06


DD  step 69819999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       69820000   139640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61522e+03    2.40467e+04    1.65732e+04    1.34349e+03   -4.20756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15873e+03    1.40527e+05    4.73769e+05   -2.77246e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95060e+04   -2.87162e+06    5.68142e+05   -2.30348e+06    7.14715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11430e+02   -2.08090e+02   -4.39354e+01    4.65445e-06


DD  step 69824999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       69825000   139650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29572e+03    2.43242e+04    1.64830e+04    1.39999e+03   -4.21473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34289e+03    1.41058e+05    4.73893e+05   -2.77568e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93812e+04   -2.86940e+06    5.64815e+05   -2.30459e+06    7.14787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.08575e+02    8.87433e+01    4.63712e-06


DD  step 69829999  vol min/aver 0.679  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       69830000   139660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46741e+03    2.38299e+04    1.65973e+04    1.43649e+03   -4.21881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33392e+03    1.41292e+05    4.75848e+05   -2.77406e+04   -3.53516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96470e+04   -2.87267e+06    5.66776e+05   -2.30589e+06    7.14854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10681e+02   -2.08331e+02    7.57587e+01    4.74171e-06


DD  step 69834999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       69835000   139670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54308e+03    2.41114e+04    1.65828e+04    1.42183e+03   -4.21451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19039e+03    1.41104e+05    4.70718e+05   -2.76893e+04   -3.52474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93571e+04   -2.86762e+06    5.63616e+05   -2.30400e+06    7.14923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08949e+02   -2.07562e+02   -5.32785e+01    4.75234e-06


DD  step 69839999  vol min/aver 0.713  load imb.: force  3.8%  pme mesh/force 0.561
           Step           Time
       69840000   139680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54669e+03    2.41827e+04    1.65431e+04    1.46095e+03   -4.14472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14440e+03    1.41175e+05    4.70590e+05   -2.77090e+04   -3.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96382e+04   -2.86817e+06    5.67072e+05   -2.30110e+06    7.14985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.07857e+02    4.70361e+00    4.73887e-06


DD  step 69844999  vol min/aver 0.710  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       69845000   139690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63540e+03    2.38691e+04    1.65789e+04    1.38067e+03   -4.12560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20788e+03    1.41301e+05    4.74103e+05   -2.76813e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94918e+04   -2.86980e+06    5.66136e+05   -2.30366e+06    7.15050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.07443e+02   -2.19781e+00    4.85873e-06

Writing checkpoint, step 69845250 at Wed Sep 13 01:46:54 2023



DD  step 69849999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       69850000   139700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48842e+03    2.36806e+04    1.66310e+04    1.48886e+03   -4.19677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27669e+03    1.41108e+05    4.73968e+05   -2.77575e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93052e+04   -2.87263e+06    5.66375e+05   -2.30625e+06    7.15116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.08585e+02    2.30042e+01    4.71490e-06


DD  step 69854999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       69855000   139710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39165e+03    2.41926e+04    1.65531e+04    1.42125e+03   -4.06103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29123e+03    1.41297e+05    4.74522e+05   -2.76989e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93787e+04   -2.86709e+06    5.67563e+05   -2.29952e+06    7.15186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11113e+02   -2.07706e+02    9.05497e+01    4.77919e-06


DD  step 69859999  vol min/aver 0.704  load imb.: force  3.7%  pme mesh/force 0.568
           Step           Time
       69860000   139720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68982e+03    2.41700e+04    1.65567e+04    1.42762e+03   -4.12748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25798e+03    1.41086e+05    4.73505e+05   -2.77092e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95149e+04   -2.87054e+06    5.66173e+05   -2.30437e+06    7.15251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.07861e+02   -1.01969e+01    4.80953e-06


DD  step 69864999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       69865000   139730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54615e+03    2.42198e+04    1.66475e+04    1.43396e+03   -4.19632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31048e+03    1.40998e+05    4.71379e+05   -2.77132e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94174e+04   -2.86752e+06    5.64820e+05   -2.30270e+06    7.15322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.07920e+02    2.65097e+01    4.52736e-06


DD  step 69869999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       69870000   139740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28571e+03    2.40054e+04    1.66578e+04    1.41472e+03   -4.16179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24694e+03    1.41519e+05    4.73607e+05   -2.77936e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97523e+04   -2.86921e+06    5.67370e+05   -2.30184e+06    7.15388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11007e+02   -2.09126e+02    1.14107e+02    4.68236e-06


DD  step 69874999  vol min/aver 0.703  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       69875000   139750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67018e+03    2.38099e+04    1.64962e+04    1.45922e+03   -4.25832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12043e+03    1.41462e+05    4.73720e+05   -2.76636e+04   -3.53291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96519e+04   -2.87244e+06    5.65017e+05   -2.30742e+06    7.15452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.07177e+02   -8.11131e+01    4.67643e-06


DD  step 69879999  vol min/aver 0.693  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       69880000   139760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63109e+03    2.38833e+04    1.65721e+04    1.46352e+03   -4.21699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22051e+03    1.41517e+05    4.72132e+05   -2.77195e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95347e+04   -2.87160e+06    5.67582e+05   -2.30402e+06    7.15516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11123e+02   -2.08014e+02   -1.93143e+01    4.55848e-06


DD  step 69884999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       69885000   139770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52594e+03    2.38716e+04    1.66850e+04    1.42595e+03   -4.11663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25536e+03    1.41206e+05    4.74519e+05   -2.77508e+04   -3.53391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94537e+04   -2.87283e+06    5.67185e+05   -2.30565e+06    7.15582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.08484e+02    6.16979e+01    4.59435e-06


DD  step 69889999  vol min/aver 0.690  load imb.: force  5.3%  pme mesh/force 0.577
           Step           Time
       69890000   139780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57459e+03    2.37384e+04    1.65912e+04    1.48216e+03   -4.13623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30089e+03    1.41498e+05    4.70861e+05   -2.77134e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92790e+04   -2.87008e+06    5.64242e+05   -2.30584e+06    7.15653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09292e+02   -2.07923e+02   -1.35926e+01    4.70170e-06


DD  step 69894999  vol min/aver 0.687  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       69895000   139790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54233e+03    2.39930e+04    1.68134e+04    1.46948e+03   -4.14748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23356e+03    1.41349e+05    4.74081e+05   -2.77430e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92495e+04   -2.87257e+06    5.63043e+05   -2.30953e+06    7.15727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08635e+02   -2.08367e+02    1.63252e+01    4.70190e-06


DD  step 69899999  vol min/aver 0.690  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       69900000   139800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30463e+03    2.38138e+04    1.64675e+04    1.46270e+03   -4.23683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40515e+03    1.41762e+05    4.73838e+05   -2.76772e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96450e+04   -2.86813e+06    5.68193e+05   -2.29994e+06    7.15777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11458e+02   -2.07381e+02    7.54830e+01    4.88162e-06


DD  step 69904999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       69905000   139810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50829e+03    2.36496e+04    1.64828e+04    1.45942e+03   -4.19294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34193e+03    1.40836e+05    4.71954e+05   -2.76922e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93677e+04   -2.86998e+06    5.65379e+05   -2.30460e+06    7.15848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.07605e+02   -4.09907e+01    4.75892e-06


DD  step 69909999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       69910000   139820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26995e+03    2.39249e+04    1.65347e+04    1.37266e+03   -4.15661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28884e+03    1.41432e+05    4.71620e+05   -2.76963e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93613e+04   -2.87211e+06    5.65611e+05   -2.30650e+06    7.15918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.07667e+02   -3.66402e+01    4.64570e-06


DD  step 69914999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       69915000   139830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43192e+03    2.38748e+04    1.65077e+04    1.31851e+03   -4.22826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23022e+03    1.41088e+05    4.71787e+05   -2.77076e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94148e+04   -2.86982e+06    5.65317e+05   -2.30450e+06    7.15985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07836e+02    1.88703e+01    4.68544e-06


DD  step 69919999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       69920000   139840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24910e+03    2.39199e+04    1.64885e+04    1.46633e+03   -4.25617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51740e+03    1.41495e+05    4.72458e+05   -2.76970e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93372e+04   -2.86918e+06    5.67743e+05   -2.30143e+06    7.16053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11211e+02   -2.07678e+02    5.06456e+01    4.74130e-06


DD  step 69924999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       69925000   139850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56412e+03    2.35966e+04    1.65048e+04    1.38257e+03   -4.08809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35203e+03    1.41126e+05    4.71076e+05   -2.77182e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95368e+04   -2.87176e+06    5.64872e+05   -2.30689e+06    7.16122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.07994e+02   -2.81888e+01    4.70826e-06


DD  step 69929999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       69930000   139860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08301e+03    2.37488e+04    1.64275e+04    1.38181e+03   -4.22493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38447e+03    1.41685e+05    4.71784e+05   -2.76717e+04   -3.52509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95819e+04   -2.86691e+06    5.65552e+05   -2.30136e+06    7.16181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.07299e+02    8.16143e+01    4.73624e-06


DD  step 69934999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       69935000   139870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39861e+03    2.38540e+04    1.68757e+04    1.43029e+03   -4.28908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33703e+03    1.41118e+05    4.75403e+05   -2.77690e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93046e+04   -2.87165e+06    5.64442e+05   -2.30721e+06    7.16257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.08757e+02    9.62466e+01    4.63517e-06


DD  step 69939999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       69940000   139880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51437e+03    2.42942e+04    1.67315e+04    1.43018e+03   -4.13056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33631e+03    1.40623e+05    4.72822e+05   -2.77273e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95064e+04   -2.87058e+06    5.65369e+05   -2.30521e+06    7.16321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.08132e+02    1.13273e+01    4.68613e-06


DD  step 69944999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       69945000   139890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81267e+03    2.37625e+04    1.63796e+04    1.32387e+03   -4.18581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27691e+03    1.40692e+05    4.71286e+05   -2.77383e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95440e+04   -2.87137e+06    5.65629e+05   -2.30574e+06    7.16382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.08297e+02   -3.77312e+01    4.74894e-06


DD  step 69949999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       69950000   139900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14351e+03    2.41393e+04    1.69815e+04    1.52659e+03   -4.28596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26962e+03    1.41155e+05    4.72863e+05   -2.77644e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93097e+04   -2.87168e+06    5.67192e+05   -2.30449e+06    7.16455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10909e+02   -2.08688e+02    4.46391e+01    4.69261e-06


DD  step 69954999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       69955000   139910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36180e+03    2.40292e+04    1.64773e+04    1.38386e+03   -4.19537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13576e+03    1.40770e+05    4.72614e+05   -2.76376e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92965e+04   -2.87313e+06    5.64752e+05   -2.30838e+06    7.16521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.06788e+02   -8.95394e+01    4.76101e-06


DD  step 69959999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       69960000   139920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53595e+03    2.39071e+04    1.64755e+04    1.37215e+03   -4.12058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34815e+03    1.41447e+05    4.74717e+05   -2.77217e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94701e+04   -2.87177e+06    5.65233e+05   -2.30654e+06    7.16593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.08048e+02    7.35356e+00    4.61298e-06


DD  step 69964999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       69965000   139930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59333e+03    2.37250e+04    1.65587e+04    1.39936e+03   -4.10781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25455e+03    1.41279e+05    4.74087e+05   -2.77319e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93155e+04   -2.87263e+06    5.64965e+05   -2.30767e+06    7.16659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09688e+02   -2.08201e+02    1.64203e+01    4.62882e-06


DD  step 69969999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       69970000   139940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55840e+03    2.37108e+04    1.66735e+04    1.40385e+03   -4.00883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32405e+03    1.41408e+05    4.72534e+05   -2.76983e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94920e+04   -2.87036e+06    5.64820e+05   -2.30554e+06    7.16727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.07696e+02    9.13187e+00    4.54581e-06

Writing checkpoint, step 69974800 at Wed Sep 13 02:01:54 2023



DD  step 69974999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       69975000   139950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59941e+03    2.41345e+04    1.65123e+04    1.44708e+03   -4.29155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25003e+03    1.41005e+05    4.72603e+05   -2.77191e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97204e+04   -2.87073e+06    5.65291e+05   -2.30544e+06    7.16798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.08008e+02   -2.69136e+01    4.60372e-06


DD  step 69979999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       69980000   139960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39075e+03    2.38191e+04    1.65987e+04    1.39207e+03   -4.15597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15671e+03    1.40940e+05    4.74334e+05   -2.77354e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94101e+04   -2.87338e+06    5.65063e+05   -2.30831e+06    7.16856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.08252e+02   -8.74863e-01    4.69810e-06


DD  step 69984999  vol min/aver 0.693  load imb.: force  4.3%  pme mesh/force 0.575
           Step           Time
       69985000   139970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68307e+03    2.36520e+04    1.65485e+04    1.38740e+03   -4.17515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29194e+03    1.41004e+05    4.74788e+05   -2.77051e+04   -3.53400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93885e+04   -2.87313e+06    5.64239e+05   -2.30890e+06    7.16931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09290e+02   -2.07798e+02    3.33263e+01    4.66797e-06


DD  step 69989999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       69990000   139980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41708e+03    2.40812e+04    1.65911e+04    1.43210e+03   -4.12467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36870e+03    1.40561e+05    4.72414e+05   -2.77337e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97659e+04   -2.87066e+06    5.65877e+05   -2.30478e+06    7.16996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.08227e+02    2.81234e+01    4.73892e-06


DD  step 69994999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       69995000   139990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38016e+03    2.40104e+04    1.65992e+04    1.39505e+03   -4.14907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31302e+03    1.40804e+05    4.76192e+05   -2.77730e+04   -3.53506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96143e+04   -2.87267e+06    5.63997e+05   -2.30868e+06    7.17062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09158e+02   -2.08817e+02    1.11811e+02    4.69956e-06


DD  step 69999999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       70000000   140000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81459e+03    2.37325e+04    1.66114e+04    1.41455e+03   -4.30717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29699e+03    1.40935e+05    4.75629e+05   -2.77428e+04   -3.53392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94821e+04   -2.87205e+06    5.66075e+05   -2.30598e+06    7.17132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.08363e+02    5.44121e+01    4.67056e-06


DD  step 70004999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       70005000   140010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40326e+03    2.42900e+04    1.64390e+04    1.42921e+03   -4.15359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26978e+03    1.40963e+05    4.69083e+05   -2.76479e+04   -3.52478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96250e+04   -2.86908e+06    5.67231e+05   -2.30185e+06    7.17192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.06942e+02   -1.01260e+02    4.93753e-06


DD  step 70009999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       70010000   140020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67094e+03    2.40026e+04    1.64219e+04    1.48284e+03   -4.22072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21471e+03    1.41084e+05    4.77526e+05   -2.77757e+04   -3.53748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95190e+04   -2.87355e+06    5.64119e+05   -2.30943e+06    7.17262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.08857e+02    1.00211e+02    4.66067e-06


DD  step 70014999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       70015000   140030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62782e+03    2.38013e+04    1.65001e+04    1.44683e+03   -4.18698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31768e+03    1.40932e+05    4.71749e+05   -2.76774e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93994e+04   -2.87091e+06    5.64512e+05   -2.30639e+06    7.17322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.07383e+02   -4.63999e+01    4.73032e-06


DD  step 70019999  vol min/aver 0.692  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
       70020000   140040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76315e+03    2.39185e+04    1.66513e+04    1.49860e+03   -4.37719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15010e+03    1.41057e+05    4.70441e+05   -2.77324e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95354e+04   -2.87146e+06    5.65636e+05   -2.30583e+06    7.17389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.08207e+02   -9.33498e+01    4.68612e-06


DD  step 70024999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       70025000   140050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86558e+03    2.36365e+04    1.64636e+04    1.40906e+03   -4.06528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20233e+03    1.41043e+05    4.70456e+05   -2.76916e+04   -3.52455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97194e+04   -2.86751e+06    5.66371e+05   -2.30114e+06    7.17457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.07596e+02   -3.35580e+01    4.58565e-06


DD  step 70029999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       70030000   140060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53480e+03    2.40236e+04    1.68152e+04    1.39307e+03   -4.23744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37302e+03    1.41310e+05    4.73666e+05   -2.77434e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95792e+04   -2.86851e+06    5.67136e+05   -2.30137e+06    7.17522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.08373e+02    5.53204e+01    4.77784e-06


DD  step 70034999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       70035000   140070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28809e+03    2.39472e+04    1.62971e+04    1.38530e+03   -4.30198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27648e+03    1.41650e+05    4.72556e+05   -2.76911e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94869e+04   -2.86950e+06    5.64186e+05   -2.30531e+06    7.17586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09262e+02   -2.07588e+02    5.49721e+00    4.62963e-06


DD  step 70039999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       70040000   140080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76754e+03    2.39509e+04    1.65048e+04    1.39925e+03   -4.20240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25125e+03    1.41022e+05    4.71937e+05   -2.77179e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94336e+04   -2.87156e+06    5.65712e+05   -2.30585e+06    7.17658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07990e+02   -2.83589e+01    4.52077e-06


DD  step 70044999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       70045000   140090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66071e+03    2.41845e+04    1.64823e+04    1.41052e+03   -4.21733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17424e+03    1.40893e+05    4.72083e+05   -2.77561e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94190e+04   -2.87115e+06    5.63174e+05   -2.30798e+06    7.17723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08707e+02   -2.08563e+02   -1.93293e+01    4.68853e-06


DD  step 70049999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       70050000   140100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34476e+03    2.42165e+04    1.64618e+04    1.34201e+03   -4.21702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24267e+03    1.41596e+05    4.73089e+05   -2.77901e+04   -3.53334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95546e+04   -2.87350e+06    5.64082e+05   -2.30942e+06    7.17787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.09074e+02    4.55900e+01    4.68138e-06


DD  step 70054999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       70055000   140110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43588e+03    2.39486e+04    1.65560e+04    1.41621e+03   -4.29164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31074e+03    1.41413e+05    4.70562e+05   -2.77479e+04   -3.52504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94141e+04   -2.86802e+06    5.66542e+05   -2.30148e+06    7.17854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.08441e+02    6.49472e+00    4.69426e-06


DD  step 70059999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       70060000   140120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40242e+03    2.39643e+04    1.66666e+04    1.42802e+03   -4.31617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30134e+03    1.41646e+05    4.73491e+05   -2.76985e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.87029e+06    5.65638e+05   -2.30465e+06    7.17921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.07699e+02    4.03365e+01    4.78161e-06


DD  step 70064999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       70065000   140130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33013e+03    2.40234e+04    1.64928e+04    1.38707e+03   -4.12764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22052e+03    1.41421e+05    4.75195e+05   -2.77216e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97330e+04   -2.86927e+06    5.66151e+05   -2.30311e+06    7.17988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.08046e+02    1.41866e+02    4.65984e-06


DD  step 70069999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       70070000   140140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46195e+03    2.38605e+04    1.64579e+04    1.38206e+03   -4.19199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43773e+03    1.40932e+05    4.71053e+05   -2.77581e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96416e+04   -2.86924e+06    5.63795e+05   -2.30545e+06    7.18055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09047e+02   -2.08593e+02   -6.03148e+00    4.68185e-06


DD  step 70074999  vol min/aver 0.705  load imb.: force  3.5%  pme mesh/force 0.562
           Step           Time
       70075000   140150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63007e+03    2.37062e+04    1.65979e+04    1.35358e+03   -4.15504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36235e+03    1.41177e+05    4.72845e+05   -2.77230e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93387e+04   -2.87128e+06    5.66498e+05   -2.30478e+06    7.18125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.08067e+02   -2.13753e+00    4.72532e-06


DD  step 70079999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       70080000   140160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56685e+03    2.39983e+04    1.67204e+04    1.41235e+03   -4.26725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36165e+03    1.40930e+05    4.72256e+05   -2.77424e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96965e+04   -2.86916e+06    5.65920e+05   -2.30324e+06    7.18192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.08357e+02    4.22478e+01    4.77152e-06


DD  step 70084999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       70085000   140170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48676e+03    2.41401e+04    1.67729e+04    1.48356e+03   -4.23085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34918e+03    1.40381e+05    4.72256e+05   -2.77286e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95578e+04   -2.87010e+06    5.67070e+05   -2.30303e+06    7.18257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.08150e+02    3.38232e+01    4.58527e-06


DD  step 70089999  vol min/aver 0.708  load imb.: force  4.9%  pme mesh/force 0.576
           Step           Time
       70090000   140180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65314e+03    2.42244e+04    1.66192e+04    1.40179e+03   -4.32916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16829e+03    1.40302e+05    4.74550e+05   -2.78001e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87359e+06    5.67050e+05   -2.30654e+06    7.18326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10831e+02   -2.09225e+02    2.71537e+01    4.67081e-06


DD  step 70094999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       70095000   140190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62517e+03    2.37030e+04    1.67320e+04    1.45274e+03   -4.19059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18927e+03    1.41235e+05    4.74065e+05   -2.77249e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95404e+04   -2.87133e+06    5.64299e+05   -2.30703e+06    7.18395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.08095e+02   -1.25331e+01    4.77390e-06


DD  step 70099999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       70100000   140200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39542e+03    2.40488e+04    1.65596e+04    1.46464e+03   -4.22536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18353e+03    1.40824e+05    4.72733e+05   -2.77154e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95489e+04   -2.87014e+06    5.66976e+05   -2.30317e+06    7.18459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.07954e+02    2.17674e+01    4.89416e-06

Writing checkpoint, step 70104250 at Wed Sep 13 02:16:54 2023



DD  step 70104999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       70105000   140210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73627e+03    2.40875e+04    1.66547e+04    1.40313e+03   -4.18125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30443e+03    1.40852e+05    4.73877e+05   -2.77385e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94219e+04   -2.87105e+06    5.68681e+05   -2.30236e+06    7.18533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11725e+02   -2.08299e+02    3.21033e+01    4.72979e-06


DD  step 70109999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       70110000   140220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58038e+03    2.42428e+04    1.64603e+04    1.41802e+03   -4.19314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17164e+03    1.40433e+05    4.73201e+05   -2.76718e+04   -3.52746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93459e+04   -2.86847e+06    5.65994e+05   -2.30248e+06    7.18600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.07300e+02    2.60852e+01    4.69232e-06


DD  step 70114999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.573
           Step           Time
       70115000   140230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77794e+03    2.40499e+04    1.67036e+04    1.46503e+03   -4.19674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11367e+03    1.40401e+05    4.72583e+05   -2.76334e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95585e+04   -2.86887e+06    5.65898e+05   -2.30297e+06    7.18670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.06725e+02   -5.53261e+01    4.87455e-06


DD  step 70119999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       70120000   140240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47941e+03    2.39475e+04    1.66289e+04    1.41172e+03   -4.14717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24058e+03    1.40295e+05    4.72026e+05   -2.77197e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93477e+04   -2.87048e+06    5.65260e+05   -2.30522e+06    7.18730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.08017e+02   -3.52136e+01    4.71840e-06


DD  step 70124999  vol min/aver 0.724  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       70125000   140250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57621e+03    2.38987e+04    1.67339e+04    1.43096e+03   -4.18942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28882e+03    1.40610e+05    4.72684e+05   -2.77506e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94171e+04   -2.87218e+06    5.64047e+05   -2.30813e+06    7.18802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09186e+02   -2.08481e+02    9.44928e+00    4.73697e-06


DD  step 70129999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       70130000   140260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47526e+03    2.38586e+04    1.65284e+04    1.35550e+03   -4.16597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27554e+03    1.40927e+05    4.70227e+05   -2.77100e+04   -3.52543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93885e+04   -2.86927e+06    5.63062e+05   -2.30620e+06    7.18865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08645e+02   -2.07872e+02   -7.50216e+01    4.62067e-06


DD  step 70134999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       70135000   140270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61157e+03    2.40155e+04    1.66162e+04    1.46453e+03   -4.11531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29576e+03    1.40663e+05    4.69872e+05   -2.76657e+04   -3.52501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96470e+04   -2.86861e+06    5.65261e+05   -2.30335e+06    7.18929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.07209e+02   -3.45948e+01    4.65901e-06


DD  step 70139999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       70140000   140280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59903e+03    2.41925e+04    1.65328e+04    1.47194e+03   -4.19011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22811e+03    1.40817e+05    4.74335e+05   -2.76860e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94835e+04   -2.86953e+06    5.66748e+05   -2.30278e+06    7.18998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.07512e+02    2.25681e+01    4.79348e-06


DD  step 70144999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       70145000   140290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43509e+03    2.40215e+04    1.64835e+04    1.48119e+03   -4.24610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27886e+03    1.40490e+05    4.70861e+05   -2.77256e+04   -3.52674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95066e+04   -2.87015e+06    5.66431e+05   -2.30372e+06    7.19059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.08106e+02   -8.28638e+00    4.65613e-06


DD  step 70149999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       70150000   140300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62337e+03    2.36917e+04    1.66328e+04    1.50630e+03   -4.06642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22258e+03    1.41138e+05    4.71560e+05   -2.77121e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93849e+04   -2.86931e+06    5.64185e+05   -2.30513e+06    7.19136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09261e+02   -2.07904e+02   -3.80634e+01    4.55200e-06


DD  step 70154999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       70155000   140310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45116e+03    2.35622e+04    1.64430e+04    1.43156e+03   -4.13904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32765e+03    1.41026e+05    4.76190e+05   -2.77626e+04   -3.53749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93420e+04   -2.87562e+06    5.65380e+05   -2.31024e+06    7.19198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.08660e+02    7.66061e+01    4.62074e-06


DD  step 70159999  vol min/aver 0.704  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       70160000   140320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79052e+03    2.41328e+04    1.67760e+04    1.44660e+03   -4.33447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16826e+03    1.40534e+05    4.69359e+05   -2.76879e+04   -3.52669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95269e+04   -2.87098e+06    5.66313e+05   -2.30467e+06    7.19267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.07541e+02   -9.36755e+01    4.68350e-06


DD  step 70164999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       70165000   140330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63360e+03    2.39299e+04    1.67571e+04    1.46376e+03   -4.07714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25453e+03    1.40959e+05    4.72848e+05   -2.77195e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92970e+04   -2.87029e+06    5.66201e+05   -2.30409e+06    7.19328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.08014e+02   -1.77701e+01    4.78256e-06


DD  step 70169999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       70170000   140340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29995e+03    2.40406e+04    1.65165e+04    1.50903e+03   -4.23056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32508e+03    1.41135e+05    4.72611e+05   -2.76799e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94791e+04   -2.86779e+06    5.65178e+05   -2.30261e+06    7.19395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.07421e+02    1.21908e+01    4.67010e-06


DD  step 70174999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       70175000   140350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80932e+03    2.35797e+04    1.68056e+04    1.50214e+03   -4.24492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33351e+03    1.41156e+05    4.71878e+05   -2.76952e+04   -3.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.86710e+06    5.66916e+05   -2.30018e+06    7.19458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.07651e+02    2.55171e+01    4.75734e-06


DD  step 70179999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       70180000   140360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55815e+03    2.40724e+04    1.67904e+04    1.38415e+03   -4.26679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19092e+03    1.40370e+05    4.71930e+05   -2.77143e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93159e+04   -2.87188e+06    5.65510e+05   -2.30637e+06    7.19524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.07936e+02   -3.78324e+01    4.70813e-06


DD  step 70184999  vol min/aver 0.700  load imb.: force  3.8%  pme mesh/force 0.579
           Step           Time
       70185000   140370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92119e+03    2.39070e+04    1.66894e+04    1.45173e+03   -4.26035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26834e+03    1.40735e+05    4.74433e+05   -2.76909e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95405e+04   -2.86983e+06    5.66549e+05   -2.30329e+06    7.19596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.07585e+02    3.06134e+01    4.63515e-06


DD  step 70189999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.577
           Step           Time
       70190000   140380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27989e+03    2.43143e+04    1.64301e+04    1.38003e+03   -4.31756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17042e+03    1.41031e+05    4.73229e+05   -2.76913e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93192e+04   -2.87134e+06    5.63696e+05   -2.30764e+06    7.19666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.07592e+02   -1.76115e+01    4.79472e-06


DD  step 70194999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       70195000   140390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17138e+03    2.43618e+04    1.65588e+04    1.46835e+03   -4.15692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29460e+03    1.40979e+05    4.77118e+05   -2.77161e+04   -3.53524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95740e+04   -2.87158e+06    5.63548e+05   -2.30803e+06    7.19739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08912e+02   -2.07963e+02    1.43865e+02    4.95707e-06


DD  step 70199999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       70200000   140400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56442e+03    2.40163e+04    1.65337e+04    1.52112e+03   -4.17689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29214e+03    1.41152e+05    4.73802e+05   -2.76844e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92187e+04   -2.87165e+06    5.65654e+05   -2.30600e+06    7.19799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.07489e+02    4.19664e+01    4.82912e-06


DD  step 70204999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       70205000   140410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62409e+03    2.39261e+04    1.66461e+04    1.51416e+03   -4.30782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29406e+03    1.41614e+05    4.72577e+05   -2.77494e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93046e+04   -2.87074e+06    5.65905e+05   -2.30483e+06    7.19865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08463e+02    2.43000e+01    4.66604e-06


DD  step 70209999  vol min/aver 0.697  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       70210000   140420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76084e+03    2.35529e+04    1.65465e+04    1.50989e+03   -4.19808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22119e+03    1.41286e+05    4.75521e+05   -2.76875e+04   -3.53362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93514e+04   -2.87175e+06    5.65249e+05   -2.30650e+06    7.19933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.07534e+02    4.11810e+01    4.76914e-06


DD  step 70214999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       70215000   140430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46256e+03    2.40811e+04    1.66587e+04    1.42155e+03   -4.14240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30886e+03    1.40901e+05    4.73779e+05   -2.77116e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93980e+04   -2.87231e+06    5.65979e+05   -2.30633e+06    7.19998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.07895e+02    4.01420e+01    4.74362e-06


DD  step 70219999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       70220000   140440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51526e+03    2.39022e+04    1.65305e+04    1.43417e+03   -4.30596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29065e+03    1.41116e+05    4.70510e+05   -2.76682e+04   -3.52513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93782e+04   -2.86843e+06    5.63978e+05   -2.30445e+06    7.20070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.07246e+02   -1.01553e+01    4.76170e-06


DD  step 70224999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       70225000   140450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62492e+03    2.37747e+04    1.65530e+04    1.44638e+03   -4.19868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28494e+03    1.41678e+05    4.71531e+05   -2.76773e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95339e+04   -2.86735e+06    5.64131e+05   -2.30322e+06    7.20132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09231e+02   -2.07382e+02   -3.56680e+01    4.87926e-06


DD  step 70229999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       70230000   140460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56019e+03    2.42236e+04    1.66212e+04    1.31649e+03   -4.16719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30800e+03    1.41025e+05    4.72455e+05   -2.77301e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95296e+04   -2.86985e+06    5.65569e+05   -2.30428e+06    7.20200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.08173e+02    1.17976e+01    4.83110e-06

Writing checkpoint, step 70233850 at Wed Sep 13 02:31:54 2023



DD  step 70234999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       70235000   140470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50782e+03    2.39002e+04    1.66220e+04    1.50851e+03   -4.31124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37637e+03    1.41439e+05    4.75364e+05   -2.77027e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95405e+04   -2.87018e+06    5.67314e+05   -2.30286e+06    7.20264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10976e+02   -2.07762e+02    9.42544e+01    4.72346e-06


DD  step 70239999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       70240000   140480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43167e+03    2.42179e+04    1.65120e+04    1.41121e+03   -4.23060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29939e+03    1.41527e+05    4.73561e+05   -2.77129e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95091e+04   -2.87031e+06    5.64755e+05   -2.30556e+06    7.20339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.07916e+02    4.93488e+01    4.72373e-06


DD  step 70244999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       70245000   140490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34120e+03    2.36716e+04    1.63408e+04    1.49164e+03   -4.13596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28782e+03    1.42041e+05    4.72020e+05   -2.76840e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94921e+04   -2.86972e+06    5.65624e+05   -2.30410e+06    7.20397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.07482e+02   -5.47896e+00    4.95450e-06


DD  step 70249999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       70250000   140500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10321e+03    2.38889e+04    1.66143e+04    1.37672e+03   -4.17229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35075e+03    1.42139e+05    4.74892e+05   -2.77110e+04   -3.53542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93901e+04   -2.87355e+06    5.63350e+05   -2.31020e+06    7.20468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08803e+02   -2.07886e+02    6.67020e+01    4.81679e-06


DD  step 70254999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       70255000   140510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43970e+03    2.41132e+04    1.64465e+04    1.42503e+03   -4.05445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09689e+03    1.41889e+05    4.69438e+05   -2.77128e+04   -3.52403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93936e+04   -2.86755e+06    5.65650e+05   -2.30190e+06    7.20532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.07913e+02   -7.05451e+01    4.98864e-06


DD  step 70259999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       70260000   140520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36836e+03    2.40630e+04    1.67024e+04    1.55200e+03   -4.26082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13533e+03    1.41646e+05    4.73627e+05   -2.76788e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95201e+04   -2.86853e+06    5.66083e+05   -2.30245e+06    7.20603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.07405e+02    1.39352e+01    4.76864e-06


DD  step 70264999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       70265000   140530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62626e+03    2.38296e+04    1.68812e+04    1.48486e+03   -4.30650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30713e+03    1.41668e+05    4.72805e+05   -2.76952e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94477e+04   -2.86654e+06    5.67497e+05   -2.29904e+06    7.20668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11077e+02   -2.07651e+02    7.16613e+01    4.69540e-06


DD  step 70269999  vol min/aver 0.717  load imb.: force  4.3%  pme mesh/force 0.573
           Step           Time
       70270000   140540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55576e+03    2.36254e+04    1.65169e+04    1.46543e+03   -4.15010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16861e+03    1.41419e+05    4.77690e+05   -2.77216e+04   -3.53827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94962e+04   -2.87420e+06    5.65572e+05   -2.30863e+06    7.20732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.08046e+02    6.81157e+01    4.72179e-06


DD  step 70274999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       70275000   140550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50313e+03    2.38197e+04    1.66630e+04    1.38418e+03   -4.21438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37767e+03    1.41685e+05    4.70026e+05   -2.76606e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96469e+04   -2.86910e+06    5.65727e+05   -2.30337e+06    7.20798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.07133e+02   -5.99987e+01    4.81605e-06


DD  step 70279999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       70280000   140560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57947e+03    2.43567e+04    1.64629e+04    1.35862e+03   -4.23141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28559e+03    1.41840e+05    4.72410e+05   -2.77091e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94512e+04   -2.87010e+06    5.66269e+05   -2.30383e+06    7.20870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.07859e+02    4.28926e+01    4.71560e-06


DD  step 70284999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       70285000   140570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41869e+03    2.39454e+04    1.66598e+04    1.44917e+03   -4.16709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30193e+03    1.41988e+05    4.72537e+05   -2.77469e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94339e+04   -2.86984e+06    5.65105e+05   -2.30473e+06    7.20935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.08425e+02    1.65651e+01    4.69461e-06


DD  step 70289999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       70290000   140580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20460e+03    2.43456e+04    1.64969e+04    1.34398e+03   -4.15063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22806e+03    1.41690e+05    4.75074e+05   -2.76777e+04   -3.53335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93851e+04   -2.87141e+06    5.65576e+05   -2.30583e+06    7.21002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.07389e+02    2.05855e+01    4.77000e-06


DD  step 70294999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       70295000   140590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57793e+03    2.40008e+04    1.65946e+04    1.46772e+03   -4.15951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25764e+03    1.41730e+05    4.69786e+05   -2.77133e+04   -3.52369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95231e+04   -2.86663e+06    5.64428e+05   -2.30220e+06    7.21070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07921e+02   -3.54034e+01    4.79770e-06


DD  step 70299999  vol min/aver 0.684  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       70300000   140600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39440e+03    2.36418e+04    1.66639e+04    1.37302e+03   -4.25542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16704e+03    1.41126e+05    4.69298e+05   -2.77252e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92986e+04   -2.87254e+06    5.63602e+05   -2.30893e+06    7.21133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08941e+02   -2.08099e+02   -8.79014e+01    4.71914e-06


DD  step 70304999  vol min/aver 0.704  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       70305000   140610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67015e+03    2.40963e+04    1.66203e+04    1.40881e+03   -4.19370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30500e+03    1.41423e+05    4.70506e+05   -2.76461e+04   -3.52691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97765e+04   -2.86894e+06    5.66502e+05   -2.30244e+06    7.21201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.06916e+02   -7.76665e+01    4.91036e-06


DD  step 70309999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       70310000   140620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66135e+03    2.36174e+04    1.64897e+04    1.49867e+03   -4.20165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25868e+03    1.41662e+05    4.70599e+05   -2.76680e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94945e+04   -2.86839e+06    5.65135e+05   -2.30325e+06    7.21262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.07243e+02   -4.92563e+01    4.84822e-06


DD  step 70314999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       70315000   140630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29918e+03    2.38536e+04    1.66200e+04    1.38039e+03   -4.20291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39382e+03    1.41140e+05    4.71911e+05   -2.77152e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95013e+04   -2.86861e+06    5.65909e+05   -2.30270e+06    7.21330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.07950e+02    4.05757e+01    4.88637e-06


DD  step 70319999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       70320000   140640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58688e+03    2.40317e+04    1.65226e+04    1.47657e+03   -4.30010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26961e+03    1.41128e+05    4.72992e+05   -2.77132e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94563e+04   -2.87167e+06    5.67071e+05   -2.30460e+06    7.21398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.07920e+02    7.41026e+00    4.83681e-06


DD  step 70324999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       70325000   140650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28296e+03    2.36331e+04    1.64742e+04    1.36692e+03   -4.25723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27454e+03    1.41970e+05    4.72203e+05   -2.76639e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94343e+04   -2.87371e+06    5.64213e+05   -2.30949e+06    7.21472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.07181e+02   -2.32058e+01    4.83663e-06


DD  step 70329999  vol min/aver 0.704  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       70330000   140660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36308e+03    2.44678e+04    1.65347e+04    1.45118e+03   -4.19967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23248e+03    1.40874e+05    4.74530e+05   -2.77593e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96077e+04   -2.86976e+06    5.68045e+05   -2.30172e+06    7.21538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11377e+02   -2.08611e+02    8.93296e+01    4.87222e-06


DD  step 70334999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       70335000   140670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42368e+03    2.37928e+04    1.66114e+04    1.47270e+03   -4.27257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30733e+03    1.41189e+05    4.72450e+05   -2.76927e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93909e+04   -2.86940e+06    5.65924e+05   -2.30348e+06    7.21606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.07613e+02    2.21918e+00    4.76306e-06


DD  step 70339999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       70340000   140680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32911e+03    2.36540e+04    1.64386e+04    1.40326e+03   -4.22966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35092e+03    1.41193e+05    4.70145e+05   -2.76678e+04   -3.52668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95061e+04   -2.87055e+06    5.63164e+05   -2.30739e+06    7.21674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08701e+02   -2.07240e+02   -6.13473e+01    4.75335e-06


DD  step 70344999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       70345000   140690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64746e+03    2.36618e+04    1.65920e+04    1.52720e+03   -4.25152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26719e+03    1.41321e+05    4.70025e+05   -2.77368e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95306e+04   -2.87061e+06    5.63237e+05   -2.30738e+06    7.21746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08741e+02   -2.08275e+02   -8.36334e+01    4.83086e-06


DD  step 70349999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       70350000   140700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38107e+03    2.37343e+04    1.64677e+04    1.32835e+03   -4.24188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33290e+03    1.40970e+05    4.70183e+05   -2.76872e+04   -3.52676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95559e+04   -2.87074e+06    5.66713e+05   -2.30403e+06    7.21805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.07530e+02   -6.05721e+01    4.79619e-06


DD  step 70354999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       70355000   140710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72957e+03    2.37450e+04    1.64159e+04    1.46955e+03   -4.14923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25587e+03    1.41425e+05    4.71171e+05   -2.77240e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93904e+04   -2.87035e+06    5.66298e+05   -2.30405e+06    7.21876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.08082e+02   -4.46486e+01    4.73126e-06


DD  step 70359999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       70360000   140720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25001e+03    2.39909e+04    1.66031e+04    1.38461e+03   -4.26180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30111e+03    1.41261e+05    4.70931e+05   -2.77427e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95298e+04   -2.86945e+06    5.67270e+05   -2.30218e+06    7.21939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.08363e+02    2.78568e+01    4.80312e-06

Writing checkpoint, step 70363450 at Wed Sep 13 02:46:54 2023



DD  step 70364999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.570
           Step           Time
       70365000   140730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46204e+03    2.40964e+04    1.65755e+04    1.38991e+03   -4.14052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32007e+03    1.40862e+05    4.71156e+05   -2.77008e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93682e+04   -2.87000e+06    5.65439e+05   -2.30456e+06    7.22012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.07733e+02   -1.88693e+01    4.74286e-06


DD  step 70369999  vol min/aver 0.705  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       70370000   140740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56767e+03    2.41500e+04    1.64793e+04    1.44226e+03   -4.10334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31390e+03    1.41233e+05    4.70397e+05   -2.77193e+04   -3.52318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96012e+04   -2.86582e+06    5.68226e+05   -2.29759e+06    7.22078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11476e+02   -2.08012e+02    5.55082e+01    4.71515e-06


DD  step 70374999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       70375000   140750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71366e+03    2.36247e+04    1.64324e+04    1.47389e+03   -4.12456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22392e+03    1.40942e+05    4.74978e+05   -2.77644e+04   -3.53486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91866e+04   -2.87418e+06    5.65632e+05   -2.30854e+06    7.22149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.08688e+02    5.99817e+01    4.72238e-06


DD  step 70379999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       70380000   140760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64651e+03    2.35150e+04    1.65402e+04    1.43863e+03   -4.14462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25267e+03    1.41119e+05    4.69718e+05   -2.76641e+04   -3.52491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95295e+04   -2.86896e+06    5.65595e+05   -2.30337e+06    7.22212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.07184e+02   -8.30297e+01    4.74162e-06


DD  step 70384999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       70385000   140770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27711e+03    2.40350e+04    1.65163e+04    1.29183e+03   -4.28307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18601e+03    1.41160e+05    4.71373e+05   -2.77099e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94266e+04   -2.87103e+06    5.65215e+05   -2.30582e+06    7.22280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.07871e+02   -5.51055e+01    4.75610e-06


DD  step 70389999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       70390000   140780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60043e+03    2.40544e+04    1.62351e+04    1.33219e+03   -4.21791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22935e+03    1.40657e+05    4.71542e+05   -2.77556e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94959e+04   -2.87181e+06    5.65672e+05   -2.30614e+06    7.22352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.08556e+02   -3.07295e+01    4.90075e-06


DD  step 70394999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       70395000   140790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46687e+03    2.39926e+04    1.65772e+04    1.41733e+03   -4.18786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40893e+03    1.40872e+05    4.71333e+05   -2.76974e+04   -3.52610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96369e+04   -2.86828e+06    5.64871e+05   -2.30341e+06    7.22420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.07683e+02   -1.14982e+01    4.89810e-06


DD  step 70399999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       70400000   140800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76194e+03    2.39551e+04    1.66077e+04    1.41647e+03   -4.38002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31372e+03    1.40614e+05    4.72684e+05   -2.77542e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95963e+04   -2.87189e+06    5.66429e+05   -2.30546e+06    7.22490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.08535e+02    1.26163e+00    4.65987e-06


DD  step 70404999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       70405000   140810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62033e+03    2.40513e+04    1.63797e+04    1.33416e+03   -4.13521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20773e+03    1.40595e+05    4.73249e+05   -2.77417e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95359e+04   -2.86969e+06    5.65674e+05   -2.30402e+06    7.22553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.08347e+02    3.76156e+01    4.91385e-06


DD  step 70409999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       70410000   140820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23063e+03    2.38835e+04    1.68305e+04    1.45381e+03   -4.19407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41086e+03    1.40900e+05    4.71132e+05   -2.76907e+04   -3.52318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95932e+04   -2.86563e+06    5.66094e+05   -2.29954e+06    7.22620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.07582e+02    3.85811e+01    4.80787e-06


DD  step 70414999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       70415000   140830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78284e+03    2.42858e+04    1.64418e+04    1.36151e+03   -4.19102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16277e+03    1.40294e+05    4.68440e+05   -2.76910e+04   -3.52335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92422e+04   -2.86922e+06    5.67736e+05   -2.30149e+06    7.22686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11207e+02   -2.07588e+02   -1.27343e+02    4.84317e-06


DD  step 70419999  vol min/aver 0.650  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       70420000   140840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54518e+03    2.39819e+04    1.64517e+04    1.55703e+03   -4.17979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21466e+03    1.40473e+05    4.73676e+05   -2.76921e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.86979e+06    5.65514e+05   -2.30428e+06    7.22753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.07604e+02    1.47424e+01    4.75691e-06


DD  step 70424999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       70425000   140850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30686e+03    2.40463e+04    1.64639e+04    1.34979e+03   -4.27108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22339e+03    1.40886e+05    4.71328e+05   -2.77074e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96472e+04   -2.87260e+06    5.65525e+05   -2.30708e+06    7.22827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.07834e+02   -2.15681e+01    4.75397e-06


DD  step 70429999  vol min/aver 0.663  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       70430000   140860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61057e+03    2.36089e+04    1.65667e+04    1.37987e+03   -4.07485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22540e+03    1.41042e+05    4.71535e+05   -2.77276e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93152e+04   -2.87360e+06    5.64088e+05   -2.30951e+06    7.22885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09208e+02   -2.08136e+02   -3.71752e+01    4.93764e-06


DD  step 70434999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       70435000   140870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41836e+03    2.43380e+04    1.66128e+04    1.43304e+03   -4.09684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14049e+03    1.40761e+05    4.68942e+05   -2.76938e+04   -3.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95136e+04   -2.86862e+06    5.64025e+05   -2.30459e+06    7.22958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09173e+02   -2.07629e+02   -1.04368e+02    4.79167e-06


DD  step 70439999  vol min/aver 0.651  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       70440000   140880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56604e+03    2.38604e+04    1.63604e+04    1.30312e+03   -4.18842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12305e+03    1.40665e+05    4.72672e+05   -2.76437e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96188e+04   -2.87031e+06    5.64668e+05   -2.30564e+06    7.23022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.06879e+02   -6.79863e+01    4.69610e-06


DD  step 70444999  vol min/aver 0.642  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       70445000   140890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47616e+03    2.44096e+04    1.66660e+04    1.53812e+03   -4.24773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33545e+03    1.40548e+05    4.74165e+05   -2.76942e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93798e+04   -2.86716e+06    5.66868e+05   -2.30029e+06    7.23087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.07635e+02    5.49811e+01    4.74297e-06


DD  step 70449999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       70450000   140900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69279e+03    2.43403e+04    1.64282e+04    1.49201e+03   -4.21745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23523e+03    1.40814e+05    4.72541e+05   -2.76695e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94324e+04   -2.87069e+06    5.65478e+05   -2.30521e+06    7.23156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.07265e+02   -4.80736e+01    4.76946e-06


DD  step 70454999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       70455000   140910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15710e+03    2.38882e+04    1.63686e+04    1.45031e+03   -4.10225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23929e+03    1.40410e+05    4.72646e+05   -2.77351e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94398e+04   -2.87062e+06    5.65265e+05   -2.30536e+06    7.23218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.08249e+02    5.41090e+01    4.87928e-06


DD  step 70459999  vol min/aver 0.638  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       70460000   140920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50969e+03    2.39856e+04    1.64370e+04    1.42447e+03   -4.25311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46826e+03    1.40485e+05    4.76012e+05   -2.76849e+04   -3.53428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95214e+04   -2.87237e+06    5.67002e+05   -2.30537e+06    7.23287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.07496e+02    1.07686e+02    4.84206e-06


DD  step 70464999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       70465000   140930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75389e+03    2.36976e+04    1.64314e+04    1.42065e+03   -4.20263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31042e+03    1.40746e+05    4.72130e+05   -2.77503e+04   -3.52688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94543e+04   -2.86889e+06    5.66201e+05   -2.30269e+06    7.23350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.08477e+02    2.62992e+01    4.78796e-06


DD  step 70469999  vol min/aver 0.665  load imb.: force  4.5%  pme mesh/force 0.577
           Step           Time
       70470000   140940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69183e+03    2.38332e+04    1.64379e+04    1.55786e+03   -4.17675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27627e+03    1.40981e+05    4.74657e+05   -2.77651e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94574e+04   -2.87151e+06    5.65381e+05   -2.30613e+06    7.23420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.08699e+02    8.91582e+01    4.83487e-06


DD  step 70474999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       70475000   140950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64014e+03    2.39288e+04    1.65961e+04    1.47282e+03   -4.15693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24659e+03    1.40915e+05    4.69949e+05   -2.77099e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94088e+04   -2.87002e+06    5.66355e+05   -2.30366e+06    7.23484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10450e+02   -2.07870e+02   -1.10800e+02    4.74574e-06


DD  step 70479999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       70480000   140960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54507e+03    2.38701e+04    1.64835e+04    1.51551e+03   -4.17701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26211e+03    1.41412e+05    4.71759e+05   -2.77029e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94412e+04   -2.87119e+06    5.66517e+05   -2.30468e+06    7.23551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.07766e+02   -3.63301e+01    4.84921e-06


DD  step 70484999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       70485000   140970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52633e+03    2.36267e+04    1.67892e+04    1.45574e+03   -4.18689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23495e+03    1.41033e+05    4.69759e+05   -2.76729e+04   -3.52379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95421e+04   -2.86768e+06    5.66896e+05   -2.30079e+06    7.23614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.07316e+02   -6.20346e+01    4.95230e-06


DD  step 70489999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       70490000   140980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55664e+03    2.39693e+04    1.65629e+04    1.42600e+03   -4.20857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30220e+03    1.40817e+05    4.69532e+05   -2.77302e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94679e+04   -2.87294e+06    5.66615e+05   -2.30633e+06    7.23685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.08175e+02   -1.17184e+02    4.88629e-06

Writing checkpoint, step 70492850 at Wed Sep 13 03:01:54 2023



DD  step 70494999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       70495000   140990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58269e+03    2.39621e+04    1.63992e+04    1.50525e+03   -4.22017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31947e+03    1.40903e+05    4.74029e+05   -2.77282e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93943e+04   -2.86927e+06    5.65399e+05   -2.30387e+06    7.23758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.08144e+02    4.62383e+01    4.76804e-06


DD  step 70499999  vol min/aver 0.692  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       70500000   141000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68498e+03    2.36351e+04    1.66679e+04    1.44377e+03   -4.28397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30540e+03    1.41183e+05    4.74953e+05   -2.77631e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92137e+04   -2.87223e+06    5.67531e+05   -2.30470e+06    7.23824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11095e+02   -2.08668e+02    4.72268e+01    4.82486e-06


DD  step 70504999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       70505000   141010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28957e+03    2.37582e+04    1.65894e+04    1.43976e+03   -4.14380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26541e+03    1.41271e+05    4.71716e+05   -2.77380e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87099e+06    5.63691e+05   -2.30730e+06    7.23890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08990e+02   -2.08292e+02   -2.23354e+01    4.74589e-06


DD  step 70509999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       70510000   141020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12586e+03    2.38336e+04    1.68371e+04    1.40325e+03   -4.23408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46636e+03    1.41017e+05    4.70505e+05   -2.76802e+04   -3.52452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95800e+04   -2.86767e+06    5.66492e+05   -2.30118e+06    7.23953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.07426e+02   -3.52797e+01    4.88706e-06


DD  step 70514999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       70515000   141030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34141e+03    2.35128e+04    1.65435e+04    1.45299e+03   -4.13369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44164e+03    1.41079e+05    4.72100e+05   -2.76500e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95334e+04   -2.86990e+06    5.66241e+05   -2.30365e+06    7.24020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.06973e+02    4.82753e+01    4.91959e-06


DD  step 70519999  vol min/aver 0.715  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       70520000   141040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37685e+03    2.43238e+04    1.65894e+04    1.40089e+03   -4.12314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31998e+03    1.41353e+05    4.70458e+05   -2.77098e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93810e+04   -2.87000e+06    5.66470e+05   -2.30353e+06    7.24091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.07869e+02   -4.07744e+00    4.88974e-06


DD  step 70524999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       70525000   141050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34207e+03    2.40680e+04    1.65824e+04    1.39447e+03   -4.30868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26631e+03    1.41197e+05    4.71700e+05   -2.76978e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97383e+04   -2.87184e+06    5.63160e+05   -2.30868e+06    7.24158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08699e+02   -2.07689e+02   -5.16960e+01    4.84351e-06


DD  step 70529999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       70530000   141060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34912e+03    2.40064e+04    1.65959e+04    1.43797e+03   -4.16927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16067e+03    1.40802e+05    4.75023e+05   -2.76821e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94849e+04   -2.87079e+06    5.66075e+05   -2.30472e+06    7.24222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.07454e+02    4.07551e+01    4.95966e-06


DD  step 70534999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       70535000   141070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51004e+03    2.42456e+04    1.64996e+04    1.42951e+03   -4.08589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15738e+03    1.40882e+05    4.69089e+05   -2.76290e+04   -3.51941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93919e+04   -2.86392e+06    5.67257e+05   -2.29667e+06    7.24289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.06660e+02   -6.76642e+01    4.75877e-06


DD  step 70539999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       70540000   141080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64168e+03    2.42951e+04    1.65629e+04    1.39817e+03   -4.18877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15027e+03    1.40616e+05    4.71740e+05   -2.77286e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96846e+04   -2.86951e+06    5.64550e+05   -2.30496e+06    7.24359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09461e+02   -2.08151e+02   -3.18585e+01    4.73073e-06


DD  step 70544999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       70545000   141090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60043e+03    2.38183e+04    1.64686e+04    1.42322e+03   -4.23987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15626e+03    1.40723e+05    4.73469e+05   -2.77033e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95413e+04   -2.87210e+06    5.63580e+05   -2.30852e+06    7.24426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08929e+02   -2.07771e+02   -5.28288e+01    4.78149e-06


DD  step 70549999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       70550000   141100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44272e+03    2.40009e+04    1.64132e+04    1.41766e+03   -4.13965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26306e+03    1.40710e+05    4.70195e+05   -2.77039e+04   -3.52494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96272e+04   -2.86872e+06    5.65288e+05   -2.30343e+06    7.24489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.07780e+02   -4.76361e+01    4.96920e-06


DD  step 70554999  vol min/aver 0.677  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       70555000   141110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23883e+03    2.42518e+04    1.63689e+04    1.43812e+03   -4.28057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38044e+03    1.40488e+05    4.71070e+05   -2.77231e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92377e+04   -2.87301e+06    5.65170e+05   -2.30784e+06    7.24560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.08069e+02   -1.06849e+02    4.91349e-06


DD  step 70559999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       70560000   141120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24000e+03    2.38933e+04    1.65011e+04    1.37439e+03   -4.12467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26073e+03    1.40795e+05    4.73271e+05   -2.76834e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95662e+04   -2.87223e+06    5.63224e+05   -2.30901e+06    7.24622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08734e+02   -2.07474e+02    1.17122e+01    4.84092e-06


DD  step 70564999  vol min/aver 0.671  load imb.: force  3.8%  pme mesh/force 0.575
           Step           Time
       70565000   141130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56865e+03    2.41034e+04    1.65993e+04    1.44576e+03   -4.14052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16730e+03    1.40639e+05    4.72368e+05   -2.77127e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95157e+04   -2.87063e+06    5.65037e+05   -2.30559e+06    7.24691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.07913e+02   -2.43015e+01    4.93064e-06


DD  step 70569999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       70570000   141140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59307e+03    2.38295e+04    1.63704e+04    1.40779e+03   -4.17927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26541e+03    1.40862e+05    4.73391e+05   -2.76613e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94211e+04   -2.87020e+06    5.65306e+05   -2.30489e+06    7.24754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.07143e+02   -8.50203e+00    4.80794e-06


DD  step 70574999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       70575000   141150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48879e+03    2.38670e+04    1.65402e+04    1.51908e+03   -4.14461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37594e+03    1.41233e+05    4.70137e+05   -2.76710e+04   -3.52522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95591e+04   -2.86831e+06    5.67253e+05   -2.30106e+06    7.24819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10943e+02   -2.07288e+02   -1.53440e+01    4.82446e-06


DD  step 70579999  vol min/aver 0.676  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       70580000   141160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53901e+03    2.43036e+04    1.64400e+04    1.42270e+03   -4.28213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19584e+03    1.40619e+05    4.70353e+05   -2.77046e+04   -3.52535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95948e+04   -2.86887e+06    5.64423e+05   -2.30445e+06    7.24890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.07792e+02   -5.22600e+01    4.92735e-06


DD  step 70584999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       70585000   141170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67187e+03    2.40969e+04    1.64696e+04    1.38945e+03   -4.13288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29926e+03    1.40510e+05    4.73847e+05   -2.77005e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95985e+04   -2.86984e+06    5.64670e+05   -2.30517e+06    7.24960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.07729e+02    7.70680e+01    4.98862e-06


DD  step 70589999  vol min/aver 0.651  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       70590000   141180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50654e+03    2.37073e+04    1.65697e+04    1.44264e+03   -4.31591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19761e+03    1.41016e+05    4.73990e+05   -2.77329e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93968e+04   -2.87109e+06    5.65417e+05   -2.30568e+06    7.25022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.08216e+02    1.87798e+01    4.92936e-06


DD  step 70594999  vol min/aver 0.639  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       70595000   141190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59792e+03    2.36569e+04    1.65390e+04    1.39966e+03   -4.18813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19996e+03    1.40876e+05    4.72338e+05   -2.77142e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95043e+04   -2.86982e+06    5.64042e+05   -2.30578e+06    7.25091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09182e+02   -2.07935e+02   -7.18376e+00    5.00870e-06


DD  step 70599999  vol min/aver 0.651  load imb.: force  3.8%  pme mesh/force 0.582
           Step           Time
       70600000   141200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47066e+03    2.39534e+04    1.65742e+04    1.45812e+03   -4.14683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30608e+03    1.40397e+05    4.70391e+05   -2.76895e+04   -3.52460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94456e+04   -2.86844e+06    5.66599e+05   -2.30184e+06    7.25158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.07565e+02   -1.71288e+00    4.90534e-06


DD  step 70604999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       70605000   141210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44028e+03    2.42637e+04    1.66300e+04    1.36503e+03   -4.13353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22139e+03    1.40720e+05    4.71195e+05   -2.77407e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96664e+04   -2.86886e+06    5.66155e+05   -2.30271e+06    7.25226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.08332e+02    1.59276e+00    4.81867e-06


DD  step 70609999  vol min/aver 0.646  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       70610000   141220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85348e+03    2.40004e+04    1.64951e+04    1.41510e+03   -4.25226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12904e+03    1.40805e+05    4.76580e+05   -2.77857e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96146e+04   -2.86925e+06    5.66066e+05   -2.30318e+06    7.25296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.09008e+02    1.49489e+02    4.99540e-06


DD  step 70614999  vol min/aver 0.636  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       70615000   141230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14190e+03    2.35134e+04    1.66388e+04    1.50109e+03   -4.25109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29154e+03    1.41495e+05    4.74032e+05   -2.76833e+04   -3.53380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95603e+04   -2.87356e+06    5.65065e+05   -2.30849e+06    7.25357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.07472e+02    6.99031e+01    4.86928e-06


DD  step 70619999  vol min/aver 0.647  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       70620000   141240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62547e+03    2.33774e+04    1.64788e+04    1.44787e+03   -4.18364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25086e+03    1.41044e+05    4.68612e+05   -2.76327e+04   -3.52544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92940e+04   -2.87113e+06    5.65235e+05   -2.30589e+06    7.25417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.06715e+02   -1.69496e+02    4.83685e-06

Writing checkpoint, step 70622450 at Wed Sep 13 03:16:54 2023



DD  step 70624999  vol min/aver 0.644  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       70625000   141250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29929e+03    2.38493e+04    1.67723e+04    1.46679e+03   -4.34121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38148e+03    1.41431e+05    4.70865e+05   -2.76932e+04   -3.52589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95532e+04   -2.86831e+06    5.67335e+05   -2.30097e+06    7.25487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10988e+02   -2.07621e+02   -1.76666e+01    4.88408e-06


DD  step 70629999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       70630000   141260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51587e+03    2.44420e+04    1.66321e+04    1.45403e+03   -4.26020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28786e+03    1.40691e+05    4.74302e+05   -2.77404e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95148e+04   -2.87202e+06    5.66362e+05   -2.30566e+06    7.25562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.08328e+02    9.24118e+01    4.93284e-06


DD  step 70634999  vol min/aver 0.633  load imb.: force  1.5%  pme mesh/force 0.568
           Step           Time
       70635000   141270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74437e+03    2.37761e+04    1.65423e+04    1.33422e+03   -4.13909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08317e+03    1.40803e+05    4.70969e+05   -2.76457e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94589e+04   -2.87007e+06    5.65711e+05   -2.30436e+06    7.25623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.06909e+02   -9.20231e+01    4.76962e-06


DD  step 70639999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       70640000   141280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78508e+03    2.39492e+04    1.63449e+04    1.38128e+03   -4.12518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19102e+03    1.40789e+05    4.72069e+05   -2.77009e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95327e+04   -2.87110e+06    5.63441e+05   -2.30766e+06    7.25690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08853e+02   -2.07736e+02   -8.40099e+01    4.89475e-06


DD  step 70644999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       70645000   141290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85130e+03    2.40196e+04    1.66872e+04    1.38639e+03   -4.33373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39322e+03    1.41343e+05    4.71932e+05   -2.76980e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95530e+04   -2.86987e+06    5.67476e+05   -2.30240e+06    7.25759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11065e+02   -2.07692e+02   -4.40288e+01    4.95584e-06


DD  step 70649999  vol min/aver 0.650  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       70650000   141300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58020e+03    2.38827e+04    1.64964e+04    1.37386e+03   -4.24374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33499e+03    1.40831e+05    4.72536e+05   -2.77023e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94886e+04   -2.87141e+06    5.64524e+05   -2.30688e+06    7.25818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.07756e+02    6.00281e-01    4.74760e-06


DD  step 70654999  vol min/aver 0.664  load imb.: force  3.7%  pme mesh/force 0.568
           Step           Time
       70655000   141310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62934e+03    2.36656e+04    1.66687e+04    1.48470e+03   -4.07228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41080e+03    1.41010e+05    4.73691e+05   -2.77506e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93349e+04   -2.87100e+06    5.65893e+05   -2.30511e+06    7.25892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.08481e+02    4.09504e+01    4.93583e-06


DD  step 70659999  vol min/aver 0.651  load imb.: force  3.9%  pme mesh/force 0.586
           Step           Time
       70660000   141320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60459e+03    2.43228e+04    1.65211e+04    1.48636e+03   -4.18311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36469e+03    1.40050e+05    4.74240e+05   -2.77577e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93882e+04   -2.87190e+06    5.65378e+05   -2.30652e+06    7.25958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.08587e+02    4.48102e+01    5.01663e-06


DD  step 70664999  vol min/aver 0.638  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       70665000   141330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64346e+03    2.36123e+04    1.66294e+04    1.49392e+03   -4.11448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18496e+03    1.41006e+05    4.74405e+05   -2.77245e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95022e+04   -2.87072e+06    5.64572e+05   -2.30615e+06    7.26026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.08090e+02    4.18346e+01    4.90545e-06


DD  step 70669999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       70670000   141340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56354e+03    2.42524e+04    1.63521e+04    1.41729e+03   -4.23803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27771e+03    1.40572e+05    4.72310e+05   -2.76403e+04   -3.52774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97181e+04   -2.86915e+06    5.67187e+05   -2.30196e+06    7.26089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10906e+02   -2.06829e+02   -3.63183e+01    4.85656e-06


DD  step 70674999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       70675000   141350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10493e+03    2.39358e+04    1.63952e+04    1.39969e+03   -4.18908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41741e+03    1.40761e+05    4.74340e+05   -2.77888e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93669e+04   -2.87067e+06    5.67777e+05   -2.30289e+06    7.26156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11230e+02   -2.09054e+02    1.37861e+02    4.92107e-06


DD  step 70679999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       70680000   141360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77305e+03    2.36834e+04    1.66291e+04    1.54583e+03   -4.14488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23973e+03    1.40588e+05    4.73895e+05   -2.77696e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91825e+04   -2.87070e+06    5.64634e+05   -2.30607e+06    7.26228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.08767e+02   -4.06625e+01    4.81798e-06


DD  step 70684999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       70685000   141370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48860e+03    2.40979e+04    1.65325e+04    1.42466e+03   -4.06831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35810e+03    1.40990e+05    4.72012e+05   -2.77378e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96525e+04   -2.86772e+06    5.65815e+05   -2.30190e+06    7.26294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.08290e+02    3.54655e+01    4.86222e-06


DD  step 70689999  vol min/aver 0.648  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       70690000   141380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32241e+03    2.40134e+04    1.64467e+04    1.44722e+03   -4.31495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30228e+03    1.41137e+05    4.72095e+05   -2.77057e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94553e+04   -2.86969e+06    5.65292e+05   -2.30440e+06    7.26359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.07807e+02    1.08684e+01    4.83593e-06


DD  step 70694999  vol min/aver 0.664  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       70695000   141390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45735e+03    2.40837e+04    1.68625e+04    1.41135e+03   -4.28084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30704e+03    1.40744e+05    4.72605e+05   -2.76959e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95620e+04   -2.87041e+06    5.64637e+05   -2.30577e+06    7.26428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09509e+02   -2.07661e+02   -1.21600e+01    4.82714e-06


DD  step 70699999  vol min/aver 0.657  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       70700000   141400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55342e+03    2.43627e+04    1.65901e+04    1.43510e+03   -4.09565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20502e+03    1.40984e+05    4.71388e+05   -2.77061e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97300e+04   -2.86900e+06    5.66585e+05   -2.30242e+06    7.26492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.07813e+02   -4.20422e+01    4.91868e-06


DD  step 70704999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       70705000   141410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66952e+03    2.37546e+04    1.66621e+04    1.35912e+03   -4.21509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12670e+03    1.40748e+05    4.71360e+05   -2.77024e+04   -3.52565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.86853e+06    5.68048e+05   -2.30048e+06    7.26555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.07758e+02   -3.02594e+01    4.82280e-06


DD  step 70709999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       70710000   141420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42922e+03    2.39835e+04    1.66549e+04    1.39861e+03   -4.13969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31918e+03    1.41063e+05    4.74217e+05   -2.77274e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95194e+04   -2.87108e+06    5.65357e+05   -2.30573e+06    7.26625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.08133e+02    4.85931e+01    4.99478e-06


DD  step 70714999  vol min/aver 0.637  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       70715000   141430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92262e+03    2.40112e+04    1.64886e+04    1.41135e+03   -4.24727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09608e+03    1.40467e+05    4.75697e+05   -2.76957e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96590e+04   -2.86824e+06    5.63158e+05   -2.30508e+06    7.26695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08698e+02   -2.07657e+02    1.24843e+01    4.88116e-06


DD  step 70719999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       70720000   141440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69908e+03    2.37706e+04    1.63719e+04    1.49096e+03   -4.14916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22917e+03    1.40472e+05    4.71328e+05   -2.76638e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92354e+04   -2.87153e+06    5.63113e+05   -2.30842e+06    7.26760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08673e+02   -2.07180e+02   -7.29606e+01    4.86199e-06


DD  step 70724999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       70725000   141450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64422e+03    2.41114e+04    1.67217e+04    1.46521e+03   -4.34760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30966e+03    1.41175e+05    4.71258e+05   -2.76894e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95655e+04   -2.86931e+06    5.67282e+05   -2.30203e+06    7.26823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10959e+02   -2.07563e+02   -5.38091e+01    5.02949e-06


DD  step 70729999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       70730000   141460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34038e+03    2.38576e+04    1.63769e+04    1.37478e+03   -4.39864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20646e+03    1.40875e+05    4.71195e+05   -2.77286e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93341e+04   -2.87296e+06    5.62697e+05   -2.31027e+06    7.26892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08445e+02   -2.08150e+02   -3.32408e+01    4.84165e-06


DD  step 70734999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       70735000   141470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62195e+03    2.40499e+04    1.64346e+04    1.44245e+03   -4.20856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22986e+03    1.40447e+05    4.71554e+05   -2.77347e+04   -3.52444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93885e+04   -2.86722e+06    5.64799e+05   -2.30242e+06    7.26960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09597e+02   -2.08242e+02    6.06927e+00    4.90277e-06


DD  step 70739999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       70740000   141480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50401e+03    2.40413e+04    1.64578e+04    1.42555e+03   -4.27677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16527e+03    1.41029e+05    4.73057e+05   -2.77197e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95964e+04   -2.87306e+06    5.66505e+05   -2.30655e+06    7.27028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.08017e+02   -3.89639e+01    4.73332e-06


DD  step 70744999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       70745000   141490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73266e+03    2.38016e+04    1.64702e+04    1.42808e+03   -4.12025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19965e+03    1.41024e+05    4.75354e+05   -2.77884e+04   -3.53470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94268e+04   -2.87317e+06    5.65497e+05   -2.30767e+06    7.27098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.09049e+02    8.18320e+01    4.75952e-06


DD  step 70749999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       70750000   141500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33532e+03    2.38566e+04    1.64205e+04    1.46215e+03   -4.15663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34107e+03    1.40949e+05    4.73035e+05   -2.77046e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95491e+04   -2.87149e+06    5.64335e+05   -2.30716e+06    7.27163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09343e+02   -2.07790e+02    2.76127e+01    4.80620e-06

Writing checkpoint, step 70751950 at Wed Sep 13 03:31:54 2023



DD  step 70754999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       70755000   141510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46302e+03    2.35679e+04    1.65757e+04    1.49398e+03   -4.13486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30575e+03    1.41258e+05    4.71609e+05   -2.77061e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93229e+04   -2.87024e+06    5.65402e+05   -2.30483e+06    7.27230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.07813e+02   -8.61183e+00    4.76747e-06


DD  step 70759999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       70760000   141520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40513e+03    2.39079e+04    1.68156e+04    1.36657e+03   -4.26514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36086e+03    1.41019e+05    4.74398e+05   -2.77075e+04   -3.53529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93099e+04   -2.87468e+06    5.65347e+05   -2.30933e+06    7.27292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.07835e+02    4.62911e+01    4.88629e-06


DD  step 70764999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       70765000   141530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45295e+03    2.38615e+04    1.65390e+04    1.45809e+03   -4.21632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32051e+03    1.41190e+05    4.70399e+05   -2.77133e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87259e+06    5.64993e+05   -2.30759e+06    7.27360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.07922e+02   -6.76654e+01    4.69496e-06


DD  step 70769999  vol min/aver 0.687  load imb.: force  1.9%  pme mesh/force 0.568
           Step           Time
       70770000   141540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59360e+03    2.37133e+04    1.65860e+04    1.35669e+03   -4.24883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34123e+03    1.41245e+05    4.71031e+05   -2.76928e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94821e+04   -2.86990e+06    5.65543e+05   -2.30436e+06    7.27422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.07614e+02   -3.42456e+01    4.73779e-06


DD  step 70774999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       70775000   141550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52137e+03    2.40406e+04    1.63958e+04    1.35208e+03   -4.19049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14334e+03    1.40992e+05    4.70651e+05   -2.76865e+04   -3.52274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97610e+04   -2.86576e+06    5.65404e+05   -2.30036e+06    7.27490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.07521e+02   -3.50019e+01    4.84556e-06


DD  step 70779999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       70780000   141560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53728e+03    2.38893e+04    1.65586e+04    1.36567e+03   -4.19928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36136e+03    1.40537e+05    4.74849e+05   -2.77511e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94295e+04   -2.87101e+06    5.64506e+05   -2.30651e+06    7.27561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.08488e+02    1.16952e+02    4.80485e-06


DD  step 70784999  vol min/aver 0.711  load imb.: force  3.8%  pme mesh/force 0.591
           Step           Time
       70785000   141570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56595e+03    2.40757e+04    1.66823e+04    1.49168e+03   -4.21028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27576e+03    1.40642e+05    4.75695e+05   -2.77268e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94820e+04   -2.86894e+06    5.67142e+05   -2.30180e+06    7.27627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.08124e+02    9.41089e+01    4.88796e-06


DD  step 70789999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       70790000   141580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12885e+03    2.37342e+04    1.66332e+04    1.39147e+03   -4.22877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27889e+03    1.41141e+05    4.72295e+05   -2.77408e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94184e+04   -2.87466e+06    5.65120e+05   -2.30954e+06    7.27692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.08334e+02   -1.66414e+01    4.81234e-06


DD  step 70794999  vol min/aver 0.694  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       70795000   141590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83562e+03    2.43706e+04    1.67840e+04    1.55905e+03   -4.23207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17683e+03    1.40969e+05    4.71548e+05   -2.77027e+04   -3.52738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93727e+04   -2.86870e+06    5.66450e+05   -2.30225e+06    7.27765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.07763e+02   -4.24911e+01    4.60947e-06


DD  step 70799999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       70800000   141600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42232e+03    2.39950e+04    1.64912e+04    1.42373e+03   -4.25071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31294e+03    1.41391e+05    4.73499e+05   -2.77647e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95104e+04   -2.87183e+06    5.65638e+05   -2.30619e+06    7.27828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.08692e+02    3.34507e+01    4.77023e-06


DD  step 70804999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       70805000   141610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48689e+03    2.34798e+04    1.67061e+04    1.43231e+03   -4.27485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27348e+03    1.41012e+05    4.70392e+05   -2.77431e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96603e+04   -2.87057e+06    5.63242e+05   -2.30733e+06    7.27891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08744e+02   -2.08368e+02   -4.78545e+01    4.72047e-06


DD  step 70809999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       70810000   141620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53351e+03    2.36395e+04    1.65781e+04    1.50930e+03   -4.18679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21931e+03    1.41149e+05    4.70525e+05   -2.77281e+04   -3.52553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94471e+04   -2.86885e+06    5.63854e+05   -2.30499e+06    7.27958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.08144e+02   -1.88138e+01    4.86589e-06


DD  step 70814999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       70815000   141630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41329e+03    2.39811e+04    1.64660e+04    1.35257e+03   -4.17387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26011e+03    1.41453e+05    4.75514e+05   -2.77405e+04   -3.53435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94912e+04   -2.87233e+06    5.65093e+05   -2.30724e+06    7.28032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.08330e+02    6.62751e+01    4.79351e-06


DD  step 70819999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       70820000   141640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32794e+03    2.39269e+04    1.63736e+04    1.42145e+03   -4.17858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24976e+03    1.40886e+05    4.73824e+05   -2.76752e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96482e+04   -2.86916e+06    5.62602e+05   -2.30655e+06    7.28092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08393e+02   -2.07351e+02    5.24083e+01    4.86833e-06


DD  step 70824999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       70825000   141650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37224e+03    2.41997e+04    1.65202e+04    1.46107e+03   -4.22451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22345e+03    1.41202e+05    4.75526e+05   -2.77394e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94002e+04   -2.86990e+06    5.66203e+05   -2.30370e+06    7.28161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.08313e+02    7.41582e+01    4.87979e-06


DD  step 70829999  vol min/aver 0.719  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       70830000   141660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53899e+03    2.40087e+04    1.65653e+04    1.45778e+03   -4.22467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41523e+03    1.41035e+05    4.75592e+05   -2.77421e+04   -3.53385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94887e+04   -2.87171e+06    5.64802e+05   -2.30691e+06    7.28233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.08353e+02    9.56753e+01    4.68286e-06


DD  step 70834999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       70835000   141670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52984e+03    2.39838e+04    1.66210e+04    1.39458e+03   -4.28808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27230e+03    1.40849e+05    4.72703e+05   -2.77268e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96179e+04   -2.86970e+06    5.66140e+05   -2.30356e+06    7.28292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.08123e+02    1.36907e+01    4.84607e-06


DD  step 70839999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       70840000   141680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84471e+03    2.39901e+04    1.64733e+04    1.49961e+03   -4.18436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29445e+03    1.41607e+05    4.69154e+05   -2.76728e+04   -3.52372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94534e+04   -2.86726e+06    5.67093e+05   -2.30017e+06    7.28363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10855e+02   -2.07315e+02   -5.84181e+01    4.87377e-06


DD  step 70844999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       70845000   141690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49429e+03    2.40513e+04    1.63664e+04    1.36779e+03   -4.25226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28068e+03    1.41288e+05    4.73804e+05   -2.77087e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94310e+04   -2.87187e+06    5.62678e+05   -2.30919e+06    7.28432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08435e+02   -2.07853e+02    1.09508e+01    4.72921e-06


DD  step 70849999  vol min/aver 0.708  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       70850000   141700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55230e+03    2.41465e+04    1.66835e+04    1.38504e+03   -4.23709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23937e+03    1.40887e+05    4.72154e+05   -2.77361e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87182e+06    5.66220e+05   -2.30560e+06    7.28493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.08263e+02   -3.62573e+01    4.69982e-06


DD  step 70854999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       70855000   141710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52692e+03    2.40030e+04    1.65395e+04    1.55604e+03   -4.20796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33841e+03    1.41190e+05    4.72615e+05   -2.76758e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95140e+04   -2.86904e+06    5.65053e+05   -2.30399e+06    7.28562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.07359e+02    8.39140e+00    4.84155e-06


DD  step 70859999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       70860000   141720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64000e+03    2.39923e+04    1.65170e+04    1.44202e+03   -4.28408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24899e+03    1.40936e+05    4.74651e+05   -2.77023e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95003e+04   -2.87299e+06    5.66132e+05   -2.30685e+06    7.28630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.07756e+02    1.56974e+01    4.78943e-06


DD  step 70864999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       70865000   141730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40938e+03    2.36937e+04    1.64398e+04    1.43956e+03   -4.24622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22925e+03    1.41011e+05    4.70996e+05   -2.77280e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93553e+04   -2.87292e+06    5.65058e+05   -2.30786e+06    7.28690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.08142e+02   -7.15159e+01    4.81261e-06


DD  step 70869999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       70870000   141740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32143e+03    2.41125e+04    1.65474e+04    1.40592e+03   -4.23710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30897e+03    1.41067e+05    4.71740e+05   -2.77179e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95224e+04   -2.86914e+06    5.66176e+05   -2.30296e+06    7.28756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07991e+02    3.26503e+01    4.78461e-06


DD  step 70874999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       70875000   141750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41219e+03    2.40044e+04    1.65773e+04    1.38104e+03   -4.17394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25965e+03    1.41088e+05    4.75687e+05   -2.77035e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95814e+04   -2.86966e+06    5.64904e+05   -2.30476e+06    7.28830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.07774e+02    5.52903e+01    4.84278e-06


DD  step 70879999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       70880000   141760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65406e+03    2.38299e+04    1.65137e+04    1.33363e+03   -4.24258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26572e+03    1.41123e+05    4.75268e+05   -2.77097e+04   -3.53380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.87235e+06    5.68018e+05   -2.30433e+06    7.28892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11362e+02   -2.07867e+02    2.66256e+01    4.74844e-06

Writing checkpoint, step 70881400 at Wed Sep 13 03:46:54 2023



DD  step 70884999  vol min/aver 0.703  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       70885000   141770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43255e+03    2.41608e+04    1.63923e+04    1.42018e+03   -4.25739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18418e+03    1.40520e+05    4.72571e+05   -2.77693e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92347e+04   -2.87373e+06    5.64391e+05   -2.30934e+06    7.28956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.08762e+02   -1.45645e+01    4.79591e-06


DD  step 70889999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       70890000   141780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35701e+03    2.38931e+04    1.65222e+04    1.39861e+03   -4.28668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24528e+03    1.40770e+05    4.72850e+05   -2.77480e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94672e+04   -2.87342e+06    5.65710e+05   -2.30771e+06    7.29025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.08442e+02   -1.21122e+01    4.75509e-06


DD  step 70894999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       70895000   141790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40945e+03    2.38681e+04    1.65721e+04    1.46066e+03   -4.21869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22741e+03    1.40321e+05    4.66492e+05   -2.77196e+04   -3.52125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95287e+04   -2.86931e+06    5.62465e+05   -2.30684e+06    7.29092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08318e+02   -2.08015e+02   -1.44495e+02    4.68138e-06


DD  step 70899999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       70900000   141800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66045e+03    2.38144e+04    1.66979e+04    1.45409e+03   -4.27577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19377e+03    1.40857e+05    4.71635e+05   -2.77011e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94316e+04   -2.87394e+06    5.66096e+05   -2.30785e+06    7.29161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.07738e+02   -8.48158e+01    4.80793e-06


DD  step 70904999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       70905000   141810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14992e+03    2.42779e+04    1.67339e+04    1.45512e+03   -4.25769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34993e+03    1.40385e+05    4.70218e+05   -2.77290e+04   -3.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98249e+04   -2.87019e+06    5.66007e+05   -2.30418e+06    7.29223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.08156e+02   -3.18492e+01    4.78367e-06


DD  step 70909999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       70910000   141820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54903e+03    2.41997e+04    1.65464e+04    1.39245e+03   -4.20532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29495e+03    1.40928e+05    4.68856e+05   -2.76736e+04   -3.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95439e+04   -2.86680e+06    5.65525e+05   -2.30127e+06    7.29297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.07327e+02   -4.31546e+01    4.70723e-06


DD  step 70914999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       70915000   141830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49829e+03    2.40543e+04    1.64249e+04    1.43745e+03   -4.18562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17647e+03    1.40679e+05    4.73067e+05   -2.77638e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94331e+04   -2.87137e+06    5.65027e+05   -2.30634e+06    7.29358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.08678e+02   -1.19070e+01    4.77688e-06


DD  step 70919999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       70920000   141840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69127e+03    2.38597e+04    1.65180e+04    1.46608e+03   -4.15155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23451e+03    1.40381e+05    4.72412e+05   -2.77205e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93260e+04   -2.86992e+06    5.65913e+05   -2.30401e+06    7.29429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.08030e+02   -3.48958e+01    4.89820e-06


DD  step 70924999  vol min/aver 0.707  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       70925000   141850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26903e+03    2.39933e+04    1.67767e+04    1.35875e+03   -4.29883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34639e+03    1.40929e+05    4.71776e+05   -2.77162e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97553e+04   -2.86931e+06    5.64526e+05   -2.30478e+06    7.29492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.07965e+02    3.30702e+01    4.87207e-06


DD  step 70929999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       70930000   141860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62298e+03    2.39691e+04    1.66852e+04    1.39106e+03   -4.06407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32890e+03    1.40659e+05    4.70677e+05   -2.77223e+04   -3.52537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93740e+04   -2.86845e+06    5.66614e+05   -2.30184e+06    7.29566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.08057e+02   -1.19656e+01    4.80024e-06


DD  step 70934999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       70935000   141870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73639e+03    2.38703e+04    1.63128e+04    1.44059e+03   -4.15866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18343e+03    1.40700e+05    4.71438e+05   -2.77630e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93635e+04   -2.87171e+06    5.66517e+05   -2.30519e+06    7.29628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.08667e+02   -3.14133e+01    4.73164e-06


DD  step 70939999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       70940000   141880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54212e+03    2.42726e+04    1.64183e+04    1.39532e+03   -4.11037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29129e+03    1.40975e+05    4.73705e+05   -2.77665e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93895e+04   -2.87105e+06    5.66506e+05   -2.30454e+06    7.29693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.08719e+02    3.64998e+01    4.80813e-06


DD  step 70944999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       70945000   141890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53751e+03    2.39504e+04    1.65264e+04    1.43813e+03   -4.14908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31268e+03    1.40254e+05    4.70859e+05   -2.76636e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93722e+04   -2.87080e+06    5.65406e+05   -2.30539e+06    7.29761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.07177e+02   -4.07929e+01    4.93382e-06


DD  step 70949999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       70950000   141900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60449e+03    2.39881e+04    1.65119e+04    1.45968e+03   -4.14511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23523e+03    1.40735e+05    4.69584e+05   -2.77049e+04   -3.52312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93788e+04   -2.86747e+06    5.66486e+05   -2.30098e+06    7.29833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.07796e+02   -3.61950e+01    4.73855e-06


DD  step 70954999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       70955000   141910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45300e+03    2.37599e+04    1.68854e+04    1.40516e+03   -4.29210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22697e+03    1.40540e+05    4.70893e+05   -2.77224e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95139e+04   -2.87060e+06    5.64942e+05   -2.30566e+06    7.29892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.08058e+02   -2.64304e+01    4.76679e-06


DD  step 70959999  vol min/aver 0.685  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       70960000   141920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30937e+03    2.40599e+04    1.63920e+04    1.40585e+03   -4.28965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27060e+03    1.40430e+05    4.72143e+05   -2.77162e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95785e+04   -2.87118e+06    5.63820e+05   -2.30736e+06    7.29961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09061e+02   -2.07965e+02   -3.27834e+01    4.83246e-06


DD  step 70964999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       70965000   141930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73677e+03    2.39525e+04    1.68259e+04    1.43102e+03   -4.21055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18451e+03    1.40768e+05    4.72129e+05   -2.76471e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96780e+04   -2.86938e+06    5.64939e+05   -2.30444e+06    7.30029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.06930e+02   -1.06457e+02    4.82604e-06


DD  step 70969999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       70970000   141940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78682e+03    2.40036e+04    1.63262e+04    1.33727e+03   -4.24274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26135e+03    1.40840e+05    4.74254e+05   -2.76863e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94706e+04   -2.86962e+06    5.64845e+05   -2.30478e+06    7.30100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.07518e+02    1.46050e+01    4.75483e-06


DD  step 70974999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       70975000   141950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46353e+03    2.38112e+04    1.66591e+04    1.33761e+03   -4.19157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34880e+03    1.40615e+05    4.72944e+05   -2.77417e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95058e+04   -2.87518e+06    5.64295e+05   -2.31088e+06    7.30166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.08348e+02   -1.11906e+00    4.68941e-06


DD  step 70979999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       70980000   141960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46054e+03    2.37268e+04    1.67398e+04    1.36517e+03   -4.24936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40495e+03    1.40828e+05    4.68909e+05   -2.77282e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96139e+04   -2.87105e+06    5.67875e+05   -2.30318e+06    7.30224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11283e+02   -2.08145e+02   -8.42472e+01    4.66344e-06


DD  step 70984999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       70985000   141970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35330e+03    2.42047e+04    1.63593e+04    1.49162e+03   -4.14371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23801e+03    1.41185e+05    4.72117e+05   -2.76832e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96812e+04   -2.86922e+06    5.65621e+05   -2.30360e+06    7.30296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.07471e+02   -1.70050e+00    4.66674e-06


DD  step 70989999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       70990000   141980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40667e+03    2.40859e+04    1.66619e+04    1.40593e+03   -4.12228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33675e+03    1.40497e+05    4.72542e+05   -2.76846e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94211e+04   -2.87246e+06    5.66602e+05   -2.30585e+06    7.30362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.07492e+02   -4.00515e+01    4.71274e-06


DD  step 70994999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       70995000   141990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46885e+03    2.36108e+04    1.66117e+04    1.47121e+03   -4.21341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37393e+03    1.40962e+05    4.77113e+05   -2.76942e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95822e+04   -2.87032e+06    5.64804e+05   -2.30552e+06    7.30428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.07635e+02    1.13674e+02    4.72343e-06


DD  step 70999999  vol min/aver 0.678  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       71000000   142000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61089e+03    2.38840e+04    1.63042e+04    1.49464e+03   -4.12784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26785e+03    1.40912e+05    4.70815e+05   -2.77186e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95564e+04   -2.87029e+06    5.68490e+05   -2.30180e+06    7.30493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11621e+02   -2.08000e+02   -8.09544e+01    4.57224e-06


DD  step 71004999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       71005000   142010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24475e+03    2.41356e+04    1.66526e+04    1.41072e+03   -4.21975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38536e+03    1.40456e+05    4.72020e+05   -2.77159e+04   -3.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94992e+04   -2.86749e+06    5.65684e+05   -2.30180e+06    7.30564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.07960e+02    2.60703e+01    4.84710e-06


DD  step 71009999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       71010000   142020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39756e+03    2.43237e+04    1.64333e+04    1.34384e+03   -4.17753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20463e+03    1.40778e+05    4.72206e+05   -2.77146e+04   -3.52471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93644e+04   -2.86655e+06    5.65311e+05   -2.30124e+06    7.30631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.07941e+02    3.64945e+01    4.72720e-06

Writing checkpoint, step 71010850 at Wed Sep 13 04:01:54 2023



DD  step 71014999  vol min/aver 0.695  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       71015000   142030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10856e+03    2.39296e+04    1.65309e+04    1.35820e+03   -4.18507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43912e+03    1.40763e+05    4.77280e+05   -2.77057e+04   -3.53738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94458e+04   -2.87442e+06    5.65140e+05   -2.30928e+06    7.30700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.07807e+02    1.38459e+02    4.67225e-06


DD  step 71019999  vol min/aver 0.699  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       71020000   142040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60908e+03    2.39048e+04    1.66878e+04    1.46262e+03   -4.30637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27217e+03    1.40351e+05    4.72734e+05   -2.77453e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92314e+04   -2.87259e+06    5.65806e+05   -2.30678e+06    7.30762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.08402e+02   -1.96619e+01    4.60137e-06


DD  step 71024999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       71025000   142050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64485e+03    2.41128e+04    1.64143e+04    1.48803e+03   -4.20009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28153e+03    1.40790e+05    4.73859e+05   -2.77235e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95047e+04   -2.86669e+06    5.66997e+05   -2.29969e+06    7.30830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10802e+02   -2.08075e+02    4.42184e+01    4.57167e-06


DD  step 71029999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       71030000   142060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44004e+03    2.35849e+04    1.68272e+04    1.47249e+03   -4.14023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21070e+03    1.40580e+05    4.71004e+05   -2.76525e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92970e+04   -2.86995e+06    5.65463e+05   -2.30449e+06    7.30898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.07012e+02   -6.41348e+01    4.79534e-06


DD  step 71034999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       71035000   142070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65685e+03    2.36901e+04    1.66178e+04    1.46178e+03   -4.05253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26247e+03    1.40934e+05    4.71667e+05   -2.77482e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92714e+04   -2.87260e+06    5.64054e+05   -2.30854e+06    7.30968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.08446e+02   -2.75270e+01    4.56159e-06


DD  step 71039999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       71040000   142080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39429e+03    2.40071e+04    1.64627e+04    1.48691e+03   -4.16163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38078e+03    1.40779e+05    4.70111e+05   -2.76548e+04   -3.52431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97938e+04   -2.86771e+06    5.67796e+05   -2.29992e+06    7.31030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11240e+02   -2.07046e+02   -5.49019e+01    4.72007e-06


DD  step 71044999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       71045000   142090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29026e+03    2.39429e+04    1.65123e+04    1.45598e+03   -4.16938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41359e+03    1.40956e+05    4.73543e+05   -2.77198e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95706e+04   -2.87236e+06    5.66724e+05   -2.30563e+06    7.31096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.08019e+02    5.47305e+01    4.78370e-06


DD  step 71049999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       71050000   142100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11565e+03    2.39065e+04    1.65181e+04    1.40516e+03   -4.26350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37347e+03    1.40617e+05    4.75282e+05   -2.76950e+04   -3.53460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95902e+04   -2.87375e+06    5.62438e+05   -2.31131e+06    7.31164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08303e+02   -2.07648e+02    2.31885e+01    4.70090e-06


DD  step 71054999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       71055000   142110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52590e+03    2.36178e+04    1.67725e+04    1.39145e+03   -4.28946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34732e+03    1.40686e+05    4.72873e+05   -2.77309e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92657e+04   -2.87421e+06    5.63473e+05   -2.31074e+06    7.31227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08871e+02   -2.08186e+02   -5.04217e+01    4.67431e-06


DD  step 71059999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
       71060000   142120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70449e+03    2.41246e+04    1.65645e+04    1.45171e+03   -4.19275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21323e+03    1.40746e+05    4.71566e+05   -2.77387e+04   -3.52637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94841e+04   -2.86845e+06    5.66731e+05   -2.30172e+06    7.31294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10657e+02   -2.08302e+02   -3.36459e+01    4.64001e-06


DD  step 71064999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       71065000   142130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38685e+03    2.33085e+04    1.63659e+04    1.36082e+03   -4.05438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48066e+03    1.40534e+05    4.71271e+05   -2.77493e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95111e+04   -2.87457e+06    5.65850e+05   -2.30872e+06    7.31355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.08462e+02   -3.66179e+01    4.75415e-06


DD  step 71069999  vol min/aver 0.698  load imb.: force  7.4%  pme mesh/force 0.567
           Step           Time
       71070000   142140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50097e+03    2.38784e+04    1.65715e+04    1.42147e+03   -4.08796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21349e+03    1.40893e+05    4.70860e+05   -2.77343e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92015e+04   -2.87024e+06    5.65780e+05   -2.30446e+06    7.31426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.08236e+02   -2.69054e+01    4.68138e-06


DD  step 71074999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       71075000   142150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36547e+03    2.41246e+04    1.68392e+04    1.49292e+03   -4.32778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32305e+03    1.41244e+05    4.71074e+05   -2.76946e+04   -3.52335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93537e+04   -2.86556e+06    5.65478e+05   -2.30008e+06    7.31494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.07641e+02    2.24814e+01    4.77900e-06


DD  step 71079999  vol min/aver 0.702  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       71080000   142160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59388e+03    2.37878e+04    1.67374e+04    1.35313e+03   -4.20412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36253e+03    1.40280e+05    4.74962e+05   -2.77313e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95377e+04   -2.87047e+06    5.67282e+05   -2.30319e+06    7.31564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10959e+02   -2.08191e+02    6.43031e+01    4.70793e-06


DD  step 71084999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       71085000   142170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39980e+03    2.40095e+04    1.65226e+04    1.39223e+03   -4.27294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43419e+03    1.40274e+05    4.73189e+05   -2.76983e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95085e+04   -2.87023e+06    5.65950e+05   -2.30428e+06    7.31628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.07696e+02    4.80877e+01    4.73088e-06


DD  step 71089999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       71090000   142180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39144e+03    2.36220e+04    1.66536e+04    1.38940e+03   -4.26629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28344e+03    1.41308e+05    4.74143e+05   -2.77506e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92875e+04   -2.87206e+06    5.66607e+05   -2.30545e+06    7.31695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.08481e+02    7.39977e+01    4.67703e-06


DD  step 71094999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       71095000   142190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66079e+03    2.37477e+04    1.65950e+04    1.52825e+03   -4.25795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24005e+03    1.40822e+05    4.75241e+05   -2.77437e+04   -3.53364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94539e+04   -2.87235e+06    5.67594e+05   -2.30476e+06    7.31766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11129e+02   -2.08378e+02    4.74397e+01    4.84066e-06


DD  step 71099999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       71100000   142200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79051e+03    2.40939e+04    1.65208e+04    1.49564e+03   -4.25499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09373e+03    1.40900e+05    4.71689e+05   -2.77175e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93120e+04   -2.86940e+06    5.66389e+05   -2.30301e+06    7.31838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.07985e+02   -3.78148e+01    4.64292e-06


DD  step 71104999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       71105000   142210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37144e+03    2.36562e+04    1.65530e+04    1.35677e+03   -4.22890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35588e+03    1.40919e+05    4.70474e+05   -2.77036e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94959e+04   -2.86973e+06    5.65270e+05   -2.30446e+06    7.31897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.07776e+02   -6.10755e+01    4.76095e-06


DD  step 71109999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       71110000   142220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54735e+03    2.40665e+04    1.64457e+04    1.42236e+03   -4.26591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19924e+03    1.40575e+05    4.69516e+05   -2.77108e+04   -3.52346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92885e+04   -2.86838e+06    5.66287e+05   -2.30209e+06    7.31965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.07884e+02   -6.69114e+01    4.73782e-06


DD  step 71114999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       71115000   142230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71990e+03    2.38037e+04    1.66425e+04    1.58541e+03   -4.11569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24284e+03    1.40877e+05    4.74073e+05   -2.77273e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95145e+04   -2.86919e+06    5.65876e+05   -2.30331e+06    7.32030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.08132e+02    3.27731e+01    4.88795e-06


DD  step 71119999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       71120000   142240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73240e+03    2.37826e+04    1.63743e+04    1.37197e+03   -4.15820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37337e+03    1.40731e+05    4.74231e+05   -2.77903e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91514e+04   -2.87290e+06    5.66369e+05   -2.30654e+06    7.32101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.09078e+02    4.92610e+01    4.75395e-06


DD  step 71124999  vol min/aver 0.694  load imb.: force  2.0%  pme mesh/force 0.571
           Step           Time
       71125000   142250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50089e+03    2.40277e+04    1.65042e+04    1.45722e+03   -4.26275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29583e+03    1.40815e+05    4.70809e+05   -2.76786e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94551e+04   -2.86968e+06    5.65238e+05   -2.30444e+06    7.32164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.07402e+02   -5.11088e+01    4.71954e-06


DD  step 71129999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.575
           Step           Time
       71130000   142260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42670e+03    2.39437e+04    1.65707e+04    1.48300e+03   -4.16727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34960e+03    1.40797e+05    4.75008e+05   -2.77199e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92191e+04   -2.87120e+06    5.63687e+05   -2.30751e+06    7.32235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08988e+02   -2.08021e+02    4.34338e+01    4.66106e-06


DD  step 71134999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       71135000   142270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54316e+03    2.38799e+04    1.65765e+04    1.39065e+03   -4.18907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44388e+03    1.40833e+05    4.70120e+05   -2.76706e+04   -3.52502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93855e+04   -2.86871e+06    5.68568e+05   -2.30014e+06    7.32299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11663e+02   -2.07283e+02   -4.15304e+01    4.80841e-06


DD  step 71139999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       71140000   142280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36364e+03    2.37524e+04    1.65869e+04    1.38335e+03   -4.25474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29747e+03    1.41021e+05    4.72073e+05   -2.77003e+04   -3.52503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95572e+04   -2.86695e+06    5.64292e+05   -2.30266e+06    7.32369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09319e+02   -2.07727e+02    1.16982e+01    4.52261e-06

Writing checkpoint, step 71140450 at Wed Sep 13 04:16:54 2023



DD  step 71144999  vol min/aver 0.658  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       71145000   142290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60462e+03    2.40962e+04    1.66460e+04    1.37354e+03   -4.11972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17520e+03    1.40416e+05    4.73961e+05   -2.76861e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93865e+04   -2.87093e+06    5.65024e+05   -2.30590e+06    7.32435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.07513e+02   -2.10930e+01    4.59278e-06


DD  step 71149999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       71150000   142300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37915e+03    2.43594e+04    1.66931e+04    1.44471e+03   -4.26471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29377e+03    1.40649e+05    4.72657e+05   -2.77360e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94619e+04   -2.87055e+06    5.65098e+05   -2.30546e+06    7.32502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.08262e+02    1.69131e+01    4.50962e-06


DD  step 71154999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       71155000   142310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81291e+03    2.37308e+04    1.65087e+04    1.40851e+03   -4.08930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16518e+03    1.40234e+05    4.71835e+05   -2.77092e+04   -3.52547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97523e+04   -2.86782e+06    5.62800e+05   -2.30502e+06    7.32570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08502e+02   -2.07861e+02   -3.39873e+01    4.71289e-06


DD  step 71159999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       71160000   142320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83492e+03    2.38288e+04    1.65851e+04    1.48839e+03   -4.16865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34781e+03    1.40348e+05    4.72053e+05   -2.77240e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93705e+04   -2.87048e+06    5.65229e+05   -2.30525e+06    7.32638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.08082e+02   -2.72212e+00    4.64405e-06


DD  step 71164999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       71165000   142330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39260e+03    2.42916e+04    1.63703e+04    1.49003e+03   -4.19477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31797e+03    1.40743e+05    4.74987e+05   -2.77004e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94811e+04   -2.87159e+06    5.66063e+05   -2.30553e+06    7.32703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.07729e+02    1.07727e+02    4.85007e-06


DD  step 71169999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       71170000   142340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57158e+03    2.40303e+04    1.63381e+04    1.43869e+03   -4.09168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35084e+03    1.41053e+05    4.69529e+05   -2.76416e+04   -3.52290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92344e+04   -2.86709e+06    5.66512e+05   -2.30058e+06    7.32769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.06848e+02   -7.39215e+01    4.66580e-06


DD  step 71174999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       71175000   142350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55410e+03    2.42323e+04    1.66435e+04    1.37472e+03   -4.19348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18574e+03    1.40432e+05    4.76540e+05   -2.76906e+04   -3.53369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96015e+04   -2.87101e+06    5.65443e+05   -2.30557e+06    7.32843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07581e+02    3.84718e+01    4.80168e-06


DD  step 71179999  vol min/aver 0.690  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       71180000   142360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45458e+03    2.38890e+04    1.63358e+04    1.46668e+03   -4.03868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21314e+03    1.41021e+05    4.72769e+05   -2.77174e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96575e+04   -2.87132e+06    5.66175e+05   -2.30514e+06    7.32909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07984e+02    2.46914e+01    4.77770e-06


DD  step 71184999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       71185000   142370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42999e+03    2.38190e+04    1.67378e+04    1.57513e+03   -4.23237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34104e+03    1.41475e+05    4.73463e+05   -2.77007e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96231e+04   -2.86945e+06    5.66719e+05   -2.30273e+06    7.32971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.07732e+02    4.19543e+01    4.72621e-06


DD  step 71189999  vol min/aver 0.662  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       71190000   142380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46304e+03    2.37126e+04    1.66709e+04    1.42259e+03   -4.28082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30892e+03    1.41033e+05    4.72100e+05   -2.76873e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93203e+04   -2.87229e+06    5.64874e+05   -2.30742e+06    7.33033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.07531e+02    6.76736e+00    4.71113e-06


DD  step 71194999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       71195000   142390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52713e+03    2.43523e+04    1.63647e+04    1.42524e+03   -4.25446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22791e+03    1.40708e+05    4.72217e+05   -2.76816e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93721e+04   -2.87100e+06    5.67695e+05   -2.30331e+06    7.33101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.07447e+02   -5.20694e+01    4.66680e-06


DD  step 71199999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.578
           Step           Time
       71200000   142400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33057e+03    2.42681e+04    1.65193e+04    1.43228e+03   -4.28513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39902e+03    1.40695e+05    4.73144e+05   -2.76711e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94726e+04   -2.87171e+06    5.65678e+05   -2.30603e+06    7.33171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.07289e+02    2.16294e+01    4.86943e-06


DD  step 71204999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       71205000   142410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64870e+03    2.37752e+04    1.64340e+04    1.46218e+03   -4.21475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22945e+03    1.40983e+05    4.71465e+05   -2.77041e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95600e+04   -2.87026e+06    5.63520e+05   -2.30674e+06    7.33242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08897e+02   -2.07784e+02   -1.36006e+01    4.72909e-06


DD  step 71209999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       71210000   142420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70681e+03    2.40126e+04    1.65282e+04    1.31599e+03   -4.23392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30012e+03    1.41010e+05    4.70276e+05   -2.76778e+04   -3.52482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94332e+04   -2.86814e+06    5.67675e+05   -2.30047e+06    7.33302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11174e+02   -2.07389e+02   -6.25002e+01    4.66865e-06


DD  step 71214999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       71215000   142430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65743e+03    2.35771e+04    1.66101e+04    1.37740e+03   -4.17150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22585e+03    1.41462e+05    4.72197e+05   -2.76893e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.87019e+06    5.66407e+05   -2.30378e+06    7.33367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.07562e+02    1.54181e+00    4.70325e-06


DD  step 71219999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       71220000   142440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92250e+03    2.43522e+04    1.64556e+04    1.40483e+03   -4.21884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17202e+03    1.40491e+05    4.72301e+05   -2.76761e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96056e+04   -2.86772e+06    5.64586e+05   -2.30313e+06    7.33439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09481e+02   -2.07365e+02   -3.74032e+01    4.63217e-06


DD  step 71224999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       71225000   142450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81132e+03    2.46173e+04    1.65488e+04    1.39292e+03   -4.27165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26473e+03    1.40323e+05    4.74578e+05   -2.77519e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94681e+04   -2.87070e+06    5.64249e+05   -2.30645e+06    7.33507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09296e+02   -2.08501e+02    3.04666e+01    4.58473e-06


DD  step 71229999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       71230000   142460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35221e+03    2.43338e+04    1.65010e+04    1.36320e+03   -4.30160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25504e+03    1.41099e+05    4.71055e+05   -2.77675e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92668e+04   -2.87238e+06    5.67072e+05   -2.30531e+06    7.33571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.08734e+02    2.06940e-01    4.78546e-06


DD  step 71234999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       71235000   142470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28455e+03    2.32808e+04    1.65867e+04    1.44267e+03   -4.14362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28498e+03    1.41990e+05    4.72889e+05   -2.76970e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97612e+04   -2.87180e+06    5.65383e+05   -2.30642e+06    7.33638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.07677e+02    1.74901e+01    4.79139e-06


DD  step 71239999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       71240000   142480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44605e+03    2.34975e+04    1.66946e+04    1.37023e+03   -4.26130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28703e+03    1.41184e+05    4.72632e+05   -2.77329e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94219e+04   -2.87224e+06    5.65809e+05   -2.30643e+06    7.33702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.08216e+02    2.77057e+01    4.65920e-06


DD  step 71244999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       71245000   142490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69104e+03    2.37742e+04    1.66384e+04    1.41427e+03   -4.18423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12215e+03    1.41056e+05    4.73124e+05   -2.76914e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95161e+04   -2.87171e+06    5.67537e+05   -2.30417e+06    7.33769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.07593e+02   -3.73511e+01    4.72249e-06


DD  step 71249999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       71250000   142500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25067e+03    2.40179e+04    1.64199e+04    1.41553e+03   -4.18769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14604e+03    1.41234e+05    4.73954e+05   -2.77481e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94807e+04   -2.87189e+06    5.64332e+05   -2.30756e+06    7.33838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.08444e+02    3.05042e+01    4.70881e-06


DD  step 71254999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       71255000   142510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52546e+03    2.42947e+04    1.64502e+04    1.50924e+03   -4.19557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42073e+03    1.40982e+05    4.70905e+05   -2.77230e+04   -3.52374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95634e+04   -2.86600e+06    5.66080e+05   -2.29992e+06    7.33905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.08067e+02    5.20134e+01    4.81274e-06


DD  step 71259999  vol min/aver 0.686  load imb.: force  4.2%  pme mesh/force 0.602
           Step           Time
       71260000   142520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56950e+03    2.40978e+04    1.66812e+04    1.40200e+03   -4.21759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19026e+03    1.41119e+05    4.76745e+05   -2.77068e+04   -3.53652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92692e+04   -2.87337e+06    5.66303e+05   -2.30706e+06    7.33974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.07824e+02    7.99932e+01    4.62390e-06


DD  step 71264999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       71265000   142530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70752e+03    2.40542e+04    1.67336e+04    1.40896e+03   -4.30903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03522e+03    1.41165e+05    4.73102e+05   -2.77035e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96524e+04   -2.87087e+06    5.62144e+05   -2.30873e+06    7.34043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08142e+02   -2.07774e+02   -8.33823e+01    4.70116e-06


DD  step 71269999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       71270000   142540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31034e+03    2.42872e+04    1.67045e+04    1.29672e+03   -4.20538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30966e+03    1.41348e+05    4.73483e+05   -2.77409e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92950e+04   -2.87249e+06    5.66721e+05   -2.30577e+06    7.34106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10651e+02   -2.08336e+02   -3.31969e+00    4.65085e-06

Writing checkpoint, step 71270100 at Wed Sep 13 04:31:54 2023



DD  step 71274999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       71275000   142550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48375e+03    2.35133e+04    1.66600e+04    1.46111e+03   -4.25850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41937e+03    1.41457e+05    4.70522e+05   -2.76695e+04   -3.52626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94314e+04   -2.86924e+06    5.62505e+05   -2.30673e+06    7.34179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08340e+02   -2.07266e+02   -8.12531e+01    4.73211e-06


DD  step 71279999  vol min/aver 0.679  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       71280000   142560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51959e+03    2.36989e+04    1.64385e+04    1.47032e+03   -4.35773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22768e+03    1.41932e+05    4.72558e+05   -2.76975e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95418e+04   -2.86888e+06    5.65184e+05   -2.30370e+06    7.34243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.07685e+02    9.28484e+00    4.68768e-06


DD  step 71284999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       71285000   142570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77204e+03    2.38149e+04    1.63086e+04    1.38300e+03   -4.26574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23500e+03    1.41296e+05    4.73862e+05   -2.77432e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95044e+04   -2.87294e+06    5.66431e+05   -2.30651e+06    7.34314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.08370e+02    1.39761e+01    4.63593e-06


DD  step 71289999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       71290000   142580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68182e+03    2.39422e+04    1.67862e+04    1.34957e+03   -4.30256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23492e+03    1.41211e+05    4.73442e+05   -2.77303e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94461e+04   -2.86795e+06    5.68120e+05   -2.29983e+06    7.34378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11418e+02   -2.08176e+02    1.02941e+01    4.65399e-06


DD  step 71294999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       71295000   142590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44207e+03    2.40477e+04    1.67451e+04    1.50047e+03   -4.39897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31058e+03    1.41166e+05    4.70170e+05   -2.76742e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96904e+04   -2.87171e+06    5.62596e+05   -2.30911e+06    7.34449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08390e+02   -2.07335e+02   -8.61843e+01    4.68566e-06


DD  step 71299999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       71300000   142600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62883e+03    2.38142e+04    1.65644e+04    1.41207e+03   -4.27681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25938e+03    1.41044e+05    4.74794e+05   -2.77023e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97746e+04   -2.86929e+06    5.64017e+05   -2.30527e+06    7.34516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.07757e+02    4.44977e+01    4.70349e-06


DD  step 71304999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       71305000   142610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61915e+03    2.38273e+04    1.62462e+04    1.39258e+03   -4.12868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23149e+03    1.40854e+05    4.75148e+05   -2.77234e+04   -3.53456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93278e+04   -2.87377e+06    5.66101e+05   -2.30766e+06    7.34579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.08073e+02    6.41588e+00    4.71282e-06


DD  step 71309999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       71310000   142620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52436e+03    2.37722e+04    1.62569e+04    1.43167e+03   -4.21881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25905e+03    1.41719e+05    4.72124e+05   -2.77373e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96014e+04   -2.87079e+06    5.64229e+05   -2.30656e+06    7.34649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.08282e+02   -2.61370e+01    4.62613e-06


DD  step 71314999  vol min/aver 0.678  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       71315000   142630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33665e+03    2.43555e+04    1.65149e+04    1.46055e+03   -4.18352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23461e+03    1.41108e+05    4.68399e+05   -2.77371e+04   -3.52318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93403e+04   -2.86835e+06    5.66344e+05   -2.30201e+06    7.34712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.08278e+02   -4.04235e+01    4.82822e-06


DD  step 71319999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.573
           Step           Time
       71320000   142640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64661e+03    2.38690e+04    1.64910e+04    1.44436e+03   -4.34574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14983e+03    1.41139e+05    4.74401e+05   -2.77003e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93865e+04   -2.87169e+06    5.64724e+05   -2.30696e+06    7.34780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.07726e+02    2.46837e+01    4.78628e-06


DD  step 71324999  vol min/aver 0.689  load imb.: force  3.7%  pme mesh/force 0.577
           Step           Time
       71325000   142650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52998e+03    2.40786e+04    1.65523e+04    1.43661e+03   -4.19286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28671e+03    1.41223e+05    4.71245e+05   -2.77330e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93038e+04   -2.87186e+06    5.65908e+05   -2.30595e+06    7.34852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.08217e+02   -1.15927e+01    4.72507e-06


DD  step 71329999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       71330000   142660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61178e+03    2.40945e+04    1.66519e+04    1.47399e+03   -4.19677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18065e+03    1.41486e+05    4.74834e+05   -2.76638e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97464e+04   -2.86586e+06    5.66192e+05   -2.29967e+06    7.34918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.07181e+02    1.35050e+01    4.77912e-06


DD  step 71334999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       71335000   142670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49844e+03    2.43320e+04    1.66788e+04    1.43351e+03   -4.37627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36233e+03    1.40848e+05    4.70041e+05   -2.76930e+04   -3.52559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94585e+04   -2.86901e+06    5.64165e+05   -2.30485e+06    7.34984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.07617e+02   -2.32624e+01    4.62511e-06


DD  step 71339999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       71340000   142680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70563e+03    2.41566e+04    1.66223e+04    1.36564e+03   -4.36056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22446e+03    1.41708e+05    4.70822e+05   -2.77453e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94218e+04   -2.86878e+06    5.64570e+05   -2.30421e+06    7.35045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.08401e+02   -3.15081e+01    4.78137e-06


DD  step 71344999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       71345000   142690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32744e+03    2.38216e+04    1.63601e+04    1.45043e+03   -4.31304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12789e+03    1.41384e+05    4.74372e+05   -2.76962e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92116e+04   -2.87260e+06    5.65579e+05   -2.30702e+06    7.35109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.07665e+02    5.53982e+01    4.76802e-06


DD  step 71349999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       71350000   142700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51415e+03    2.39935e+04    1.65380e+04    1.46925e+03   -4.27510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28590e+03    1.41608e+05    4.71933e+05   -2.77588e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95204e+04   -2.87116e+06    5.63979e+05   -2.30718e+06    7.35180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.08603e+02   -8.47404e+00    4.66680e-06


DD  step 71354999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       71355000   142710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62658e+03    2.41695e+04    1.63184e+04    1.33688e+03   -4.07426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30817e+03    1.41367e+05    4.72153e+05   -2.77272e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93689e+04   -2.86869e+06    5.67492e+05   -2.30120e+06    7.35243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11074e+02   -2.08130e+02    7.15883e+01    4.82738e-06


DD  step 71359999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       71360000   142720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51635e+03    2.36861e+04    1.67242e+04    1.48227e+03   -4.21863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32371e+03    1.41307e+05    4.71648e+05   -2.77047e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91876e+04   -2.87191e+06    5.65671e+05   -2.30623e+06    7.35312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.07793e+02   -3.44367e+01    4.60398e-06


DD  step 71364999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       71365000   142730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69582e+03    2.41672e+04    1.65925e+04    1.41484e+03   -4.17554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37262e+03    1.41130e+05    4.75413e+05   -2.77197e+04   -3.53422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94061e+04   -2.87192e+06    5.66699e+05   -2.30522e+06    7.35381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.08017e+02    7.97384e+01    4.65017e-06


DD  step 71369999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       71370000   142740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47502e+03    2.39044e+04    1.67269e+04    1.49899e+03   -4.37440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39870e+03    1.41495e+05    4.74513e+05   -2.77304e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95462e+04   -2.87031e+06    5.67336e+05   -2.30298e+06    7.35444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10988e+02   -2.08178e+02    8.84238e+01    4.69983e-06


DD  step 71374999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       71375000   142750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51377e+03    2.36830e+04    1.66382e+04    1.49618e+03   -4.22638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31691e+03    1.41491e+05    4.73749e+05   -2.77240e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96799e+04   -2.86959e+06    5.67293e+05   -2.30230e+06    7.35508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10964e+02   -2.08082e+02    6.52456e+01    4.81519e-06


DD  step 71379999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       71380000   142760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61537e+03    2.36680e+04    1.63903e+04    1.48356e+03   -4.17337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19739e+03    1.41325e+05    4.74629e+05   -2.77200e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96135e+04   -2.87201e+06    5.66134e+05   -2.30587e+06    7.35576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.08021e+02    2.38171e+01    4.80439e-06


DD  step 71384999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       71385000   142770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41339e+03    2.35992e+04    1.62981e+04    1.46079e+03   -4.12637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11034e+03    1.41320e+05    4.73101e+05   -2.77371e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92727e+04   -2.87218e+06    5.65156e+05   -2.30703e+06    7.35644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.08278e+02   -1.46871e+01    4.78341e-06


DD  step 71389999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       71390000   142780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51861e+03    2.39459e+04    1.66481e+04    1.38435e+03   -4.23307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09783e+03    1.41434e+05    4.72251e+05   -2.77132e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96165e+04   -2.87142e+06    5.64878e+05   -2.30655e+06    7.35715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.07920e+02   -1.19825e+01    4.71724e-06


DD  step 71394999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       71395000   142790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54626e+03    2.37005e+04    1.67582e+04    1.39405e+03   -4.22368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45068e+03    1.41410e+05    4.74521e+05   -2.76880e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94807e+04   -2.87097e+06    5.65640e+05   -2.30533e+06    7.35781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.07542e+02    3.42397e+01    4.58609e-06

Writing checkpoint, step 71399750 at Wed Sep 13 04:46:54 2023



DD  step 71399999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       71400000   142800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45864e+03    2.33655e+04    1.65017e+04    1.45365e+03   -4.29749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41856e+03    1.41812e+05    4.73266e+05   -2.76820e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94078e+04   -2.87086e+06    5.63651e+05   -2.30721e+06    7.35845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08968e+02   -2.07452e+02    1.37871e+01    4.85536e-06


DD  step 71404999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       71405000   142810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51763e+03    2.45281e+04    1.64765e+04    1.50948e+03   -4.37944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43145e+03    1.40699e+05    4.72860e+05   -2.77557e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94627e+04   -2.86954e+06    5.65500e+05   -2.30404e+06    7.35915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.08558e+02    3.51240e+01    4.75608e-06


DD  step 71409999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       71410000   142820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48849e+03    2.36308e+04    1.65803e+04    1.40465e+03   -4.22994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23423e+03    1.41283e+05    4.75062e+05   -2.77209e+04   -3.53291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95372e+04   -2.87164e+06    5.64252e+05   -2.30739e+06    7.35981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.08035e+02    2.93290e+01    4.65294e-06


DD  step 71414999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       71415000   142830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52007e+03    2.42977e+04    1.65303e+04    1.54257e+03   -4.30193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32062e+03    1.41441e+05    4.69127e+05   -2.76929e+04   -3.52259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94469e+04   -2.86635e+06    5.64956e+05   -2.30140e+06    7.36042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.07615e+02   -1.35484e+01    4.77544e-06


DD  step 71419999  vol min/aver 0.673  load imb.: force  4.2%  pme mesh/force 0.587
           Step           Time
       71420000   142840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40748e+03    2.45009e+04    1.65698e+04    1.53650e+03   -4.29458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23286e+03    1.41764e+05    4.72007e+05   -2.76988e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97062e+04   -2.86964e+06    5.67481e+05   -2.30216e+06    7.36113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11067e+02   -2.07705e+02   -6.42297e+01    4.59654e-06


DD  step 71424999  vol min/aver 0.695  load imb.: force  1.9%  pme mesh/force 0.569
           Step           Time
       71425000   142850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74685e+03    2.38579e+04    1.65523e+04    1.41876e+03   -4.32090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26478e+03    1.41053e+05    4.70688e+05   -2.76903e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94127e+04   -2.87204e+06    5.65196e+05   -2.30684e+06    7.36176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.07577e+02   -7.42888e+01    4.66071e-06


DD  step 71429999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       71430000   142860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59272e+03    2.43002e+04    1.64011e+04    1.42015e+03   -4.25682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15130e+03    1.41336e+05    4.73461e+05   -2.77152e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96543e+04   -2.86973e+06    5.63475e+05   -2.30625e+06    7.36243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08872e+02   -2.07950e+02    3.64615e+00    4.63667e-06


DD  step 71434999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       71435000   142870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58395e+03    2.35498e+04    1.66758e+04    1.39267e+03   -4.20463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38823e+03    1.41420e+05    4.72052e+05   -2.76764e+04   -3.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.86887e+06    5.63391e+05   -2.30548e+06    7.36312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08826e+02   -2.07368e+02   -4.08233e+01    4.72599e-06


DD  step 71439999  vol min/aver 0.663  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       71440000   142880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43841e+03    2.40283e+04    1.66586e+04    1.43407e+03   -4.17639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13220e+03    1.40895e+05    4.71879e+05   -2.76788e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97243e+04   -2.87032e+06    5.63744e+05   -2.30657e+06    7.36374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09019e+02   -2.07405e+02   -2.99061e+01    4.56732e-06


DD  step 71444999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       71445000   142890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45954e+03    2.43400e+04    1.65868e+04    1.44827e+03   -4.25875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21964e+03    1.41414e+05    4.70782e+05   -2.76461e+04   -3.52571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94198e+04   -2.86795e+06    5.65881e+05   -2.30207e+06    7.36442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.06915e+02   -5.76114e+01    4.74102e-06


DD  step 71449999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       71450000   142900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67618e+03    2.35266e+04    1.66302e+04    1.46033e+03   -4.19571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25731e+03    1.41860e+05    4.72359e+05   -2.77132e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92965e+04   -2.87085e+06    5.64182e+05   -2.30667e+06    7.36507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09259e+02   -2.07921e+02   -2.55986e+01    4.62496e-06


DD  step 71454999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       71455000   142910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65694e+03    2.38838e+04    1.64427e+04    1.42403e+03   -4.30120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16341e+03    1.41290e+05    4.77203e+05   -2.76995e+04   -3.53654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95129e+04   -2.87296e+06    5.64501e+05   -2.30846e+06    7.36570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09434e+02   -2.07715e+02    4.73915e+01    4.66226e-06


DD  step 71459999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       71460000   142920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44122e+03    2.33756e+04    1.66938e+04    1.38664e+03   -4.31457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28512e+03    1.42059e+05    4.72984e+05   -2.77005e+04   -3.53266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93257e+04   -2.87313e+06    5.67308e+05   -2.30582e+06    7.36630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10973e+02   -2.07730e+02   -3.79933e+00    4.61290e-06


DD  step 71464999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       71465000   142930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49126e+03    2.40239e+04    1.68176e+04    1.44536e+03   -4.22645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33980e+03    1.41962e+05    4.70831e+05   -2.77241e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93785e+04   -2.87151e+06    5.64987e+05   -2.30653e+06    7.36707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.08083e+02    9.98322e-01    4.59220e-06


DD  step 71469999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       71470000   142940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26823e+03    2.38176e+04    1.65815e+04    1.42960e+03   -4.20635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31902e+03    1.41530e+05    4.72958e+05   -2.77251e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92982e+04   -2.87182e+06    5.66608e+05   -2.30522e+06    7.36773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.08099e+02    2.26836e+01    4.80685e-06


DD  step 71474999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       71475000   142950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45951e+03    2.36606e+04    1.66247e+04    1.45785e+03   -4.31736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25988e+03    1.40919e+05    4.72062e+05   -2.76692e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97306e+04   -2.87063e+06    5.65511e+05   -2.30512e+06    7.36834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.07261e+02   -3.99928e+01    4.81669e-06


DD  step 71479999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.586
           Step           Time
       71480000   142960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37057e+03    2.40259e+04    1.64051e+04    1.28672e+03   -4.19849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14572e+03    1.41083e+05    4.74013e+05   -2.77034e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92686e+04   -2.87248e+06    5.61972e+05   -2.31051e+06    7.36907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08048e+02   -2.07772e+02   -1.46848e+01    4.65244e-06


DD  step 71484999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       71485000   142970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46903e+03    2.39572e+04    1.65737e+04    1.43064e+03   -4.19487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32988e+03    1.41526e+05    4.76210e+05   -2.77620e+04   -3.53648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94094e+04   -2.87353e+06    5.66597e+05   -2.30693e+06    7.36974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.08652e+02    9.70552e+01    4.68390e-06


DD  step 71489999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       71490000   142980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77801e+03    2.38256e+04    1.64304e+04    1.45911e+03   -4.31428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29264e+03    1.41382e+05    4.72611e+05   -2.76952e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95018e+04   -2.86976e+06    5.64019e+05   -2.30574e+06    7.37043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09170e+02   -2.07650e+02   -2.08654e+01    4.68181e-06


DD  step 71494999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       71495000   142990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88221e+03    2.40367e+04    1.62695e+04    1.38709e+03   -4.19555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24993e+03    1.41004e+05    4.73591e+05   -2.77255e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92595e+04   -2.86930e+06    5.66124e+05   -2.30317e+06    7.37107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.08105e+02    7.06355e+00    4.69332e-06


DD  step 71499999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       71500000   143000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47775e+03    2.36112e+04    1.65623e+04    1.47763e+03   -4.14234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27739e+03    1.41971e+05    4.73961e+05   -2.77035e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95419e+04   -2.86974e+06    5.64894e+05   -2.30484e+06    7.37168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.07775e+02    2.81536e+01    4.76598e-06


DD  step 71504999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       71505000   143010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53055e+03    2.39513e+04    1.65793e+04    1.46591e+03   -4.19525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15429e+03    1.41682e+05    4.71767e+05   -2.76985e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96110e+04   -2.87154e+06    5.65759e+05   -2.30578e+06    7.37237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.07699e+02   -7.48001e+01    4.68909e-06


DD  step 71509999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       71510000   143020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58499e+03    2.37191e+04    1.64446e+04    1.39462e+03   -4.16341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32048e+03    1.41459e+05    4.72767e+05   -2.77756e+04   -3.53559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93536e+04   -2.87648e+06    5.64189e+05   -2.31229e+06    7.37310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.08856e+02    1.48524e+01    4.76975e-06


DD  step 71514999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       71515000   143030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51820e+03    2.40716e+04    1.63802e+04    1.46131e+03   -4.18200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33902e+03    1.41532e+05    4.69223e+05   -2.76939e+04   -3.52392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94673e+04   -2.86780e+06    5.67099e+05   -2.30070e+06    7.37369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.07631e+02   -5.54467e+01    4.84352e-06


DD  step 71519999  vol min/aver 0.709  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       71520000   143040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61188e+03    2.39723e+04    1.65622e+04    1.40129e+03   -4.33372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26524e+03    1.41429e+05    4.71602e+05   -2.76910e+04   -3.52668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97855e+04   -2.86807e+06    5.67532e+05   -2.30054e+06    7.37437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11096e+02   -2.07588e+02   -2.01967e+01    4.76595e-06


DD  step 71524999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       71525000   143050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58211e+03    2.36079e+04    1.66352e+04    1.38757e+03   -4.26816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25357e+03    1.41484e+05    4.75379e+05   -2.77691e+04   -3.53458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95437e+04   -2.87274e+06    5.64343e+05   -2.30840e+06    7.37505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.08759e+02    1.07342e+02    4.74981e-06

Writing checkpoint, step 71529200 at Wed Sep 13 05:01:54 2023



DD  step 71529999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       71530000   143060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27586e+03    2.38245e+04    1.66762e+04    1.44514e+03   -4.29822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29651e+03    1.41710e+05    4.74162e+05   -2.77337e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91985e+04   -2.87192e+06    5.66170e+05   -2.30575e+06    7.37570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.08228e+02    4.67286e+01    4.82312e-06


DD  step 71534999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       71535000   143070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54435e+03    2.33215e+04    1.65072e+04    1.42214e+03   -4.25816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30190e+03    1.41848e+05    4.74624e+05   -2.77223e+04   -3.53549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92322e+04   -2.87467e+06    5.65425e+05   -2.30925e+06    7.37636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.08056e+02    6.51123e+00    4.79973e-06


DD  step 71539999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       71540000   143080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64366e+03    2.41866e+04    1.64207e+04    1.42719e+03   -4.38778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26977e+03    1.41250e+05    4.73400e+05   -2.77453e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93834e+04   -2.86913e+06    5.66174e+05   -2.30296e+06    7.37706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.08401e+02    8.76260e+01    4.67004e-06


DD  step 71544999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.570
           Step           Time
       71545000   143090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50861e+03    2.39401e+04    1.64769e+04    1.35584e+03   -4.13934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28241e+03    1.41199e+05    4.73447e+05   -2.77008e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.86816e+06    5.66285e+05   -2.30187e+06    7.37768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.07734e+02    4.61005e+01    4.78984e-06


DD  step 71549999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       71550000   143100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45321e+03    2.40581e+04    1.65121e+04    1.43196e+03   -4.16562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19376e+03    1.41354e+05    4.74757e+05   -2.76753e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95091e+04   -2.87150e+06    5.63880e+05   -2.30762e+06    7.37839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.07352e+02   -2.74379e+01    4.62689e-06


DD  step 71554999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       71555000   143110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35295e+03    2.41026e+04    1.67171e+04    1.52074e+03   -4.17429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24855e+03    1.41452e+05    4.73287e+05   -2.76916e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95778e+04   -2.86934e+06    5.66026e+05   -2.30332e+06    7.37902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.07597e+02   -3.16599e+00    4.72804e-06


DD  step 71559999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       71560000   143120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36957e+03    2.38585e+04    1.67321e+04    1.35361e+03   -4.29337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27360e+03    1.41254e+05    4.72854e+05   -2.77411e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94360e+04   -2.87256e+06    5.65423e+05   -2.30713e+06    7.37971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.08338e+02   -2.76969e+01    4.64586e-06


DD  step 71564999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       71565000   143130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49461e+03    2.38302e+04    1.66100e+04    1.52438e+03   -4.24220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21139e+03    1.41365e+05    4.76339e+05   -2.77427e+04   -3.53545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94768e+04   -2.87258e+06    5.65149e+05   -2.30743e+06    7.38036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.08362e+02    8.04595e+01    4.67251e-06


DD  step 71569999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       71570000   143140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63254e+03    2.39972e+04    1.65039e+04    1.41931e+03   -4.16296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25238e+03    1.41776e+05    4.72477e+05   -2.77541e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92957e+04   -2.87013e+06    5.64398e+05   -2.30573e+06    7.38107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.08533e+02    1.19834e+01    4.67299e-06


DD  step 71574999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       71575000   143150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38979e+03    2.38484e+04    1.66551e+04    1.41323e+03   -4.18014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20768e+03    1.41172e+05    4.73080e+05   -2.76869e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95982e+04   -2.86774e+06    5.65242e+05   -2.30249e+06    7.38169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.07526e+02    6.36119e+00    4.70150e-06


DD  step 71579999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       71580000   143160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41802e+03    2.39120e+04    1.61804e+04    1.36378e+03   -4.03196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39236e+03    1.41461e+05    4.70319e+05   -2.77586e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94086e+04   -2.87346e+06    5.65219e+05   -2.30824e+06    7.38240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.08601e+02   -4.79704e+01    4.74784e-06


DD  step 71584999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       71585000   143170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44127e+03    2.37301e+04    1.65965e+04    1.39427e+03   -4.19800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27035e+03    1.41722e+05    4.76550e+05   -2.77169e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94439e+04   -2.87040e+06    5.65560e+05   -2.30484e+06    7.38301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.07976e+02    1.01443e+02    4.63485e-06


DD  step 71589999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       71590000   143180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56342e+03    2.40063e+04    1.66299e+04    1.40579e+03   -4.27104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38139e+03    1.41543e+05    4.70138e+05   -2.76867e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94860e+04   -2.87035e+06    5.67078e+05   -2.30327e+06    7.38366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.07524e+02   -2.79276e+01    4.75390e-06


DD  step 71594999  vol min/aver 0.689  load imb.: force  3.6%  pme mesh/force 0.564
           Step           Time
       71595000   143190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60345e+03    2.40634e+04    1.65629e+04    1.34929e+03   -4.41596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31284e+03    1.40775e+05    4.72590e+05   -2.76601e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96073e+04   -2.87102e+06    5.65586e+05   -2.30543e+06    7.38435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.07124e+02   -3.79675e+01    4.78232e-06


DD  step 71599999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       71600000   143200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34637e+03    2.40992e+04    1.67262e+04    1.46374e+03   -4.33255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36449e+03    1.41599e+05    4.71638e+05   -2.76692e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96778e+04   -2.86705e+06    5.66240e+05   -2.30081e+06    7.38503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.07261e+02    1.64238e+01    4.87470e-06


DD  step 71604999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       71605000   143210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28820e+03    2.37656e+04    1.65109e+04    1.48223e+03   -4.18959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32399e+03    1.41068e+05    4.75143e+05   -2.76895e+04   -3.53830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94826e+04   -2.87712e+06    5.66516e+05   -2.31060e+06    7.38571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.07565e+02    1.43082e-01    4.70520e-06


DD  step 71609999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.576
           Step           Time
       71610000   143220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49981e+03    2.37992e+04    1.64988e+04    1.40872e+03   -4.14458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34970e+03    1.41786e+05    4.75272e+05   -2.77191e+04   -3.53689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96935e+04   -2.87444e+06    5.67619e+05   -2.30682e+06    7.38639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11143e+02   -2.08009e+02    4.06086e+01    4.76535e-06


DD  step 71614999  vol min/aver 0.658  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       71615000   143230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40944e+03    2.40194e+04    1.65417e+04    1.50135e+03   -4.23214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28638e+03    1.41531e+05    4.74448e+05   -2.77067e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95205e+04   -2.87032e+06    5.64958e+05   -2.30536e+06    7.38708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.07823e+02    1.01738e+02    4.78777e-06


DD  step 71619999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       71620000   143240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55700e+03    2.36750e+04    1.67608e+04    1.36255e+03   -4.22536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20033e+03    1.41590e+05    4.74578e+05   -2.77020e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96961e+04   -2.87085e+06    5.62993e+05   -2.30786e+06    7.38775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08608e+02   -2.07752e+02    1.40675e+00    4.65381e-06


DD  step 71624999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       71625000   143250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31006e+03    2.37225e+04    1.64998e+04    1.35121e+03   -4.22718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21893e+03    1.41478e+05    4.72218e+05   -2.76493e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93913e+04   -2.87181e+06    5.63646e+05   -2.30817e+06    7.38840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08966e+02   -2.06964e+02   -5.30443e+01    4.78132e-06


DD  step 71629999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       71630000   143260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54767e+03    2.36718e+04    1.65387e+04    1.43581e+03   -4.22251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23565e+03    1.41658e+05    4.70015e+05   -2.77293e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93763e+04   -2.87119e+06    5.66301e+05   -2.30488e+06    7.38908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.08161e+02   -6.34822e+01    4.73967e-06


DD  step 71634999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       71635000   143270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67351e+03    2.35488e+04    1.65378e+04    1.42792e+03   -4.18367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33067e+03    1.41316e+05    4.71867e+05   -2.77165e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91820e+04   -2.87282e+06    5.65674e+05   -2.30715e+06    7.38973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.07969e+02   -3.33168e+01    4.80119e-06


DD  step 71639999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       71640000   143280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56200e+03    2.35912e+04    1.64850e+04    1.38504e+03   -4.22041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31355e+03    1.41895e+05    4.70806e+05   -2.76998e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93784e+04   -2.87015e+06    5.63787e+05   -2.30637e+06    7.39044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.07720e+02   -7.40934e+01    4.67258e-06


DD  step 71644999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       71645000   143290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66068e+03    2.41399e+04    1.65079e+04    1.45082e+03   -4.16855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32643e+03    1.40764e+05    4.74512e+05   -2.77014e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95413e+04   -2.86985e+06    5.65036e+05   -2.30482e+06    7.39113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.07744e+02    1.01668e+02    4.75749e-06


DD  step 71649999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       71650000   143300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76586e+03    2.37539e+04    1.64598e+04    1.47213e+03   -4.19502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29897e+03    1.41026e+05    4.71260e+05   -2.77294e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94492e+04   -2.87070e+06    5.66690e+05   -2.30401e+06    7.39171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.08163e+02   -9.63596e+00    4.72478e-06


DD  step 71654999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       71655000   143310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64025e+03    2.42974e+04    1.63378e+04    1.37079e+03   -4.13792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19684e+03    1.41296e+05    4.70770e+05   -2.77243e+04   -3.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95826e+04   -2.86819e+06    5.67795e+05   -2.30040e+06    7.39242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11240e+02   -2.08087e+02   -5.26237e+00    4.79970e-06

Writing checkpoint, step 71658800 at Wed Sep 13 05:16:54 2023



DD  step 71659999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       71660000   143320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43226e+03    2.39807e+04    1.64741e+04    1.37849e+03   -4.23557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24319e+03    1.41991e+05    4.72338e+05   -2.77625e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91735e+04   -2.87391e+06    5.64146e+05   -2.30977e+06    7.39310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.08659e+02   -1.30475e+00    4.80539e-06


DD  step 71664999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       71665000   143330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80532e+03    2.36197e+04    1.66678e+04    1.42845e+03   -4.16345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26275e+03    1.40724e+05    4.75439e+05   -2.78010e+04   -3.53579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93581e+04   -2.87444e+06    5.66651e+05   -2.30779e+06    7.39376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.09238e+02    8.28355e+01    4.67959e-06


DD  step 71669999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       71670000   143340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61229e+03    2.41312e+04    1.66619e+04    1.53664e+03   -4.16261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16988e+03    1.41377e+05    4.71760e+05   -2.77424e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93621e+04   -2.87069e+06    5.67988e+05   -2.30271e+06    7.39440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11345e+02   -2.08357e+02   -3.97664e+00    4.75254e-06


DD  step 71674999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       71675000   143350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76786e+03    2.41055e+04    1.64382e+04    1.45554e+03   -4.27317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25019e+03    1.41273e+05    4.73678e+05   -2.77566e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94103e+04   -2.87077e+06    5.64888e+05   -2.30588e+06    7.39516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.08571e+02    7.27076e+01    4.81034e-06


DD  step 71679999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       71680000   143360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56946e+03    2.37904e+04    1.64325e+04    1.49494e+03   -4.29953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20317e+03    1.41454e+05    4.74359e+05   -2.77576e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.87163e+06    5.64594e+05   -2.30703e+06    7.39582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.08587e+02    6.98485e+01    4.83379e-06


DD  step 71684999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       71685000   143370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47871e+03    2.38449e+04    1.64769e+04    1.40561e+03   -4.17764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43784e+03    1.41226e+05    4.71901e+05   -2.76388e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97489e+04   -2.86898e+06    5.64692e+05   -2.30428e+06    7.39644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.06807e+02   -2.03105e+01    4.89604e-06


DD  step 71689999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       71690000   143380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39805e+03    2.38600e+04    1.67096e+04    1.52701e+03   -4.33080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30809e+03    1.41265e+05    4.73127e+05   -2.77320e+04   -3.53192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94933e+04   -2.87230e+06    5.65256e+05   -2.30704e+06    7.39708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.08201e+02   -1.10531e+01    4.82780e-06


DD  step 71694999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       71695000   143390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46180e+03    2.40366e+04    1.66696e+04    1.47386e+03   -4.31730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33926e+03    1.40971e+05    4.72862e+05   -2.77333e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97491e+04   -2.87214e+06    5.65456e+05   -2.30669e+06    7.39777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.08221e+02   -4.32133e+00    4.71176e-06


DD  step 71699999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       71700000   143400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53037e+03    2.40886e+04    1.62832e+04    1.40332e+03   -4.26436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18840e+03    1.40679e+05    4.67318e+05   -2.76711e+04   -3.52376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95831e+04   -2.87062e+06    5.67706e+05   -2.30291e+06    7.39840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11191e+02   -2.07290e+02   -1.31247e+02    4.83683e-06


DD  step 71704999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       71705000   143410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63824e+03    2.42197e+04    1.64322e+04    1.35992e+03   -4.27169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27236e+03    1.40675e+05    4.71982e+05   -2.77148e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.87051e+06    5.68147e+05   -2.30236e+06    7.39908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11433e+02   -2.07944e+02   -7.50122e-01    4.77832e-06


DD  step 71709999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       71710000   143420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20887e+03    2.36501e+04    1.68964e+04    1.49925e+03   -4.21063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34411e+03    1.40920e+05    4.73190e+05   -2.76929e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94487e+04   -2.87273e+06    5.66428e+05   -2.30630e+06    7.39971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.07616e+02    1.11955e+01    4.60562e-06


DD  step 71714999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       71715000   143430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66150e+03    2.35754e+04    1.65199e+04    1.42091e+03   -4.20675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32047e+03    1.40930e+05    4.72634e+05   -2.77046e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91970e+04   -2.86961e+06    5.63773e+05   -2.30584e+06    7.40040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09035e+02   -2.07792e+02    2.37902e+01    4.77134e-06


DD  step 71719999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       71720000   143440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79137e+03    2.38051e+04    1.66724e+04    1.35717e+03   -4.22228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37873e+03    1.40979e+05    4.66871e+05   -2.76756e+04   -3.52187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94681e+04   -2.86845e+06    5.64661e+05   -2.30379e+06    7.40109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.07356e+02   -1.57537e+02    4.67749e-06


DD  step 71724999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       71725000   143450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40500e+03    2.38767e+04    1.65158e+04    1.37651e+03   -4.23946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36777e+03    1.41036e+05    4.70644e+05   -2.77084e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95141e+04   -2.87197e+06    5.64178e+05   -2.30779e+06    7.40179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.07848e+02   -5.96262e+01    4.72241e-06


DD  step 71729999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       71730000   143460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74791e+03    2.40817e+04    1.64796e+04    1.41180e+03   -4.14911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27486e+03    1.40961e+05    4.74053e+05   -2.77169e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95404e+04   -2.86990e+06    5.62506e+05   -2.30740e+06    7.40248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08341e+02   -2.07975e+02    5.35060e+01    4.56465e-06


DD  step 71734999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       71735000   143470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77202e+03    2.41725e+04    1.65351e+04    1.43848e+03   -4.22632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21901e+03    1.40808e+05    4.70445e+05   -2.76844e+04   -3.52498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95823e+04   -2.86792e+06    5.66096e+05   -2.30183e+06    7.40315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.07489e+02   -8.61740e+00    4.84507e-06


DD  step 71739999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       71740000   143480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21583e+03    2.40980e+04    1.66338e+04    1.38454e+03   -4.36609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26194e+03    1.41382e+05    4.73311e+05   -2.77037e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95256e+04   -2.87252e+06    5.64940e+05   -2.30758e+06    7.40380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.07778e+02   -5.90192e+00    4.84709e-06


DD  step 71744999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       71745000   143490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33471e+03    2.38257e+04    1.65243e+04    1.46494e+03   -4.20459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27768e+03    1.41340e+05    4.71204e+05   -2.77283e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96566e+04   -2.87162e+06    5.64290e+05   -2.30733e+06    7.40450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09319e+02   -2.08147e+02    4.50575e+00    4.59005e-06


DD  step 71749999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       71750000   143500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45886e+03    2.32766e+04    1.65936e+04    1.41361e+03   -4.21836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26973e+03    1.41984e+05    4.73234e+05   -2.77022e+04   -3.53275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95472e+04   -2.87289e+06    5.63869e+05   -2.30902e+06    7.40513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.07755e+02   -4.23697e+01    4.62736e-06


DD  step 71754999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       71755000   143510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65210e+03    2.41793e+04    1.66183e+04    1.42285e+03   -4.29968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30212e+03    1.40997e+05    4.72518e+05   -2.77064e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94699e+04   -2.86902e+06    5.65550e+05   -2.30347e+06    7.40581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07818e+02    4.54501e+00    4.67787e-06


DD  step 71759999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       71760000   143520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65577e+03    2.36834e+04    1.66454e+04    1.48136e+03   -4.25593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24083e+03    1.41314e+05    4.72979e+05   -2.76687e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95487e+04   -2.87078e+06    5.66030e+05   -2.30475e+06    7.40652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.07253e+02   -4.47502e+01    4.79515e-06


DD  step 71764999  vol min/aver 0.686  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       71765000   143530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47158e+03    2.39997e+04    1.65666e+04    1.39237e+03   -4.31441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32112e+03    1.41764e+05    4.72512e+05   -2.76848e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97719e+04   -2.86931e+06    5.68213e+05   -2.30110e+06    7.40715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11469e+02   -2.07494e+02   -3.99649e+00    4.82440e-06


DD  step 71769999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       71770000   143540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74438e+03    2.38343e+04    1.67789e+04    1.44345e+03   -4.30515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16323e+03    1.41171e+05    4.73798e+05   -2.77070e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96487e+04   -2.87069e+06    5.64164e+05   -2.30653e+06    7.40791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09249e+02   -2.07828e+02    1.98048e+00    4.77305e-06


DD  step 71774999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       71775000   143550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61721e+03    2.36138e+04    1.66942e+04    1.46806e+03   -4.23512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18436e+03    1.41241e+05    4.73257e+05   -2.77138e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96694e+04   -2.86860e+06    5.65434e+05   -2.30316e+06    7.40850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.07928e+02    5.43938e+01    4.69301e-06


DD  step 71779999  vol min/aver 0.715  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       71780000   143560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55208e+03    2.35295e+04    1.65647e+04    1.42908e+03   -4.19917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26285e+03    1.40784e+05    4.72086e+05   -2.78107e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95574e+04   -2.87369e+06    5.66783e+05   -2.30690e+06    7.40914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.09384e+02    4.76886e+01    4.68155e-06


DD  step 71784999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       71785000   143570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58598e+03    2.38496e+04    1.67323e+04    1.46179e+03   -4.17679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11216e+03    1.41015e+05    4.71707e+05   -2.77037e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95123e+04   -2.86950e+06    5.64126e+05   -2.30537e+06    7.40986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09229e+02   -2.07778e+02   -6.01168e+01    4.74025e-06

Writing checkpoint, step 71788400 at Wed Sep 13 05:31:54 2023



DD  step 71789999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       71790000   143580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70333e+03    2.40224e+04    1.63202e+04    1.38376e+03   -4.27101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17718e+03    1.40997e+05    4.73979e+05   -2.77556e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87085e+06    5.67159e+05   -2.30369e+06    7.41056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10891e+02   -2.08557e+02    2.95178e+01    4.77296e-06


DD  step 71794999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       71795000   143590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76341e+03    2.41077e+04    1.65862e+04    1.44852e+03   -4.11956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13519e+03    1.41371e+05    4.71556e+05   -2.77199e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92484e+04   -2.86896e+06    5.66170e+05   -2.30279e+06    7.41122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.08021e+02   -1.13545e+01    4.70845e-06


DD  step 71799999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       71800000   143600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84370e+03    2.38575e+04    1.65070e+04    1.42957e+03   -4.28070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12615e+03    1.41562e+05    4.72372e+05   -2.77514e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93518e+04   -2.87046e+06    5.66184e+05   -2.30428e+06    7.41196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.08493e+02   -5.73277e+01    4.75260e-06


DD  step 71804999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       71805000   143610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67877e+03    2.41674e+04    1.68509e+04    1.49858e+03   -4.31968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19044e+03    1.40943e+05    4.73672e+05   -2.76849e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93298e+04   -2.87106e+06    5.66453e+05   -2.30461e+06    7.41259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.07496e+02   -2.74719e+00    4.72061e-06


DD  step 71809999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       71810000   143620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33824e+03    2.38566e+04    1.64009e+04    1.36317e+03   -4.21647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48428e+03    1.41409e+05    4.71605e+05   -2.77238e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94290e+04   -2.87071e+06    5.65185e+05   -2.30553e+06    7.41322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.08079e+02    8.90625e+00    4.77383e-06


DD  step 71814999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       71815000   143630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38002e+03    2.41763e+04    1.68623e+04    1.55263e+03   -4.33108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37946e+03    1.41694e+05    4.72141e+05   -2.76783e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96317e+04   -2.86998e+06    5.65041e+05   -2.30493e+06    7.41389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.07397e+02   -1.61094e+01    4.91717e-06


DD  step 71819999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       71820000   143640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24267e+03    2.36653e+04    1.64266e+04    1.37854e+03   -4.18483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49828e+03    1.41589e+05    4.70814e+05   -2.77084e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94105e+04   -2.87130e+06    5.63835e+05   -2.30747e+06    7.41461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09069e+02   -2.07848e+02   -3.76680e+01    4.80159e-06


DD  step 71824999  vol min/aver 0.693  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       71825000   143650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70488e+03    2.36385e+04    1.63761e+04    1.39051e+03   -4.13048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33916e+03    1.41087e+05    4.73199e+05   -2.76860e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94344e+04   -2.87358e+06    5.65608e+05   -2.30797e+06    7.41528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.07513e+02   -1.57456e+01    4.67304e-06


DD  step 71829999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       71830000   143660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49321e+03    2.39726e+04    1.64504e+04    1.44139e+03   -4.10413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23175e+03    1.41421e+05    4.73515e+05   -2.77198e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95370e+04   -2.87125e+06    5.66194e+05   -2.30505e+06    7.41593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.08019e+02   -4.36020e-01    4.80091e-06


DD  step 71834999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       71835000   143670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33649e+03    2.38103e+04    1.67202e+04    1.44755e+03   -4.19122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21147e+03    1.40561e+05    4.72856e+05   -2.77223e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94140e+04   -2.87230e+06    5.66432e+05   -2.30587e+06    7.41652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.08056e+02    6.58443e+00    4.76081e-06


DD  step 71839999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       71840000   143680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18949e+03    2.37074e+04    1.64902e+04    1.52575e+03   -4.28231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25203e+03    1.41023e+05    4.73119e+05   -2.77064e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94652e+04   -2.87319e+06    5.64866e+05   -2.30833e+06    7.41722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.07818e+02    8.93385e+00    4.71266e-06


DD  step 71844999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       71845000   143690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53691e+03    2.36722e+04    1.66914e+04    1.40756e+03   -4.27988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34836e+03    1.41575e+05    4.71399e+05   -2.76796e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94020e+04   -2.86948e+06    5.67332e+05   -2.30215e+06    7.41785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10986e+02   -2.07417e+02   -1.67843e+01    4.82485e-06


DD  step 71849999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       71850000   143700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39522e+03    2.41367e+04    1.67642e+04    1.44310e+03   -4.21618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30378e+03    1.41326e+05    4.68692e+05   -2.76341e+04   -3.52208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97444e+04   -2.86612e+06    5.65659e+05   -2.30046e+06    7.41861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.06736e+02   -1.41305e+02    4.58221e-06


DD  step 71854999  vol min/aver 0.704  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       71855000   143710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61960e+03    2.36704e+04    1.67207e+04    1.56478e+03   -4.28359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21896e+03    1.41673e+05    4.74885e+05   -2.77204e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93773e+04   -2.86991e+06    5.66095e+05   -2.30382e+06    7.41924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.08027e+02    1.38314e+01    4.74899e-06


DD  step 71859999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       71860000   143720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48015e+03    2.36329e+04    1.65107e+04    1.50944e+03   -4.25544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37237e+03    1.41973e+05    4.71943e+05   -2.77286e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96663e+04   -2.87121e+06    5.68420e+05   -2.30279e+06    7.41994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11582e+02   -2.08151e+02    1.69734e+01    4.83695e-06


DD  step 71864999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       71865000   143730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59804e+03    2.37545e+04    1.65038e+04    1.42778e+03   -4.28031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13026e+03    1.41299e+05    4.73972e+05   -2.77011e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98556e+04   -2.87156e+06    5.66289e+05   -2.30527e+06    7.42065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.07739e+02   -1.80863e+01    4.70941e-06


DD  step 71869999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       71870000   143740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25534e+03    2.41211e+04    1.67371e+04    1.43973e+03   -4.38454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25713e+03    1.41038e+05    4.72522e+05   -2.77425e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94772e+04   -2.87170e+06    5.65595e+05   -2.30610e+06    7.42135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.08360e+02    1.63266e+01    4.83972e-06


DD  step 71874999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       71875000   143750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43619e+03    2.41001e+04    1.66600e+04    1.51172e+03   -4.25649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14216e+03    1.41533e+05    4.70657e+05   -2.77207e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95100e+04   -2.87111e+06    5.64428e+05   -2.30668e+06    7.42201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.08032e+02   -6.60631e+01    4.81067e-06


DD  step 71879999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       71880000   143760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43530e+03    2.36448e+04    1.66255e+04    1.33331e+03   -4.20295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21847e+03    1.41566e+05    4.75037e+05   -2.77154e+04   -3.53476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93973e+04   -2.87342e+06    5.65693e+05   -2.30773e+06    7.42267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.07952e+02    5.60474e+01    4.76824e-06


DD  step 71884999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       71885000   143770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47525e+03    2.42147e+04    1.66071e+04    1.38364e+03   -4.23184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89434e+03    1.41268e+05    4.71390e+05   -2.77487e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94186e+04   -2.87186e+06    5.63098e+05   -2.30876e+06    7.42336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08665e+02   -2.08452e+02   -1.28940e+02    4.62344e-06


DD  step 71889999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       71890000   143780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81413e+03    2.40358e+04    1.66406e+04    1.42826e+03   -4.33331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15011e+03    1.41626e+05    4.73694e+05   -2.77264e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96363e+04   -2.86649e+06    5.65695e+05   -2.30079e+06    7.42407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.08117e+02    1.27257e+01    4.62412e-06


DD  step 71894999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       71895000   143790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44254e+03    2.42285e+04    1.65108e+04    1.42057e+03   -4.21234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29078e+03    1.41371e+05    4.70174e+05   -2.77817e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94454e+04   -2.87167e+06    5.63742e+05   -2.30793e+06    7.42472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09018e+02   -2.08948e+02   -1.00462e+01    4.69621e-06


DD  step 71899999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       71900000   143800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55069e+03    2.42027e+04    1.64425e+04    1.36567e+03   -4.20732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25803e+03    1.40741e+05    4.70431e+05   -2.77178e+04   -3.52613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93711e+04   -2.86969e+06    5.62576e+05   -2.30711e+06    7.42542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08379e+02   -2.07989e+02   -5.95925e+01    4.73172e-06


DD  step 71904999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       71905000   143810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62980e+03    2.37212e+04    1.65370e+04    1.37066e+03   -4.16950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35776e+03    1.41479e+05    4.71779e+05   -2.77125e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92948e+04   -2.87124e+06    5.65656e+05   -2.30558e+06    7.42604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.07909e+02   -1.79416e+01    4.69586e-06


DD  step 71909999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       71910000   143820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33084e+03    2.37125e+04    1.65740e+04    1.41025e+03   -4.25299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36168e+03    1.41495e+05    4.72036e+05   -2.77496e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93612e+04   -2.87169e+06    5.63360e+05   -2.30833e+06    7.42676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08809e+02   -2.08466e+02    3.62751e+01    4.71110e-06


DD  step 71914999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       71915000   143830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80838e+03    2.41788e+04    1.67581e+04    1.42988e+03   -4.34627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26989e+03    1.40851e+05    4.71012e+05   -2.76514e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94703e+04   -2.86816e+06    5.65314e+05   -2.30285e+06    7.42743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.06994e+02   -8.24087e+01    4.85122e-06

Writing checkpoint, step 71918050 at Wed Sep 13 05:46:54 2023



DD  step 71919999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       71920000   143840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38138e+03    2.38488e+04    1.66312e+04    1.40741e+03   -4.28834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29981e+03    1.40952e+05    4.75585e+05   -2.77336e+04   -3.53429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93938e+04   -2.87282e+06    5.63669e+05   -2.30915e+06    7.42813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08978e+02   -2.08225e+02    2.76688e+01    4.79750e-06


DD  step 71924999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       71925000   143850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32068e+03    2.40298e+04    1.65949e+04    1.34313e+03   -4.10761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25294e+03    1.41265e+05    4.69949e+05   -2.77033e+04   -3.52396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93814e+04   -2.86764e+06    5.65989e+05   -2.30165e+06    7.42872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.07771e+02   -5.03481e+01    4.89240e-06


DD  step 71929999  vol min/aver 0.716  load imb.: force  2.0%  pme mesh/force 0.572
           Step           Time
       71930000   143860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38979e+03    2.41713e+04    1.63566e+04    1.56984e+03   -4.17601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19703e+03    1.40814e+05    4.72173e+05   -2.76851e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94098e+04   -2.87215e+06    5.64089e+05   -2.30806e+06    7.42944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09208e+02   -2.07499e+02   -6.57075e+01    4.84638e-06


DD  step 71934999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       71935000   143870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39750e+03    2.39539e+04    1.66503e+04    1.45821e+03   -4.28145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32630e+03    1.41176e+05    4.70849e+05   -2.77193e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95286e+04   -2.87021e+06    5.68726e+05   -2.30148e+06    7.43004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11750e+02   -2.08012e+02   -8.33156e+00    4.88265e-06


DD  step 71939999  vol min/aver 0.702  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       71940000   143880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79975e+03    2.37921e+04    1.63755e+04    1.43565e+03   -4.19916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21337e+03    1.40879e+05    4.70582e+05   -2.76981e+04   -3.52746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94706e+04   -2.87081e+06    5.64978e+05   -2.30583e+06    7.43074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.07694e+02   -7.72489e+01    4.79084e-06


DD  step 71944999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       71945000   143890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43695e+03    2.38277e+04    1.68105e+04    1.45797e+03   -4.25546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22995e+03    1.41237e+05    4.71540e+05   -2.77090e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93493e+04   -2.87212e+06    5.67313e+05   -2.30481e+06    7.43136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10976e+02   -2.07857e+02   -4.55203e+01    4.78289e-06


DD  step 71949999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.581
           Step           Time
       71950000   143900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81544e+03    2.34146e+04    1.65000e+04    1.52539e+03   -4.20038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33227e+03    1.41126e+05    4.73695e+05   -2.77173e+04   -3.53169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94237e+04   -2.87177e+06    5.65141e+05   -2.30663e+06    7.43208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.07982e+02    2.46336e+01    4.65183e-06


DD  step 71954999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       71955000   143910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59238e+03    2.46058e+04    1.67606e+04    1.46903e+03   -4.21046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16193e+03    1.40723e+05    4.74197e+05   -2.77292e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95501e+04   -2.87013e+06    5.65998e+05   -2.30413e+06    7.43276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.08161e+02    6.85559e+01    4.70801e-06


DD  step 71959999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       71960000   143920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62422e+03    2.35895e+04    1.63840e+04    1.54477e+03   -4.29435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20376e+03    1.40990e+05    4.74472e+05   -2.76502e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93128e+04   -2.87099e+06    5.67646e+05   -2.30334e+06    7.43339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11158e+02   -2.06978e+02    2.72107e+01    4.81940e-06


DD  step 71964999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       71965000   143930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21573e+03    2.38888e+04    1.65229e+04    1.36044e+03   -4.32798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19884e+03    1.41122e+05    4.71912e+05   -2.77028e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93752e+04   -2.87254e+06    5.64139e+05   -2.30840e+06    7.43405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09236e+02   -2.07764e+02   -7.38418e+01    4.77010e-06


DD  step 71969999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       71970000   143940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85734e+03    2.41559e+04    1.67077e+04    1.44597e+03   -4.29192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16702e+03    1.40442e+05    4.76240e+05   -2.77442e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94789e+04   -2.86986e+06    5.68048e+05   -2.30181e+06    7.43476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11378e+02   -2.08385e+02    1.05788e+02    4.73517e-06


DD  step 71974999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       71975000   143950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27529e+03    2.38207e+04    1.66924e+04    1.43546e+03   -4.17928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30516e+03    1.40868e+05    4.72236e+05   -2.77094e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94221e+04   -2.87272e+06    5.64981e+05   -2.30774e+06    7.43542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.07863e+02   -2.21502e+01    4.70368e-06


DD  step 71979999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       71980000   143960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72206e+03    2.37847e+04    1.68002e+04    1.42899e+03   -4.25755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19421e+03    1.40895e+05    4.75673e+05   -2.77527e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94529e+04   -2.87131e+06    5.64502e+05   -2.30681e+06    7.43611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.08512e+02    9.92780e+01    4.82004e-06


DD  step 71984999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       71985000   143970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57090e+03    2.39566e+04    1.64606e+04    1.39605e+03   -4.13916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17826e+03    1.41269e+05    4.74168e+05   -2.77058e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92537e+04   -2.87262e+06    5.67254e+05   -2.30537e+06    7.43679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10943e+02   -2.07809e+02    4.31512e+01    4.81797e-06


DD  step 71989999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       71990000   143980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37018e+03    2.42056e+04    1.65617e+04    1.44059e+03   -4.23427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31223e+03    1.41191e+05    4.71241e+05   -2.77092e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93072e+04   -2.87337e+06    5.63777e+05   -2.30959e+06    7.43749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09037e+02   -2.07859e+02   -8.51952e+00    4.76244e-06


DD  step 71994999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       71995000   143990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56795e+03    2.39296e+04    1.66243e+04    1.47326e+03   -4.24021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10477e+03    1.41367e+05    4.73123e+05   -2.76884e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94273e+04   -2.87163e+06    5.65607e+05   -2.30603e+06    7.43812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.07548e+02   -2.52786e+01    4.69706e-06


DD  step 71999999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       72000000   144000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48058e+03    2.38613e+04    1.65463e+04    1.42215e+03   -4.30041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41359e+03    1.41587e+05    4.72174e+05   -2.77424e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96806e+04   -2.87198e+06    5.65752e+05   -2.30623e+06    7.43882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.08358e+02   -3.34736e+01    4.81880e-06


DD  step 72004999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       72005000   144010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59213e+03    2.39245e+04    1.65632e+04    1.35869e+03   -4.20572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33187e+03    1.41231e+05    4.73368e+05   -2.76854e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94305e+04   -2.86706e+06    5.65764e+05   -2.30130e+06    7.43949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.07503e+02    5.68293e+01    4.81110e-06


DD  step 72009999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       72010000   144020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50934e+03    2.40493e+04    1.64624e+04    1.37576e+03   -4.30288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32052e+03    1.41821e+05    4.71253e+05   -2.76855e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95477e+04   -2.86904e+06    5.66967e+05   -2.30207e+06    7.44010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10786e+02   -2.07506e+02    7.29674e+00    4.88564e-06


DD  step 72014999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       72015000   144030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74947e+03    2.40444e+04    1.67030e+04    1.46569e+03   -4.28446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28914e+03    1.41231e+05    4.72867e+05   -2.76742e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95857e+04   -2.86755e+06    5.65212e+05   -2.30234e+06    7.44079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.07336e+02    2.10854e+01    4.79947e-06


DD  step 72019999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       72020000   144040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32643e+03    2.38007e+04    1.67202e+04    1.46522e+03   -4.20456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18401e+03    1.41844e+05    4.71154e+05   -2.76767e+04   -3.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93583e+04   -2.86861e+06    5.64918e+05   -2.30370e+06    7.44142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.07373e+02   -5.40482e+01    4.68893e-06


DD  step 72024999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       72025000   144050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43951e+03    2.38365e+04    1.65189e+04    1.39744e+03   -4.26679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17163e+03    1.41457e+05    4.73190e+05   -2.77038e+04   -3.53157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92688e+04   -2.87226e+06    5.64469e+05   -2.30779e+06    7.44212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.07779e+02   -4.84906e+01    4.85840e-06


DD  step 72029999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       72030000   144060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56281e+03    2.36961e+04    1.65661e+04    1.42240e+03   -4.24325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13124e+03    1.41354e+05    4.76053e+05   -2.77044e+04   -3.53501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93847e+04   -2.87278e+06    5.65281e+05   -2.30750e+06    7.44280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.07788e+02    4.29927e+01    4.78227e-06


DD  step 72034999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       72035000   144070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67739e+03    2.37303e+04    1.64392e+04    1.49993e+03   -4.23186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14110e+03    1.41655e+05    4.71169e+05   -2.77022e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96957e+04   -2.86976e+06    5.65143e+05   -2.30461e+06    7.44348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.07756e+02   -3.96241e+01    4.64937e-06


DD  step 72039999  vol min/aver 0.699  load imb.: force  5.2%  pme mesh/force 0.629
           Step           Time
       72040000   144080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56885e+03    2.37574e+04    1.64577e+04    1.55608e+03   -4.22357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03733e+03    1.41081e+05    4.73789e+05   -2.76854e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93145e+04   -2.87345e+06    5.65176e+05   -2.30828e+06    7.44412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07504e+02   -3.62277e+01    4.73148e-06


DD  step 72044999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       72045000   144090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49449e+03    2.42374e+04    1.66436e+04    1.45304e+03   -4.25122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23612e+03    1.41867e+05    4.76102e+05   -2.77165e+04   -3.53392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95648e+04   -2.87029e+06    5.66956e+05   -2.30333e+06    7.44482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.07969e+02    1.05382e+02    4.91510e-06

Writing checkpoint, step 72047600 at Wed Sep 13 06:01:54 2023



DD  step 72049999  vol min/aver 0.700  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       72050000   144100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13690e+03    2.38974e+04    1.64561e+04    1.39175e+03   -4.28759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35752e+03    1.41838e+05    4.70419e+05   -2.77303e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92954e+04   -2.87416e+06    5.63872e+05   -2.31029e+06    7.44548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09089e+02   -2.08176e+02   -3.54357e+01    4.73114e-06


DD  step 72054999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       72055000   144110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63884e+03    2.40905e+04    1.64768e+04    1.48873e+03   -4.30175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25398e+03    1.41713e+05    4.72444e+05   -2.76819e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94298e+04   -2.86632e+06    5.65380e+05   -2.30094e+06    7.44613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.07452e+02   -3.86761e+00    4.68753e-06


DD  step 72059999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       72060000   144120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20746e+03    2.35859e+04    1.68221e+04    1.43598e+03   -4.21152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28048e+03    1.41658e+05    4.74360e+05   -2.77587e+04   -3.53483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93249e+04   -2.87413e+06    5.64814e+05   -2.30931e+06    7.44683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.08602e+02    2.39957e+01    4.77512e-06


DD  step 72064999  vol min/aver 0.685  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       72065000   144130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56597e+03    2.38680e+04    1.64654e+04    1.44184e+03   -4.22464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20087e+03    1.41252e+05    4.71801e+05   -2.76700e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92610e+04   -2.87303e+06    5.66076e+05   -2.30695e+06    7.44750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.07273e+02   -4.74316e+01    4.78116e-06


DD  step 72069999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       72070000   144140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50279e+03    2.34869e+04    1.66958e+04    1.50669e+03   -4.15549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24172e+03    1.41608e+05    4.72466e+05   -2.76780e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96275e+04   -2.87082e+06    5.64906e+05   -2.30591e+06    7.44815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.07393e+02   -5.56263e+01    4.80610e-06


DD  step 72074999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       72075000   144150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66360e+03    2.39247e+04    1.65833e+04    1.38945e+03   -4.35148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22226e+03    1.41402e+05    4.76822e+05   -2.77147e+04   -3.53457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95855e+04   -2.87105e+06    5.63507e+05   -2.30754e+06    7.44887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08889e+02   -2.07943e+02    9.24949e+01    4.76049e-06


DD  step 72079999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.575
           Step           Time
       72080000   144160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32316e+03    2.37618e+04    1.66292e+04    1.39535e+03   -4.30553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26511e+03    1.42092e+05    4.73428e+05   -2.77372e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96582e+04   -2.86956e+06    5.65148e+05   -2.30441e+06    7.44951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.08279e+02    2.88709e+01    4.79892e-06


DD  step 72084999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       72085000   144170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41991e+03    2.40122e+04    1.67089e+04    1.40506e+03   -4.32307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31575e+03    1.41586e+05    4.72804e+05   -2.77492e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95712e+04   -2.87150e+06    5.66622e+05   -2.30487e+06    7.45016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.08460e+02   -4.70352e-01    4.86800e-06


DD  step 72089999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       72090000   144180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60674e+03    2.38268e+04    1.67243e+04    1.39952e+03   -4.17519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20786e+03    1.41665e+05    4.68545e+05   -2.77211e+04   -3.52401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93734e+04   -2.86856e+06    5.67302e+05   -2.30126e+06    7.45082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10970e+02   -2.08039e+02   -8.44259e+01    4.78057e-06


DD  step 72094999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       72095000   144190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52323e+03    2.38268e+04    1.66362e+04    1.41029e+03   -4.24307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32649e+03    1.41413e+05    4.68788e+05   -2.77075e+04   -3.52521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95459e+04   -2.86969e+06    5.65138e+05   -2.30455e+06    7.45150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.07835e+02   -7.64409e+01    4.75895e-06


DD  step 72099999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       72100000   144200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41391e+03    2.37140e+04    1.64145e+04    1.44773e+03   -4.29919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29388e+03    1.41413e+05    4.72236e+05   -2.77145e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95435e+04   -2.87150e+06    5.65181e+05   -2.30632e+06    7.45216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.07940e+02   -1.50107e+01    4.79962e-06


DD  step 72104999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       72105000   144210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55164e+03    2.41356e+04    1.65322e+04    1.46606e+03   -4.33787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31572e+03    1.41470e+05    4.74372e+05   -2.77423e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94036e+04   -2.87001e+06    5.67286e+05   -2.30272e+06    7.45286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.08356e+02    7.65134e+01    4.70836e-06


DD  step 72109999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       72110000   144220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53124e+03    2.42077e+04    1.65750e+04    1.41533e+03   -4.17424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27857e+03    1.41358e+05    4.68282e+05   -2.77047e+04   -3.52392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.86866e+06    5.65469e+05   -2.30319e+06    7.45353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.07792e+02   -4.78019e+01    4.95203e-06


DD  step 72114999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       72115000   144230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58212e+03    2.37276e+04    1.66692e+04    1.39994e+03   -4.40134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41188e+03    1.41489e+05    4.71668e+05   -2.76870e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95969e+04   -2.86824e+06    5.64406e+05   -2.30384e+06    7.45419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.07527e+02   -1.26784e+01    4.63883e-06


DD  step 72119999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       72120000   144240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52842e+03    2.38563e+04    1.64941e+04    1.34224e+03   -4.22327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14595e+03    1.41673e+05    4.72506e+05   -2.76687e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96483e+04   -2.86907e+06    5.64704e+05   -2.30437e+06    7.45484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.07254e+02   -3.46574e+01    4.69891e-06


DD  step 72124999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       72125000   144250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49406e+03    2.36505e+04    1.63718e+04    1.37206e+03   -4.16046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34945e+03    1.41350e+05    4.74412e+05   -2.77345e+04   -3.53216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95562e+04   -2.87150e+06    5.63083e+05   -2.30841e+06    7.45551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08657e+02   -2.08239e+02    8.62874e+01    4.68565e-06


DD  step 72129999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       72130000   144260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44761e+03    2.42173e+04    1.64536e+04    1.45843e+03   -4.18658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25104e+03    1.40681e+05    4.73708e+05   -2.77210e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94948e+04   -2.87005e+06    5.66199e+05   -2.30385e+06    7.45614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.08038e+02    4.74440e+01    4.83073e-06


DD  step 72134999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       72135000   144270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22357e+03    2.42767e+04    1.66899e+04    1.55544e+03   -4.28969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22122e+03    1.41167e+05    4.71428e+05   -2.76997e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95426e+04   -2.86905e+06    5.68020e+05   -2.30103e+06    7.45683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11363e+02   -2.07718e+02    5.31302e+00    4.72271e-06


DD  step 72139999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       72140000   144280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49842e+03    2.39449e+04    1.68303e+04    1.46762e+03   -4.12508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32536e+03    1.41841e+05    4.71402e+05   -2.77154e+04   -3.52539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96943e+04   -2.86623e+06    5.63915e+05   -2.30232e+06    7.45757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.07953e+02    5.54111e+00    4.75954e-06


DD  step 72144999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       72145000   144290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55050e+03    2.39191e+04    1.67106e+04    1.41915e+03   -4.17026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30726e+03    1.41401e+05    4.71076e+05   -2.76919e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94100e+04   -2.87018e+06    5.65980e+05   -2.30420e+06    7.45818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.07601e+02   -4.71493e+01    4.91515e-06


DD  step 72149999  vol min/aver 0.709  load imb.: force  4.6%  pme mesh/force 0.602
           Step           Time
       72150000   144300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52316e+03    2.39055e+04    1.66894e+04    1.40992e+03   -4.22457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11605e+03    1.41660e+05    4.68747e+05   -2.77056e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96818e+04   -2.87100e+06    5.63946e+05   -2.30706e+06    7.45886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09130e+02   -2.07806e+02   -1.11523e+02    4.83067e-06


DD  step 72154999  vol min/aver 0.699  load imb.: force  1.9%  pme mesh/force 0.572
           Step           Time
       72155000   144310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53241e+03    2.38440e+04    1.65642e+04    1.49892e+03   -4.34622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26024e+03    1.42102e+05    4.71138e+05   -2.77116e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94105e+04   -2.87072e+06    5.65147e+05   -2.30557e+06    7.45955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.07897e+02   -4.41022e+01    4.69062e-06


DD  step 72159999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       72160000   144320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69318e+03    2.40145e+04    1.66646e+04    1.42048e+03   -4.20438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36499e+03    1.40943e+05    4.71247e+05   -2.77239e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93349e+04   -2.87354e+06    5.65874e+05   -2.30767e+06    7.46017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.08080e+02   -4.27594e+01    4.64966e-06


DD  step 72164999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       72165000   144330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47179e+03    2.38210e+04    1.65829e+04    1.48266e+03   -4.17454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26954e+03    1.41963e+05    4.76134e+05   -2.77629e+04   -3.53454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93918e+04   -2.87136e+06    5.64383e+05   -2.30698e+06    7.46090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.08665e+02    8.55424e+01    4.77094e-06


DD  step 72169999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       72170000   144340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49030e+03    2.37685e+04    1.66039e+04    1.43072e+03   -4.30913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19582e+03    1.42103e+05    4.71235e+05   -2.77152e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95459e+04   -2.87084e+06    5.66132e+05   -2.30470e+06    7.46149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.07951e+02   -3.96219e+01    4.77502e-06


DD  step 72174999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.578
           Step           Time
       72175000   144350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71273e+03    2.40813e+04    1.67039e+04    1.50329e+03   -4.21586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27643e+03    1.41621e+05    4.75367e+05   -2.77036e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95463e+04   -2.87036e+06    5.66774e+05   -2.30358e+06    7.46224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.07776e+02    6.71879e+01    4.70611e-06

Writing checkpoint, step 72177200 at Wed Sep 13 06:16:54 2023



DD  step 72179999  vol min/aver 0.680  load imb.: force  3.6%  pme mesh/force 0.556
           Step           Time
       72180000   144360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35664e+03    2.38901e+04    1.66196e+04    1.35329e+03   -4.36037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14841e+03    1.41541e+05    4.73640e+05   -2.77488e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93935e+04   -2.87459e+06    5.63382e+05   -2.31121e+06    7.46282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08821e+02   -2.08454e+02    2.33837e+01    4.71119e-06


DD  step 72184999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       72185000   144370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58476e+03    2.35763e+04    1.66689e+04    1.48644e+03   -4.09896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12798e+03    1.41640e+05    4.71823e+05   -2.77242e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96161e+04   -2.86991e+06    5.66238e+05   -2.30367e+06    7.46347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.08085e+02   -8.61574e+00    4.78035e-06


DD  step 72189999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       72190000   144380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62315e+03    2.38937e+04    1.66490e+04    1.31803e+03   -4.24568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25141e+03    1.41829e+05    4.73049e+05   -2.77149e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90182e+04   -2.86794e+06    5.65487e+05   -2.30245e+06    7.46416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.07945e+02    7.29189e+00    4.72577e-06


DD  step 72194999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.571
           Step           Time
       72195000   144390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28634e+03    2.35730e+04    1.67774e+04    1.41573e+03   -4.26633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20876e+03    1.42253e+05    4.74009e+05   -2.76730e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95810e+04   -2.86967e+06    5.66169e+05   -2.30350e+06    7.46481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.07318e+02    3.20829e+01    4.84806e-06


DD  step 72199999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       72200000   144400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24336e+03    2.35731e+04    1.68067e+04    1.47268e+03   -4.27472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26977e+03    1.41566e+05    4.75155e+05   -2.76914e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95435e+04   -2.87113e+06    5.67229e+05   -2.30390e+06    7.46548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.07594e+02    6.08496e+01    4.81348e-06


DD  step 72204999  vol min/aver 0.664  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       72205000   144410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51538e+03    2.37767e+04    1.68799e+04    1.52329e+03   -4.38782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29288e+03    1.41183e+05    4.71713e+05   -2.77525e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96656e+04   -2.86886e+06    5.65870e+05   -2.30299e+06    7.46616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.08510e+02    2.33325e+00    4.86412e-06


DD  step 72209999  vol min/aver 0.650  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       72210000   144420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38660e+03    2.39879e+04    1.66800e+04    1.41011e+03   -4.25666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32999e+03    1.41160e+05    4.72056e+05   -2.77546e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95019e+04   -2.87176e+06    5.65811e+05   -2.30595e+06    7.46683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.08541e+02    3.24087e+01    4.70401e-06


DD  step 72214999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       72215000   144430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63322e+03    2.41508e+04    1.67327e+04    1.32363e+03   -4.34375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26892e+03    1.41246e+05    4.73917e+05   -2.77162e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93507e+04   -2.87099e+06    5.64319e+05   -2.30667e+06    7.46757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.07965e+02    1.89522e+01    4.69894e-06


DD  step 72219999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       72220000   144440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65410e+03    2.33036e+04    1.68794e+04    1.50934e+03   -4.24285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38579e+03    1.41289e+05    4.70222e+05   -2.76984e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93999e+04   -2.86993e+06    5.64081e+05   -2.30584e+06    7.46819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09204e+02   -2.07698e+02   -3.91987e+01    4.86569e-06


DD  step 72224999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       72225000   144450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70249e+03    2.40542e+04    1.66132e+04    1.50377e+03   -4.19274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33166e+03    1.41258e+05    4.74028e+05   -2.77095e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92312e+04   -2.86896e+06    5.67372e+05   -2.30159e+06    7.46887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.07864e+02    4.77597e+01    4.84396e-06


DD  step 72229999  vol min/aver 0.681  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       72230000   144460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42363e+03    2.41603e+04    1.65674e+04    1.30195e+03   -4.25536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19954e+03    1.41327e+05    4.73435e+05   -2.76952e+04   -3.53253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94570e+04   -2.87260e+06    5.67609e+05   -2.30500e+06    7.46955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11138e+02   -2.07650e+02   -8.88066e+00    4.79082e-06


DD  step 72234999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       72235000   144470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69184e+03    2.40688e+04    1.67972e+04    1.36546e+03   -4.35429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25287e+03    1.41685e+05    4.72378e+05   -2.77390e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95670e+04   -2.86997e+06    5.68280e+05   -2.30169e+06    7.47024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11505e+02   -2.08307e+02    2.86693e+01    4.83504e-06


DD  step 72239999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       72240000   144480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38749e+03    2.43435e+04    1.66916e+04    1.46545e+03   -4.23951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24041e+03    1.41099e+05    4.75930e+05   -2.77330e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92108e+04   -2.86980e+06    5.66653e+05   -2.30315e+06    7.47093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.08217e+02    1.48260e+02    4.71236e-06


DD  step 72244999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       72245000   144490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55599e+03    2.36839e+04    1.65927e+04    1.38893e+03   -4.19924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19867e+03    1.41423e+05    4.73749e+05   -2.77303e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93304e+04   -2.87231e+06    5.63381e+05   -2.30893e+06    7.47160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08820e+02   -2.08177e+02    1.38878e+01    4.85940e-06


DD  step 72249999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       72250000   144500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31175e+03    2.37150e+04    1.66748e+04    1.44353e+03   -4.32585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34696e+03    1.40806e+05    4.71309e+05   -2.76882e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96309e+04   -2.87241e+06    5.64398e+05   -2.30801e+06    7.47226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09377e+02   -2.07545e+02   -4.13843e+01    4.81862e-06


DD  step 72254999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       72255000   144510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32020e+03    2.39053e+04    1.65982e+04    1.42577e+03   -4.37398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31878e+03    1.41647e+05    4.73268e+05   -2.77072e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95855e+04   -2.87031e+06    5.64925e+05   -2.30539e+06    7.47292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.07831e+02    4.75882e+01    4.75579e-06


DD  step 72259999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       72260000   144520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55435e+03    2.38477e+04    1.66131e+04    1.41435e+03   -4.19885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12743e+03    1.41035e+05    4.73093e+05   -2.76954e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93180e+04   -2.87251e+06    5.64350e+05   -2.30816e+06    7.47357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09351e+02   -2.07653e+02   -4.78498e+01    4.72475e-06


DD  step 72264999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       72265000   144530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51411e+03    2.40122e+04    1.64801e+04    1.39498e+03   -4.21530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28546e+03    1.41352e+05    4.72303e+05   -2.76892e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94339e+04   -2.87223e+06    5.65858e+05   -2.30637e+06    7.47422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.07560e+02   -3.22830e+00    4.75808e-06


DD  step 72269999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       72270000   144540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68883e+03    2.40508e+04    1.68163e+04    1.48407e+03   -4.35905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23044e+03    1.41397e+05    4.72894e+05   -2.77016e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95714e+04   -2.87032e+06    5.65648e+05   -2.30467e+06    7.47496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.07746e+02   -1.89153e+01    4.77740e-06


DD  step 72274999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       72275000   144550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45143e+03    2.36446e+04    1.64901e+04    1.41291e+03   -4.09894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28026e+03    1.41352e+05    4.68910e+05   -2.77003e+04   -3.52411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93661e+04   -2.86900e+06    5.65011e+05   -2.30399e+06    7.47557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.07726e+02   -7.82739e+01    4.94508e-06


DD  step 72279999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       72280000   144560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58503e+03    2.37965e+04    1.64854e+04    1.37456e+03   -4.19135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25735e+03    1.40880e+05    4.73960e+05   -2.77243e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94833e+04   -2.87206e+06    5.62302e+05   -2.30976e+06    7.47629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08229e+02   -2.08087e+02    5.68422e+00    4.83411e-06


DD  step 72284999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       72285000   144570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46654e+03    2.38008e+04    1.64432e+04    1.44863e+03   -4.30384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21778e+03    1.41536e+05    4.73128e+05   -2.77062e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94491e+04   -2.86937e+06    5.65845e+05   -2.30353e+06    7.47691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.07815e+02   -8.64584e+00    4.78949e-06


DD  step 72289999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       72290000   144580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58546e+03    2.42160e+04    1.65480e+04    1.33863e+03   -4.37886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34178e+03    1.41018e+05    4.71215e+05   -2.77236e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94983e+04   -2.86814e+06    5.66664e+05   -2.30147e+06    7.47755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.08075e+02    1.29835e+01    4.79607e-06


DD  step 72294999  vol min/aver 0.676  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       72295000   144590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45054e+03    2.38325e+04    1.65069e+04    1.44722e+03   -4.25458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25191e+03    1.40794e+05    4.73880e+05   -2.77060e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95352e+04   -2.87219e+06    5.65343e+05   -2.30685e+06    7.47818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.07812e+02   -1.44493e+01    4.74268e-06


DD  step 72299999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       72300000   144600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52933e+03    2.40007e+04    1.67738e+04    1.54685e+03   -4.26356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28670e+03    1.41361e+05    4.70751e+05   -2.77573e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93019e+04   -2.87096e+06    5.66859e+05   -2.30410e+06    7.47885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.08581e+02   -2.59556e+01    4.86539e-06


DD  step 72304999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       72305000   144610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24558e+03    2.43326e+04    1.65308e+04    1.37349e+03   -4.27906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41782e+03    1.41195e+05    4.72809e+05   -2.77073e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97274e+04   -2.87009e+06    5.66522e+05   -2.30357e+06    7.47954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.07832e+02    2.88324e+01    4.83680e-06

Writing checkpoint, step 72306750 at Wed Sep 13 06:31:54 2023



DD  step 72309999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       72310000   144620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62080e+03    2.33883e+04    1.67078e+04    1.46228e+03   -4.13519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14981e+03    1.41788e+05    4.70819e+05   -2.76777e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87083e+06    5.66647e+05   -2.30419e+06    7.48017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.07388e+02   -5.93315e+01    4.74600e-06


DD  step 72314999  vol min/aver 0.647  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       72315000   144630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86732e+03    2.37206e+04    1.65826e+04    1.36725e+03   -4.12676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13952e+03    1.41234e+05    4.70421e+05   -2.77222e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94752e+04   -2.87046e+06    5.66115e+05   -2.30435e+06    7.48086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.08055e+02   -1.02622e+02    4.79611e-06


DD  step 72319999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       72320000   144640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66412e+03    2.37987e+04    1.65597e+04    1.50890e+03   -4.26403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16766e+03    1.41062e+05    4.71875e+05   -2.77307e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93316e+04   -2.87323e+06    5.64358e+05   -2.30887e+06    7.48149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.08182e+02   -5.63607e+01    4.71932e-06


DD  step 72324999  vol min/aver 0.668  load imb.: force  2.1%  pme mesh/force 0.572
           Step           Time
       72325000   144650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51895e+03    2.39525e+04    1.66004e+04    1.31817e+03   -4.19454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25208e+03    1.40868e+05    4.72625e+05   -2.76786e+04   -3.52604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94602e+04   -2.86732e+06    5.66345e+05   -2.30098e+06    7.48215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.07402e+02    2.52752e+01    4.67638e-06


DD  step 72329999  vol min/aver 0.666  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       72330000   144660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38042e+03    2.40944e+04    1.66588e+04    1.42709e+03   -4.25763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41041e+03    1.41231e+05    4.75084e+05   -2.77081e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95915e+04   -2.87007e+06    5.67727e+05   -2.30235e+06    7.48284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11203e+02   -2.07844e+02    9.83660e+01    4.78828e-06


DD  step 72334999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       72335000   144670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59998e+03    2.42090e+04    1.64695e+04    1.27023e+03   -4.29763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19213e+03    1.41260e+05    4.71215e+05   -2.76663e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94373e+04   -2.87154e+06    5.65356e+05   -2.30619e+06    7.48352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07217e+02   -7.82802e+01    4.85788e-06


DD  step 72339999  vol min/aver 0.680  load imb.: force  4.1%  pme mesh/force 0.581
           Step           Time
       72340000   144680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62511e+03    2.40186e+04    1.64783e+04    1.31784e+03   -4.27869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14797e+03    1.40604e+05    4.72621e+05   -2.77237e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95537e+04   -2.87090e+06    5.64858e+05   -2.30604e+06    7.48421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.08078e+02   -1.24987e+01    4.58964e-06


DD  step 72344999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       72345000   144690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58411e+03    2.39228e+04    1.62856e+04    1.44592e+03   -4.16920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26337e+03    1.41088e+05    4.73676e+05   -2.76721e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95210e+04   -2.86774e+06    5.66918e+05   -2.30082e+06    7.48483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10759e+02   -2.07304e+02    6.16028e+01    4.75799e-06


DD  step 72349999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       72350000   144700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65328e+03    2.40068e+04    1.65850e+04    1.48508e+03   -4.39108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20681e+03    1.40950e+05    4.69756e+05   -2.76681e+04   -3.52452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96159e+04   -2.86832e+06    5.65702e+05   -2.30262e+06    7.48550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07244e+02   -9.64952e+01    4.81204e-06


DD  step 72354999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       72355000   144710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68846e+03    2.43327e+04    1.66947e+04    1.49085e+03   -4.26996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23516e+03    1.40991e+05    4.71164e+05   -2.77250e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95844e+04   -2.87039e+06    5.68364e+05   -2.30202e+06    7.48617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11552e+02   -2.08097e+02   -4.60071e+01    4.98646e-06


DD  step 72359999  vol min/aver 0.663  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       72360000   144720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69488e+03    2.34937e+04    1.68254e+04    1.43768e+03   -4.37168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16814e+03    1.41658e+05    4.72568e+05   -2.78001e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93484e+04   -2.87014e+06    5.64969e+05   -2.30517e+06    7.48682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.09225e+02    2.19200e+01    4.67866e-06


DD  step 72364999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       72365000   144730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46240e+03    2.44335e+04    1.64665e+04    1.34184e+03   -4.25376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34696e+03    1.41443e+05    4.73491e+05   -2.77659e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93906e+04   -2.87070e+06    5.66485e+05   -2.30422e+06    7.48755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.08710e+02    7.57325e+01    4.64859e-06


DD  step 72369999  vol min/aver 0.665  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       72370000   144740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49525e+03    2.37401e+04    1.66451e+04    1.38482e+03   -4.23663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12122e+03    1.41392e+05    4.71786e+05   -2.77143e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91785e+04   -2.87337e+06    5.64216e+05   -2.30916e+06    7.48816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.07937e+02   -4.34431e+01    4.79524e-06


DD  step 72374999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       72375000   144750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73162e+03    2.35039e+04    1.67854e+04    1.37651e+03   -4.30812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13213e+03    1.41437e+05    4.75618e+05   -2.77623e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94486e+04   -2.87206e+06    5.69010e+05   -2.30305e+06    7.48880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11906e+02   -2.08656e+02    7.54281e+01    4.79039e-06


DD  step 72379999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       72380000   144760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57653e+03    2.43030e+04    1.66177e+04    1.45826e+03   -4.27048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14207e+03    1.41388e+05    4.71621e+05   -2.76867e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96547e+04   -2.86980e+06    5.65567e+05   -2.30424e+06    7.48954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.07522e+02   -7.21310e+01    4.70409e-06


DD  step 72384999  vol min/aver 0.673  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       72385000   144770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31683e+03    2.35773e+04    1.65940e+04    1.40193e+03   -4.23759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26649e+03    1.41645e+05    4.70561e+05   -2.76861e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95413e+04   -2.86985e+06    5.65423e+05   -2.30443e+06    7.49019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.07515e+02   -5.60556e+01    4.75801e-06


DD  step 72389999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       72390000   144780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66731e+03    2.41119e+04    1.66633e+04    1.43540e+03   -4.33488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16063e+03    1.41400e+05    4.72087e+05   -2.77456e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94380e+04   -2.87030e+06    5.67056e+05   -2.30324e+06    7.49085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.08406e+02   -2.89689e+01    4.76636e-06


DD  step 72394999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.576
           Step           Time
       72395000   144790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41047e+03    2.40854e+04    1.66729e+04    1.49877e+03   -4.30660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34604e+03    1.41387e+05    4.73303e+05   -2.76936e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97468e+04   -2.86689e+06    5.64268e+05   -2.30262e+06    7.49149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.07627e+02    4.47958e+01    4.69310e-06


DD  step 72399999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       72400000   144800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54650e+03    2.38755e+04    1.66507e+04    1.48784e+03   -4.30085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31333e+03    1.41512e+05    4.72192e+05   -2.76924e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94283e+04   -2.86924e+06    5.64947e+05   -2.30429e+06    7.49218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07608e+02    1.13699e+01    4.77958e-06


DD  step 72404999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       72405000   144810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80608e+03    2.41101e+04    1.65941e+04    1.45024e+03   -4.21923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11461e+03    1.41144e+05    4.69358e+05   -2.76924e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94176e+04   -2.87127e+06    5.64566e+05   -2.30671e+06    7.49286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.07609e+02   -1.28373e+02    4.74507e-06


DD  step 72409999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       72410000   144820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30212e+03    2.42988e+04    1.66805e+04    1.39718e+03   -4.24623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28760e+03    1.41319e+05    4.72889e+05   -2.76923e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96654e+04   -2.87045e+06    5.65354e+05   -2.30509e+06    7.49355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.07608e+02   -3.99706e+00    4.71086e-06


DD  step 72414999  vol min/aver 0.678  load imb.: force  3.9%  pme mesh/force 0.585
           Step           Time
       72415000   144830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34858e+03    2.35260e+04    1.65441e+04    1.27778e+03   -4.15090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42769e+03    1.41091e+05    4.73998e+05   -2.77188e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95919e+04   -2.87351e+06    5.66680e+05   -2.30683e+06    7.49420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.08004e+02    5.27203e+01    4.83320e-06


DD  step 72419999  vol min/aver 0.653  load imb.: force  4.7%  pme mesh/force 0.585
           Step           Time
       72420000   144840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16043e+03    2.41449e+04    1.66880e+04    1.39251e+03   -4.23221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38138e+03    1.41326e+05    4.74114e+05   -2.76830e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94686e+04   -2.87068e+06    5.65936e+05   -2.30474e+06    7.49486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.07468e+02    6.49280e+01    4.83196e-06


DD  step 72424999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       72425000   144850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55180e+03    2.43675e+04    1.64570e+04    1.43317e+03   -4.24460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19409e+03    1.41443e+05    4.72765e+05   -2.76798e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96053e+04   -2.86737e+06    5.66686e+05   -2.30069e+06    7.49556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10632e+02   -2.07420e+02    3.56165e+00    4.73680e-06


DD  step 72429999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       72430000   144860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30982e+03    2.43239e+04    1.67163e+04    1.38208e+03   -4.19110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32825e+03    1.40834e+05    4.72180e+05   -2.77680e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92488e+04   -2.87412e+06    5.66216e+05   -2.30790e+06    7.49624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.08742e+02    1.91380e+00    4.61235e-06


DD  step 72434999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       72435000   144870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27181e+03    2.36380e+04    1.66811e+04    1.57379e+03   -4.35397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29000e+03    1.41690e+05    4.73459e+05   -2.77253e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93820e+04   -2.87357e+06    5.67207e+05   -2.30636e+06    7.49688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10917e+02   -2.08101e+02    4.39772e+01    4.80182e-06

Writing checkpoint, step 72436100 at Wed Sep 13 06:46:54 2023



DD  step 72439999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       72440000   144880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33178e+03    2.38731e+04    1.65341e+04    1.52048e+03   -4.30300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38200e+03    1.41325e+05    4.70365e+05   -2.77132e+04   -3.52437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95834e+04   -2.86747e+06    5.64866e+05   -2.30260e+06    7.49757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.07920e+02    8.42545e-01    4.70214e-06


DD  step 72444999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.580
           Step           Time
       72445000   144890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58982e+03    2.34813e+04    1.65102e+04    1.49556e+03   -4.22292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34893e+03    1.41617e+05    4.73223e+05   -2.77368e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94418e+04   -2.87310e+06    5.64619e+05   -2.30849e+06    7.49824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.08274e+02    1.25545e+01    4.66125e-06


DD  step 72449999  vol min/aver 0.660  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       72450000   144900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51924e+03    2.36367e+04    1.65104e+04    1.39393e+03   -4.15993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27990e+03    1.41297e+05    4.71802e+05   -2.77092e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95250e+04   -2.87181e+06    5.64503e+05   -2.30730e+06    7.49890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.07860e+02   -9.35368e+01    4.76209e-06


DD  step 72454999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       72455000   144910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67782e+03    2.37614e+04    1.64910e+04    1.43912e+03   -4.23414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24645e+03    1.41122e+05    4.74421e+05   -2.77783e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94132e+04   -2.87238e+06    5.64805e+05   -2.30757e+06    7.49956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.08896e+02    6.44397e+01    4.74595e-06


DD  step 72459999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       72460000   144920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79828e+03    2.43405e+04    1.64456e+04    1.43530e+03   -4.36288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31913e+03    1.41364e+05    4.70228e+05   -2.77270e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95217e+04   -2.86994e+06    5.67923e+05   -2.30202e+06    7.50018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11310e+02   -2.08127e+02   -8.10137e+01    4.74717e-06


DD  step 72464999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       72465000   144930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59358e+03    2.40205e+04    1.65151e+04    1.43167e+03   -4.18793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19136e+03    1.41383e+05    4.72224e+05   -2.77092e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94003e+04   -2.86926e+06    5.66512e+05   -2.30274e+06    7.50088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.07860e+02   -3.57407e+01    4.64974e-06


DD  step 72469999  vol min/aver 0.713  load imb.: force  1.7%  pme mesh/force 0.565
           Step           Time
       72470000   144940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45577e+03    2.39004e+04    1.66183e+04    1.47221e+03   -4.24831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24317e+03    1.41388e+05    4.76394e+05   -2.77389e+04   -3.53430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97192e+04   -2.87109e+06    5.65459e+05   -2.30563e+06    7.50159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.08306e+02    9.80617e+01    4.72614e-06


DD  step 72474999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       72475000   144950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43959e+03    2.38960e+04    1.64658e+04    1.46359e+03   -4.23047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29913e+03    1.41262e+05    4.72046e+05   -2.77818e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94765e+04   -2.87292e+06    5.65881e+05   -2.30703e+06    7.50230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.08950e+02    1.02141e+01    4.68786e-06


DD  step 72479999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       72480000   144960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65801e+03    2.35836e+04    1.65169e+04    1.31822e+03   -4.23144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23477e+03    1.41156e+05    4.74503e+05   -2.77258e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95465e+04   -2.87187e+06    5.64978e+05   -2.30690e+06    7.50291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.08109e+02   -9.06288e+00    4.68636e-06


DD  step 72484999  vol min/aver 0.707  load imb.: force  4.5%  pme mesh/force 0.593
           Step           Time
       72485000   144970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46019e+03    2.40213e+04    1.64618e+04    1.45535e+03   -4.37849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20242e+03    1.41563e+05    4.69523e+05   -2.76927e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94464e+04   -2.86989e+06    5.65483e+05   -2.30441e+06    7.50365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.07613e+02   -9.61689e+01    4.79543e-06


DD  step 72489999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       72490000   144980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59042e+03    2.40677e+04    1.66696e+04    1.43819e+03   -4.30069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17988e+03    1.41094e+05    4.74477e+05   -2.76664e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95988e+04   -2.87135e+06    5.65960e+05   -2.30539e+06    7.50434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.07220e+02   -6.71711e+01    4.73848e-06


DD  step 72494999  vol min/aver 0.697  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       72495000   144990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44959e+03    2.39052e+04    1.65331e+04    1.47862e+03   -4.19588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12020e+03    1.41169e+05    4.73224e+05   -2.77630e+04   -3.53312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91834e+04   -2.87402e+06    5.65172e+05   -2.30884e+06    7.50496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.08667e+02   -6.26770e+00    4.71190e-06


DD  step 72499999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.589
           Step           Time
       72500000   145000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66811e+03    2.38182e+04    1.66702e+04    1.39772e+03   -4.37389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27630e+03    1.41525e+05    4.74556e+05   -2.77029e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92863e+04   -2.87160e+06    5.64204e+05   -2.30740e+06    7.50567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.07765e+02    5.41924e+01    4.70610e-06


DD  step 72504999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       72505000   145010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59572e+03    2.36963e+04    1.66622e+04    1.41497e+03   -4.35593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25177e+03    1.41628e+05    4.70403e+05   -2.76750e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87099e+06    5.64171e+05   -2.30682e+06    7.50629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09253e+02   -2.07348e+02   -4.46205e+01    4.64252e-06


DD  step 72509999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.575
           Step           Time
       72510000   145020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67752e+03    2.38309e+04    1.65016e+04    1.41332e+03   -4.14887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21225e+03    1.41724e+05    4.72365e+05   -2.76863e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95930e+04   -2.86852e+06    5.66536e+05   -2.30199e+06    7.50700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10550e+02   -2.07517e+02    2.29303e+01    4.73547e-06


DD  step 72514999  vol min/aver 0.669  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       72515000   145030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68226e+03    2.39659e+04    1.66652e+04    1.42002e+03   -4.27531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29594e+03    1.41724e+05    4.70979e+05   -2.76976e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93261e+04   -2.87235e+06    5.66287e+05   -2.30606e+06    7.50765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.07687e+02   -6.23507e+01    4.64631e-06


DD  step 72519999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.596
           Step           Time
       72520000   145040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43138e+03    2.37368e+04    1.65857e+04    1.43286e+03   -4.32342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23201e+03    1.41949e+05    4.70685e+05   -2.77062e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95648e+04   -2.87486e+06    5.64066e+05   -2.31079e+06    7.50828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.07815e+02   -3.67523e+01    4.69894e-06


DD  step 72524999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       72525000   145050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69838e+03    2.38514e+04    1.65365e+04    1.40295e+03   -4.24197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11417e+03    1.41563e+05    4.69761e+05   -2.76907e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97292e+04   -2.86891e+06    5.65154e+05   -2.30376e+06    7.50894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.07582e+02   -9.45819e+01    4.66955e-06


DD  step 72529999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       72530000   145060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59155e+03    2.40273e+04    1.67201e+04    1.43430e+03   -4.29630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13181e+03    1.41758e+05    4.74817e+05   -2.77583e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94078e+04   -2.87031e+06    5.64764e+05   -2.30554e+06    7.50964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.08596e+02    9.06277e+01    4.64555e-06


DD  step 72534999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       72535000   145070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65153e+03    2.35534e+04    1.63925e+04    1.46683e+03   -4.25859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23340e+03    1.41806e+05    4.73889e+05   -2.76266e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.87046e+06    5.65244e+05   -2.30522e+06    7.51028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.06624e+02   -4.07510e+01    4.66019e-06


DD  step 72539999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       72540000   145080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54229e+03    2.39851e+04    1.64835e+04    1.40307e+03   -4.30421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33807e+03    1.41728e+05    4.71667e+05   -2.77582e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95824e+04   -2.87156e+06    5.65709e+05   -2.30585e+06    7.51098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.08594e+02    6.68875e+00    4.60856e-06


DD  step 72544999  vol min/aver 0.672  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       72545000   145090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81605e+03    2.38417e+04    1.65672e+04    1.48232e+03   -4.24288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33241e+03    1.41944e+05    4.69871e+05   -2.76912e+04   -3.52869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94447e+04   -2.87133e+06    5.67986e+05   -2.30334e+06    7.51160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.07591e+02   -7.42862e+01    4.78161e-06


DD  step 72549999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       72550000   145100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39216e+03    2.36583e+04    1.64847e+04    1.45561e+03   -4.33160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28900e+03    1.41153e+05    4.73714e+05   -2.76592e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94356e+04   -2.87337e+06    5.66048e+05   -2.30732e+06    7.51224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.07111e+02   -2.78520e+01    4.56439e-06


DD  step 72554999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       72555000   145110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67964e+03    2.39573e+04    1.66044e+04    1.46056e+03   -4.25354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07745e+03    1.41547e+05    4.75406e+05   -2.77578e+04   -3.53498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.87288e+06    5.66789e+05   -2.30609e+06    7.51293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10688e+02   -2.08590e+02    1.74685e+01    4.64874e-06


DD  step 72559999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       72560000   145120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55080e+03    2.41745e+04    1.63583e+04    1.36423e+03   -4.18614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20366e+03    1.41021e+05    4.72351e+05   -2.76939e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95611e+04   -2.87062e+06    5.67082e+05   -2.30354e+06    7.51355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10849e+02   -2.07631e+02   -6.41586e+01    4.70879e-06


DD  step 72564999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       72565000   145130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68173e+03    2.39443e+04    1.67615e+04    1.45811e+03   -4.31876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25384e+03    1.41621e+05    4.74265e+05   -2.77483e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96214e+04   -2.87046e+06    5.63633e+05   -2.30683e+06    7.51428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08958e+02   -2.08446e+02    5.79240e+01    4.60805e-06

Writing checkpoint, step 72565100 at Wed Sep 13 07:01:54 2023



DD  step 72569999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       72570000   145140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44530e+03    2.40696e+04    1.66765e+04    1.49524e+03   -4.35049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28194e+03    1.41523e+05    4.75130e+05   -2.77375e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94482e+04   -2.87335e+06    5.66740e+05   -2.30660e+06    7.51494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10662e+02   -2.08285e+02    3.67204e+01    4.65958e-06


DD  step 72574999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       72575000   145150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61331e+03    2.34497e+04    1.65534e+04    1.49024e+03   -4.29738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36834e+03    1.41736e+05    4.74896e+05   -2.77232e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96271e+04   -2.87090e+06    5.64748e+05   -2.30616e+06    7.51558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.08070e+02    9.52233e+01    4.57651e-06


DD  step 72579999  vol min/aver 0.680  load imb.: force  3.8%  pme mesh/force 0.575
           Step           Time
       72580000   145160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53172e+03    2.36408e+04    1.65567e+04    1.54650e+03   -4.30027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25483e+03    1.41653e+05    4.70674e+05   -2.76911e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94693e+04   -2.86983e+06    5.66518e+05   -2.30332e+06    7.51622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.07590e+02   -7.19745e+01    4.61087e-06


DD  step 72584999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       72585000   145170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66838e+03    2.39226e+04    1.67381e+04    1.48092e+03   -4.19038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15038e+03    1.41312e+05    4.75431e+05   -2.76948e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95042e+04   -2.87131e+06    5.64280e+05   -2.30703e+06    7.51690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.07645e+02    1.41898e+01    4.67402e-06


DD  step 72589999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       72590000   145180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61133e+03    2.39636e+04    1.62949e+04    1.36560e+03   -4.34018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35811e+03    1.41726e+05    4.71718e+05   -2.76738e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96192e+04   -2.86999e+06    5.66258e+05   -2.30373e+06    7.51759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.07330e+02    9.30634e-01    4.73242e-06


DD  step 72594999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       72595000   145190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33592e+03    2.36140e+04    1.66024e+04    1.41117e+03   -4.13823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47298e+03    1.41069e+05    4.71969e+05   -2.77351e+04   -3.52693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96832e+04   -2.86865e+06    5.64626e+05   -2.30402e+06    7.51826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.08249e+02    2.27143e+01    4.60652e-06


DD  step 72599999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       72600000   145200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46830e+03    2.37643e+04    1.65802e+04    1.39204e+03   -4.32732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33129e+03    1.41355e+05    4.74672e+05   -2.77251e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93531e+04   -2.87272e+06    5.66316e+05   -2.30641e+06    7.51889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.08099e+02    3.05667e+01    4.66637e-06


DD  step 72604999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       72605000   145210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53569e+03    2.35678e+04    1.64810e+04    1.46595e+03   -4.29834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19351e+03    1.41033e+05    4.70474e+05   -2.77153e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93873e+04   -2.87318e+06    5.66251e+05   -2.30693e+06    7.51957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.07951e+02   -8.37824e+01    4.69489e-06


DD  step 72609999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       72610000   145220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73318e+03    2.33797e+04    1.65330e+04    1.35705e+03   -4.24147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13120e+03    1.41432e+05    4.74210e+05   -2.77253e+04   -3.53494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94281e+04   -2.87471e+06    5.64219e+05   -2.31049e+06    7.52024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.08101e+02   -2.46810e+01    4.59908e-06


DD  step 72614999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       72615000   145230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58364e+03    2.42193e+04    1.64815e+04    1.36287e+03   -4.35902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28161e+03    1.41201e+05    4.69717e+05   -2.76869e+04   -3.52511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93242e+04   -2.86899e+06    5.67440e+05   -2.30155e+06    7.52087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11045e+02   -2.07525e+02   -6.68397e+01    4.77944e-06


DD  step 72619999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       72620000   145240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49730e+03    2.39926e+04    1.61753e+04    1.41991e+03   -4.27017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07060e+03    1.40554e+05    4.74817e+05   -2.77479e+04   -3.53408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93179e+04   -2.87426e+06    5.63988e+05   -2.31027e+06    7.52156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09153e+02   -2.08440e+02    3.81790e+01    4.79897e-06


DD  step 72624999  vol min/aver 0.711  load imb.: force  3.4%  pme mesh/force 0.591
           Step           Time
       72625000   145250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15834e+03    2.38320e+04    1.67111e+04    1.47094e+03   -4.21171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29976e+03    1.41479e+05    4.71962e+05   -2.76760e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95684e+04   -2.86753e+06    5.64649e+05   -2.30288e+06    7.52221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09515e+02   -2.07363e+02   -1.77908e+00    4.62526e-06


DD  step 72629999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       72630000   145260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50605e+03    2.38454e+04    1.66967e+04    1.46601e+03   -4.17353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21928e+03    1.41157e+05    4.71067e+05   -2.77614e+04   -3.52781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92782e+04   -2.87050e+06    5.65824e+05   -2.30468e+06    7.52286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.08642e+02   -1.80730e+00    4.80970e-06


DD  step 72634999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       72635000   145270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51374e+03    2.40411e+04    1.66186e+04    1.38883e+03   -4.28425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25420e+03    1.41229e+05    4.72280e+05   -2.77483e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95441e+04   -2.87155e+06    5.66120e+05   -2.30543e+06    7.52358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.08446e+02    2.86185e+01    4.64660e-06


DD  step 72639999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       72640000   145280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67515e+03    2.39368e+04    1.67093e+04    1.44332e+03   -4.25598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38961e+03    1.41129e+05    4.73635e+05   -2.76757e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96978e+04   -2.86724e+06    5.67923e+05   -2.29931e+06    7.52426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11310e+02   -2.07359e+02    2.19545e+01    4.77356e-06


DD  step 72644999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       72645000   145290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44950e+03    2.40137e+04    1.64752e+04    1.42691e+03   -4.24002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26611e+03    1.41337e+05    4.71207e+05   -2.77485e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94658e+04   -2.87024e+06    5.66736e+05   -2.30350e+06    7.52493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.08449e+02   -3.44986e+00    4.70484e-06


DD  step 72649999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       72650000   145300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50867e+03    2.35021e+04    1.66943e+04    1.39114e+03   -4.26945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26438e+03    1.41379e+05    4.74894e+05   -2.77655e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95269e+04   -2.87421e+06    5.65868e+05   -2.30834e+06    7.52554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.08705e+02    5.60362e+01    4.58128e-06


DD  step 72654999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       72655000   145310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40148e+03    2.40607e+04    1.67235e+04    1.49028e+03   -4.21885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25888e+03    1.41554e+05    4.72169e+05   -2.77217e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94086e+04   -2.87014e+06    5.65250e+05   -2.30489e+06    7.52623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.08048e+02   -4.21391e+01    4.72060e-06


DD  step 72659999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.580
           Step           Time
       72660000   145320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68562e+03    2.40669e+04    1.67836e+04    1.45089e+03   -4.17733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31130e+03    1.41086e+05    4.71132e+05   -2.76926e+04   -3.52381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94242e+04   -2.86574e+06    5.66000e+05   -2.29974e+06    7.52693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.07612e+02   -3.31996e+01    4.67623e-06


DD  step 72664999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       72665000   145330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45126e+03    2.38094e+04    1.64431e+04    1.36600e+03   -4.25235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21966e+03    1.40957e+05    4.71920e+05   -2.77070e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94062e+04   -2.87409e+06    5.62342e+05   -2.31175e+06    7.52758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08251e+02   -2.07826e+02   -6.62541e+01    4.65058e-06


DD  step 72669999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       72670000   145340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39896e+03    2.40026e+04    1.64656e+04    1.49606e+03   -4.20816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20813e+03    1.41431e+05    4.71764e+05   -2.77325e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93801e+04   -2.87255e+06    5.66021e+05   -2.30653e+06    7.52821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.08210e+02    2.34334e+01    4.76862e-06


DD  step 72674999  vol min/aver 0.700  load imb.: force  4.7%  pme mesh/force 0.598
           Step           Time
       72675000   145350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74062e+03    2.38562e+04    1.65479e+04    1.52963e+03   -4.35146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11285e+03    1.41475e+05    4.71560e+05   -2.77260e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94199e+04   -2.87060e+06    5.65437e+05   -2.30516e+06    7.52886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.08112e+02   -5.84904e+01    4.70913e-06


DD  step 72679999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       72680000   145360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39871e+03    2.37548e+04    1.66364e+04    1.39862e+03   -4.26411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30466e+03    1.41442e+05    4.72989e+05   -2.77259e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94010e+04   -2.87090e+06    5.65906e+05   -2.30500e+06    7.52953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08111e+02    4.94058e+00    4.70230e-06


DD  step 72684999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       72685000   145370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29297e+03    2.40302e+04    1.64582e+04    1.40914e+03   -4.33761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30192e+03    1.42406e+05    4.74564e+05   -2.77285e+04   -3.53452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94277e+04   -2.87269e+06    5.66228e+05   -2.30647e+06    7.53021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.08149e+02    4.40760e+01    4.72505e-06


DD  step 72689999  vol min/aver 0.710  load imb.: force  4.2%  pme mesh/force 0.581
           Step           Time
       72690000   145380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46758e+03    2.38377e+04    1.65770e+04    1.53029e+03   -4.30331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36913e+03    1.41831e+05    4.72898e+05   -2.77302e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94892e+04   -2.87157e+06    5.66166e+05   -2.30540e+06    7.53085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10347e+02   -2.08174e+02    3.23130e+01    4.72242e-06

Writing checkpoint, step 72694150 at Wed Sep 13 07:16:54 2023



DD  step 72694999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.576
           Step           Time
       72695000   145390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54810e+03    2.36526e+04    1.65511e+04    1.46767e+03   -4.20826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16942e+03    1.41710e+05    4.70614e+05   -2.76823e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96697e+04   -2.87282e+06    5.63894e+05   -2.30893e+06    7.53153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09101e+02   -2.07457e+02   -1.55360e+02    4.67049e-06


DD  step 72699999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       72700000   145400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50522e+03    2.37873e+04    1.65617e+04    1.43247e+03   -4.24463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34118e+03    1.41788e+05    4.70304e+05   -2.76562e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98183e+04   -2.86999e+06    5.65744e+05   -2.30425e+06    7.53216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.07066e+02   -9.87118e+01    4.69195e-06


DD  step 72704999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       72705000   145410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38491e+03    2.32495e+04    1.65340e+04    1.46434e+03   -4.35745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32253e+03    1.41997e+05    4.73518e+05   -2.77035e+04   -3.53444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90807e+04   -2.87495e+06    5.62959e+05   -2.31199e+06    7.53284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08589e+02   -2.07775e+02   -1.14515e+01    4.60163e-06


DD  step 72709999  vol min/aver 0.719  load imb.: force  4.0%  pme mesh/force 0.572
           Step           Time
       72710000   145420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53277e+03    2.39911e+04    1.65048e+04    1.44056e+03   -4.23317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17243e+03    1.41290e+05    4.71084e+05   -2.77287e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94213e+04   -2.86895e+06    5.65542e+05   -2.30341e+06    7.53352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.08152e+02   -5.21521e+00    4.66477e-06


DD  step 72714999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       72715000   145430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40717e+03    2.35255e+04    1.66187e+04    1.31126e+03   -4.44166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31391e+03    1.42154e+05    4.71486e+05   -2.77467e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97127e+04   -2.87260e+06    5.63264e+05   -2.30933e+06    7.53420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08756e+02   -2.08422e+02   -7.66983e+00    4.53931e-06


DD  step 72719999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       72720000   145440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48266e+03    2.37727e+04    1.62275e+04    1.36579e+03   -4.14421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25386e+03    1.41336e+05    4.74825e+05   -2.77346e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93098e+04   -2.87267e+06    5.62951e+05   -2.30971e+06    7.53485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08584e+02   -2.08241e+02    5.02147e+01    4.61016e-06


DD  step 72724999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       72725000   145450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51938e+03    2.36613e+04    1.65207e+04    1.37137e+03   -4.27553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28200e+03    1.41853e+05    4.68770e+05   -2.76857e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94016e+04   -2.87124e+06    5.63942e+05   -2.30730e+06    7.53548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09127e+02   -2.07508e+02   -7.12723e+01    4.57685e-06


DD  step 72729999  vol min/aver 0.713  load imb.: force  1.6%  pme mesh/force 0.566
           Step           Time
       72730000   145460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42946e+03    2.39828e+04    1.66360e+04    1.50060e+03   -4.22599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35248e+03    1.41372e+05    4.72851e+05   -2.77028e+04   -3.52834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95380e+04   -2.86861e+06    5.64677e+05   -2.30394e+06    7.53616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.07764e+02    5.88784e+01    4.66834e-06


DD  step 72734999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       72735000   145470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34436e+03    2.39170e+04    1.64776e+04    1.40445e+03   -4.34092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28348e+03    1.41287e+05    4.74200e+05   -2.77536e+04   -3.53370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95492e+04   -2.87334e+06    5.66230e+05   -2.30711e+06    7.53682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.08526e+02   -4.71342e+00    4.66565e-06


DD  step 72739999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       72740000   145480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51719e+03    2.38063e+04    1.64226e+04    1.39915e+03   -4.21176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40479e+03    1.41176e+05    4.68097e+05   -2.77410e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92822e+04   -2.87164e+06    5.67679e+05   -2.30396e+06    7.53746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.08336e+02   -5.24980e+01    4.75919e-06


DD  step 72744999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       72745000   145490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51411e+03    2.37207e+04    1.65495e+04    1.45633e+03   -4.29970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25998e+03    1.40976e+05    4.73146e+05   -2.77065e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95130e+04   -2.87083e+06    5.64377e+05   -2.30646e+06    7.53816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.07820e+02    3.17575e+01    4.61690e-06


DD  step 72749999  vol min/aver 0.702  load imb.: force  1.5%  pme mesh/force 0.554
           Step           Time
       72750000   145500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66696e+03    2.37958e+04    1.65586e+04    1.42603e+03   -4.16979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24707e+03    1.41311e+05    4.73409e+05   -2.77716e+04   -3.53385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93202e+04   -2.87406e+06    5.66274e+05   -2.30778e+06    7.53882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.08797e+02    2.31047e+01    4.62599e-06


DD  step 72754999  vol min/aver 0.706  load imb.: force  3.9%  pme mesh/force 0.570
           Step           Time
       72755000   145510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76348e+03    2.38079e+04    1.63795e+04    1.47747e+03   -4.17121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13608e+03    1.41209e+05    4.71462e+05   -2.76901e+04   -3.52793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95170e+04   -2.87004e+06    5.65551e+05   -2.30449e+06    7.53951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.07574e+02   -6.54964e+01    4.64551e-06


DD  step 72759999  vol min/aver 0.690  load imb.: force  1.7%  pme mesh/force 0.569
           Step           Time
       72760000   145520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47937e+03    2.40727e+04    1.63787e+04    1.43161e+03   -4.33899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15771e+03    1.41053e+05    4.72836e+05   -2.76603e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93821e+04   -2.87224e+06    5.64791e+05   -2.30745e+06    7.54016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.07129e+02   -6.69742e+01    4.58062e-06


DD  step 72764999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       72765000   145530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44883e+03    2.40031e+04    1.65031e+04    1.45722e+03   -4.21368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38518e+03    1.41934e+05    4.71652e+05   -2.77261e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94964e+04   -2.86846e+06    5.65948e+05   -2.30251e+06    7.54079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.08114e+02    1.02138e+01    4.61398e-06


DD  step 72769999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       72770000   145540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58977e+03    2.36184e+04    1.66776e+04    1.46862e+03   -4.28695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32197e+03    1.41850e+05    4.74361e+05   -2.76497e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94691e+04   -2.86789e+06    5.63766e+05   -2.30412e+06    7.54150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09031e+02   -2.06969e+02    1.52419e+01    4.67953e-06


DD  step 72774999  vol min/aver 0.715  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       72775000   145550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38915e+03    2.39683e+04    1.65693e+04    1.46659e+03   -4.24907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21821e+03    1.41763e+05    4.72048e+05   -2.77200e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95388e+04   -2.87227e+06    5.68149e+05   -2.30412e+06    7.54211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11434e+02   -2.08021e+02   -4.23548e+01    4.55377e-06


DD  step 72779999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       72780000   145560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33743e+03    2.38513e+04    1.64826e+04    1.54364e+03   -4.27231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31749e+03    1.41352e+05    4.70803e+05   -2.77005e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93640e+04   -2.87082e+06    5.64591e+05   -2.30623e+06    7.54281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.07730e+02   -4.06243e+01    4.59634e-06


DD  step 72784999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       72785000   145570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46797e+03    2.43173e+04    1.65576e+04    1.49218e+03   -4.21720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16390e+03    1.41073e+05    4.73658e+05   -2.77073e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95226e+04   -2.87249e+06    5.66629e+05   -2.30586e+06    7.54348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.07832e+02    1.43764e+01    4.68758e-06


DD  step 72789999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       72790000   145580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44721e+03    2.37885e+04    1.65178e+04    1.38257e+03   -4.15382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28879e+03    1.41747e+05    4.74114e+05   -2.76905e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93178e+04   -2.86948e+06    5.66410e+05   -2.30307e+06    7.54416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.07579e+02    3.51063e+01    4.66973e-06


DD  step 72794999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       72795000   145590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48634e+03    2.40034e+04    1.64149e+04    1.44163e+03   -4.22010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18833e+03    1.41712e+05    4.73514e+05   -2.77341e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95440e+04   -2.87259e+06    5.65532e+05   -2.30706e+06    7.54483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.08234e+02    3.33835e+00    4.56410e-06


DD  step 72799999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       72800000   145600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43404e+03    2.40288e+04    1.65677e+04    1.44186e+03   -4.21014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23617e+03    1.41827e+05    4.77958e+05   -2.77295e+04   -3.53465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95651e+04   -2.86953e+06    5.67917e+05   -2.30162e+06    7.54546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.08164e+02    1.46499e+02    4.75638e-06


DD  step 72804999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       72805000   145610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46758e+03    2.41910e+04    1.66802e+04    1.43608e+03   -4.31953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32138e+03    1.41312e+05    4.74499e+05   -2.77141e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93691e+04   -2.87043e+06    5.64751e+05   -2.30568e+06    7.54624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.07933e+02    4.41629e+01    4.69796e-06


DD  step 72809999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       72810000   145620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48963e+03    2.40469e+04    1.65867e+04    1.40733e+03   -4.30248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36773e+03    1.41399e+05    4.73700e+05   -2.76892e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92239e+04   -2.86959e+06    5.66225e+05   -2.30337e+06    7.54686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.07560e+02    5.44963e+01    4.61496e-06


DD  step 72814999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       72815000   145630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56002e+03    2.40102e+04    1.66033e+04    1.38139e+03   -4.28025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18435e+03    1.41702e+05    4.74054e+05   -2.77759e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96160e+04   -2.87130e+06    5.65593e+05   -2.30571e+06    7.54754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10032e+02   -2.08860e+02    5.97954e+01    4.62727e-06


DD  step 72819999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       72820000   145640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53904e+03    2.37580e+04    1.66611e+04    1.46202e+03   -4.33080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28103e+03    1.41089e+05    4.70992e+05   -2.77058e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95705e+04   -2.86984e+06    5.64574e+05   -2.30527e+06    7.54823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.07810e+02   -5.19468e+01    4.69971e-06

Writing checkpoint, step 72823400 at Wed Sep 13 07:31:54 2023



DD  step 72824999  vol min/aver 0.699  load imb.: force  4.0%  pme mesh/force 0.589
           Step           Time
       72825000   145650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56251e+03    2.36147e+04    1.66085e+04    1.42886e+03   -4.38505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45951e+03    1.41252e+05    4.70831e+05   -2.77249e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95652e+04   -2.87250e+06    5.65176e+05   -2.30733e+06    7.54886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.08095e+02   -2.32626e+01    4.65784e-06


DD  step 72829999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       72830000   145660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63774e+03    2.36684e+04    1.64820e+04    1.51772e+03   -4.28460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21189e+03    1.41106e+05    4.74078e+05   -2.77351e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94366e+04   -2.87040e+06    5.65431e+05   -2.30496e+06    7.54948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.08248e+02    2.78326e+01    4.75453e-06


DD  step 72834999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       72835000   145670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71118e+03    2.37550e+04    1.65035e+04    1.43691e+03   -4.29474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24935e+03    1.41742e+05    4.70105e+05   -2.77026e+04   -3.52508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95489e+04   -2.86803e+06    5.66245e+05   -2.30178e+06    7.55015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.07761e+02   -7.58935e+01    4.83162e-06


DD  step 72839999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       72840000   145680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89959e+03    2.39956e+04    1.65804e+04    1.50777e+03   -4.32943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26939e+03    1.41272e+05    4.70005e+05   -2.76833e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98568e+04   -2.86906e+06    5.67931e+05   -2.30113e+06    7.55086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11314e+02   -2.07472e+02   -1.11250e+02    4.55831e-06


DD  step 72844999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       72845000   145690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69332e+03    2.42141e+04    1.66992e+04    1.44651e+03   -4.21116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09082e+03    1.40958e+05    4.73860e+05   -2.76734e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94062e+04   -2.87159e+06    5.65877e+05   -2.30572e+06    7.55152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.07323e+02   -2.60126e+01    4.70766e-06


DD  step 72849999  vol min/aver 0.719  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       72850000   145700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44684e+03    2.42617e+04    1.65506e+04    1.42450e+03   -4.36384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26234e+03    1.40922e+05    4.75160e+05   -2.76766e+04   -3.53461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96720e+04   -2.87295e+06    5.66918e+05   -2.30603e+06    7.55217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10759e+02   -2.07372e+02   -1.00297e+01    4.55710e-06


DD  step 72854999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       72855000   145710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39799e+03    2.38323e+04    1.65437e+04    1.39203e+03   -4.37585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38273e+03    1.41697e+05    4.73904e+05   -2.76273e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97646e+04   -2.86864e+06    5.65073e+05   -2.30356e+06    7.55289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.06635e+02    2.86656e+01    4.62619e-06


DD  step 72859999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       72860000   145720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35896e+03    2.35100e+04    1.66743e+04    1.47458e+03   -4.44319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28898e+03    1.41511e+05    4.75147e+05   -2.77246e+04   -3.53349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94818e+04   -2.87221e+06    5.67690e+05   -2.30452e+06    7.55353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11182e+02   -2.08091e+02    7.61582e+01    4.59425e-06


DD  step 72864999  vol min/aver 0.701  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       72865000   145730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83677e+03    2.38599e+04    1.67389e+04    1.49424e+03   -4.36891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25885e+03    1.41135e+05    4.71224e+05   -2.77044e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93700e+04   -2.86811e+06    5.67368e+05   -2.30075e+06    7.55422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.07789e+02   -3.41691e+01    4.61469e-06


DD  step 72869999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       72870000   145740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37435e+03    2.40109e+04    1.68039e+04    1.34658e+03   -4.38657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22143e+03    1.41207e+05    4.71137e+05   -2.77055e+04   -3.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95210e+04   -2.86838e+06    5.66359e+05   -2.30202e+06    7.55488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.07805e+02    2.94035e+01    4.55618e-06


DD  step 72874999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       72875000   145750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59219e+03    2.37328e+04    1.66395e+04    1.54858e+03   -4.37152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41785e+03    1.41179e+05    4.72937e+05   -2.76804e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92222e+04   -2.86933e+06    5.67091e+05   -2.30224e+06    7.55553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.07428e+02   -3.53768e+01    4.53669e-06


DD  step 72879999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       72880000   145760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32342e+03    2.36594e+04    1.66750e+04    1.47635e+03   -4.32662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31755e+03    1.40664e+05    4.73175e+05   -2.76850e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95455e+04   -2.87243e+06    5.66327e+05   -2.30610e+06    7.55614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.07498e+02    6.81110e+00    4.55994e-06


DD  step 72884999  vol min/aver 0.714  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       72885000   145770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43853e+03    2.38492e+04    1.67724e+04    1.47986e+03   -4.39050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10811e+03    1.41260e+05    4.71373e+05   -2.76707e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94713e+04   -2.87251e+06    5.66186e+05   -2.30632e+06    7.55689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.07283e+02   -7.36235e+01    4.59611e-06


DD  step 72889999  vol min/aver 0.682  load imb.: force  1.6%  pme mesh/force 0.558
           Step           Time
       72890000   145780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53278e+03    2.45894e+04    1.64954e+04    1.49052e+03   -4.29213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27367e+03    1.41136e+05    4.69536e+05   -2.77116e+04   -3.52412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95356e+04   -2.86753e+06    5.65630e+05   -2.30190e+06    7.55753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.07896e+02   -5.15731e+01    4.48961e-06


DD  step 72894999  vol min/aver 0.678  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       72895000   145790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68889e+03    2.42091e+04    1.67130e+04    1.33787e+03   -4.37971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19873e+03    1.41053e+05    4.72618e+05   -2.77056e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98149e+04   -2.86903e+06    5.65499e+05   -2.30353e+06    7.55823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.07806e+02   -1.31982e+01    4.70820e-06


DD  step 72899999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       72900000   145800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76550e+03    2.40999e+04    1.64197e+04    1.40159e+03   -4.42388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25880e+03    1.41124e+05    4.76536e+05   -2.77470e+04   -3.53441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94970e+04   -2.87148e+06    5.67398e+05   -2.30408e+06    7.55887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11022e+02   -2.08427e+02    1.09777e+02    4.60577e-06


DD  step 72904999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       72905000   145810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25038e+03    2.38223e+04    1.64157e+04    1.52847e+03   -4.23785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26579e+03    1.41989e+05    4.74539e+05   -2.77378e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94127e+04   -2.87199e+06    5.66284e+05   -2.30571e+06    7.55951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.08288e+02    9.93716e+01    4.47985e-06


DD  step 72909999  vol min/aver 0.716  load imb.: force  4.3%  pme mesh/force 0.545
           Step           Time
       72910000   145820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54854e+03    2.41482e+04    1.66001e+04    1.37612e+03   -4.26112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30169e+03    1.40974e+05    4.74056e+05   -2.77170e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95842e+04   -2.86977e+06    5.67076e+05   -2.30269e+06    7.56022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.07977e+02    7.68203e+01    4.58810e-06


DD  step 72914999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       72915000   145830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49054e+03    2.39565e+04    1.66342e+04    1.44254e+03   -4.49634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18515e+03    1.40961e+05    4.71190e+05   -2.77277e+04   -3.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94756e+04   -2.87053e+06    5.62725e+05   -2.30781e+06    7.56086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08460e+02   -2.08138e+02   -2.31899e+01    4.63712e-06


DD  step 72919999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       72920000   145840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01715e+03    2.41233e+04    1.65292e+04    1.41806e+03   -4.33700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27775e+03    1.41090e+05    4.74427e+05   -2.77398e+04   -3.53719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95742e+04   -2.87681e+06    5.64280e+05   -2.31253e+06    7.56154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.08319e+02    3.59679e+01    4.46190e-06


DD  step 72924999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       72925000   145850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65657e+03    2.41065e+04    1.64786e+04    1.47149e+03   -4.13807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12958e+03    1.41120e+05    4.71810e+05   -2.76634e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95373e+04   -2.86978e+06    5.66025e+05   -2.30376e+06    7.56225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.07174e+02   -3.65903e+01    4.57295e-06


DD  step 72929999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       72930000   145860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41839e+03    2.38897e+04    1.68095e+04    1.43894e+03   -4.24428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18533e+03    1.41739e+05    4.72273e+05   -2.76771e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93856e+04   -2.86764e+06    5.65093e+05   -2.30255e+06    7.56291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.07379e+02   -2.16048e+01    4.48613e-06


DD  step 72934999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       72935000   145870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56308e+03    2.39561e+04    1.65428e+04    1.43772e+03   -4.26909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25136e+03    1.41300e+05    4.70668e+05   -2.77232e+04   -3.52804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95392e+04   -2.87077e+06    5.68360e+05   -2.30241e+06    7.56348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11550e+02   -2.08069e+02   -1.43766e+01    4.62877e-06


DD  step 72939999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       72940000   145880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43475e+03    2.38648e+04    1.65729e+04    1.36899e+03   -4.31137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42984e+03    1.41421e+05    4.75312e+05   -2.77460e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93589e+04   -2.87033e+06    5.65813e+05   -2.30451e+06    7.56421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10153e+02   -2.08412e+02    1.46927e+02    4.63793e-06


DD  step 72944999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       72945000   145890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81432e+03    2.41101e+04    1.66651e+04    1.36036e+03   -4.39786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28834e+03    1.41475e+05    4.74672e+05   -2.76850e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95133e+04   -2.86949e+06    5.66271e+05   -2.30322e+06    7.56487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.07497e+02    2.41858e+01    4.64454e-06


DD  step 72949999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       72950000   145900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50347e+03    2.41428e+04    1.64871e+04    1.44528e+03   -4.32556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36411e+03    1.41702e+05    4.72758e+05   -2.77600e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94473e+04   -2.87057e+06    5.66883e+05   -2.30369e+06    7.56553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.08622e+02    2.98474e+01    4.50782e-06

Writing checkpoint, step 72953100 at Wed Sep 13 07:46:54 2023



DD  step 72954999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       72955000   145910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63025e+03    2.36300e+04    1.65176e+04    1.38231e+03   -4.23801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20388e+03    1.41437e+05    4.72084e+05   -2.76545e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94435e+04   -2.86853e+06    5.66589e+05   -2.30194e+06    7.56614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.07042e+02   -5.39870e+01    4.60736e-06


DD  step 72959999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       72960000   145920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48724e+03    2.38215e+04    1.65472e+04    1.45108e+03   -4.25190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27131e+03    1.42114e+05    4.70559e+05   -2.76652e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96965e+04   -2.86883e+06    5.66721e+05   -2.30211e+06    7.56686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10651e+02   -2.07201e+02   -3.36531e+00    4.47732e-06


DD  step 72964999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       72965000   145930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31704e+03    2.43881e+04    1.63395e+04    1.45810e+03   -4.25236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23901e+03    1.41481e+05    4.72202e+05   -2.76955e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94074e+04   -2.86956e+06    5.67590e+05   -2.30197e+06    7.56753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11127e+02   -2.07655e+02    7.38157e+01    4.57824e-06


DD  step 72969999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       72970000   145940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52264e+03    2.39619e+04    1.65902e+04    1.39286e+03   -4.26975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21147e+03    1.41242e+05    4.75783e+05   -2.76946e+04   -3.53514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93740e+04   -2.87302e+06    5.65855e+05   -2.30717e+06    7.56822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07641e+02    1.74328e+01    4.59411e-06


DD  step 72974999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       72975000   145950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29775e+03    2.35829e+04    1.67382e+04    1.41739e+03   -4.31078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40017e+03    1.42167e+05    4.72392e+05   -2.77196e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96056e+04   -2.86764e+06    5.66256e+05   -2.30139e+06    7.56881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.08017e+02    4.04569e+01    4.73596e-06


DD  step 72979999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       72980000   145960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80480e+03    2.41372e+04    1.66461e+04    1.48632e+03   -4.48729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24422e+03    1.41260e+05    4.71699e+05   -2.77369e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93701e+04   -2.87315e+06    5.65257e+05   -2.30789e+06    7.56956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.08275e+02   -7.18123e+01    4.60183e-06


DD  step 72984999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       72985000   145970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69413e+03    2.42459e+04    1.64201e+04    1.36446e+03   -4.41105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29478e+03    1.41124e+05    4.74465e+05   -2.77273e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96575e+04   -2.87067e+06    5.66749e+05   -2.30392e+06    7.57019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.08131e+02    2.16406e+01    4.61490e-06


DD  step 72989999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       72990000   145980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64429e+03    2.35455e+04    1.66837e+04    1.40739e+03   -4.36046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30221e+03    1.41285e+05    4.71503e+05   -2.76719e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94123e+04   -2.86962e+06    5.67536e+05   -2.30208e+06    7.57087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.07302e+02   -5.67291e+01    4.49034e-06


DD  step 72994999  vol min/aver 0.693  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       72995000   145990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80637e+03    2.39634e+04    1.66141e+04    1.34059e+03   -4.46430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29613e+03    1.41084e+05    4.68544e+05   -2.77150e+04   -3.52312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95298e+04   -2.86813e+06    5.66653e+05   -2.30147e+06    7.57155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.07947e+02   -7.57386e+01    4.63006e-06


DD  step 72999999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       73000000   146000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39609e+03    2.37831e+04    1.64717e+04    1.32046e+03   -4.19709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26612e+03    1.40880e+05    4.73979e+05   -2.77208e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94502e+04   -2.87170e+06    5.67694e+05   -2.30401e+06    7.57218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.08034e+02    4.69136e+01    4.63420e-06


DD  step 73004999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       73005000   146010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32647e+03    2.33426e+04    1.66339e+04    1.38581e+03   -4.31396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20644e+03    1.41385e+05    4.71929e+05   -2.76897e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93787e+04   -2.87221e+06    5.66022e+05   -2.30618e+06    7.57279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.07568e+02   -1.73482e+01    4.52444e-06


DD  step 73009999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       73010000   146020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34212e+03    2.42754e+04    1.66250e+04    1.40033e+03   -4.34912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28156e+03    1.41318e+05    4.73094e+05   -2.77006e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95584e+04   -2.86823e+06    5.66670e+05   -2.30156e+06    7.57351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.07731e+02    9.25436e+01    4.54084e-06


DD  step 73014999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       73015000   146030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65836e+03    2.42042e+04    1.65603e+04    1.40497e+03   -4.35595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29176e+03    1.40680e+05    4.71998e+05   -2.77047e+04   -3.52793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96148e+04   -2.86958e+06    5.65891e+05   -2.30369e+06    7.57425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.07793e+02    3.64899e-01    4.44989e-06


DD  step 73019999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       73020000   146040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63133e+03    2.40006e+04    1.64032e+04    1.35290e+03   -4.20677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20537e+03    1.40749e+05    4.72219e+05   -2.76995e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93828e+04   -2.87089e+06    5.65101e+05   -2.30579e+06    7.57485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.07714e+02   -3.60747e+01    4.60005e-06


DD  step 73024999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       73025000   146050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52226e+03    2.40563e+04    1.66412e+04    1.40327e+03   -4.32982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17242e+03    1.40879e+05    4.71063e+05   -2.77006e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93307e+04   -2.87327e+06    5.65395e+05   -2.30788e+06    7.57551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.07731e+02   -7.66660e+01    4.54081e-06


DD  step 73029999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       73030000   146060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55951e+03    2.42422e+04    1.64787e+04    1.38563e+03   -4.30337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28717e+03    1.40963e+05    4.71511e+05   -2.77290e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93385e+04   -2.86909e+06    5.66205e+05   -2.30289e+06    7.57622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.08157e+02   -4.72008e+00    4.43768e-06


DD  step 73034999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       73035000   146070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07972e+03    2.39181e+04    1.65957e+04    1.45250e+03   -4.26211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20714e+03    1.40897e+05    4.71096e+05   -2.77000e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94839e+04   -2.87218e+06    5.66071e+05   -2.30611e+06    7.57680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.07722e+02   -3.43387e+01    4.58317e-06


DD  step 73039999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       73040000   146080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78258e+03    2.38151e+04    1.65434e+04    1.51052e+03   -4.42236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34831e+03    1.40875e+05    4.74013e+05   -2.77556e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93882e+04   -2.87189e+06    5.64564e+05   -2.30733e+06    7.57752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.08556e+02    6.74883e+01    4.58087e-06


DD  step 73044999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       73045000   146090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48557e+03    2.40418e+04    1.65302e+04    1.51884e+03   -4.34529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24523e+03    1.41460e+05    4.69288e+05   -2.77198e+04   -3.52542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92155e+04   -2.86970e+06    5.65535e+05   -2.30417e+06    7.57817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.08019e+02   -8.80590e+01    4.43735e-06


DD  step 73049999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       73050000   146100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49492e+03    2.39595e+04    1.66664e+04    1.39136e+03   -4.36610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17558e+03    1.41176e+05    4.70471e+05   -2.77434e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94787e+04   -2.87084e+06    5.63750e+05   -2.30709e+06    7.57884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09023e+02   -2.08372e+02   -3.01421e+01    4.52764e-06


DD  step 73054999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       73055000   146110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63481e+03    2.34803e+04    1.66104e+04    1.36186e+03   -4.27690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09820e+03    1.41121e+05    4.72540e+05   -2.76919e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96446e+04   -2.87334e+06    5.64430e+05   -2.30891e+06    7.57949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.07601e+02   -4.86908e+01    4.45910e-06


DD  step 73059999  vol min/aver 0.705  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       73060000   146120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73834e+03    2.36637e+04    1.65940e+04    1.45107e+03   -4.37954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27412e+03    1.40556e+05    4.71528e+05   -2.77000e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93728e+04   -2.87150e+06    5.63955e+05   -2.30754e+06    7.58019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09135e+02   -2.07722e+02   -6.20302e+01    4.44520e-06


DD  step 73064999  vol min/aver 0.713  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       73065000   146130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81849e+03    2.36466e+04    1.66908e+04    1.40926e+03   -4.38041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28506e+03    1.41054e+05    4.76519e+05   -2.76762e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97868e+04   -2.87049e+06    5.65753e+05   -2.30474e+06    7.58086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.07365e+02    5.97267e+01    4.61094e-06


DD  step 73069999  vol min/aver 0.687  load imb.: force  3.4%  pme mesh/force 0.545
           Step           Time
       73070000   146140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37948e+03    2.37979e+04    1.64727e+04    1.44524e+03   -4.26286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44428e+03    1.41057e+05    4.72449e+05   -2.77473e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94237e+04   -2.87335e+06    5.65353e+05   -2.30799e+06    7.58153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.08432e+02   -1.62644e+01    4.53749e-06


DD  step 73074999  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       73075000   146150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50871e+03    2.42197e+04    1.66937e+04    1.39943e+03   -4.11896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38182e+03    1.41113e+05    4.74878e+05   -2.77322e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93717e+04   -2.86964e+06    5.66049e+05   -2.30359e+06    7.58221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.08205e+02    7.33869e+01    4.54372e-06


DD  step 73079999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       73080000   146160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61942e+03    2.41501e+04    1.67052e+04    1.36834e+03   -4.24450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29821e+03    1.40928e+05    4.74263e+05   -2.77736e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95437e+04   -2.86975e+06    5.65753e+05   -2.30400e+06    7.58292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.08826e+02    8.50679e+01    4.54303e-06

Writing checkpoint, step 73082850 at Wed Sep 13 08:01:54 2023



DD  step 73084999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       73085000   146170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61499e+03    2.39743e+04    1.66607e+04    1.44171e+03   -4.25791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27427e+03    1.41291e+05    4.71808e+05   -2.77423e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94969e+04   -2.86892e+06    5.65519e+05   -2.30340e+06    7.58356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08357e+02    1.65191e+01    4.68399e-06


DD  step 73089999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.596
           Step           Time
       73090000   146180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88491e+03    2.37888e+04    1.65150e+04    1.42983e+03   -4.27918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18344e+03    1.41179e+05    4.72171e+05   -2.77617e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94892e+04   -2.87171e+06    5.65117e+05   -2.30660e+06    7.58421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.08648e+02   -6.43265e+01    4.53868e-06


DD  step 73094999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       73095000   146190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54161e+03    2.36167e+04    1.66830e+04    1.51279e+03   -4.35604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30057e+03    1.40861e+05    4.71805e+05   -2.76596e+04   -3.52569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96056e+04   -2.86778e+06    5.66248e+05   -2.30153e+06    7.58480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.07117e+02   -8.65533e+00    4.52946e-06


DD  step 73099999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       73100000   146200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49237e+03    2.38854e+04    1.67432e+04    1.51962e+03   -4.24067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12944e+03    1.41644e+05    4.72748e+05   -2.76860e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98180e+04   -2.86862e+06    5.67692e+05   -2.30093e+06    7.58551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11183e+02   -2.07512e+02   -2.54188e+01    4.67449e-06


DD  step 73104999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       73105000   146210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23863e+03    2.38072e+04    1.63494e+04    1.43377e+03   -4.28527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34528e+03    1.41733e+05    4.73428e+05   -2.77821e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95051e+04   -2.87130e+06    5.67053e+05   -2.30424e+06    7.58618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.08954e+02    8.89018e+01    4.51845e-06


DD  step 73109999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       73110000   146220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72282e+03    2.39091e+04    1.65183e+04    1.39163e+03   -4.36023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30451e+03    1.42048e+05    4.74533e+05   -2.77274e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96143e+04   -2.86832e+06    5.66760e+05   -2.30156e+06    7.58692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.08133e+02    8.28080e+01    4.57847e-06


DD  step 73114999  vol min/aver 0.715  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       73115000   146230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70432e+03    2.37604e+04    1.66306e+04    1.48880e+03   -4.25610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34330e+03    1.40966e+05    4.70175e+05   -2.77035e+04   -3.52602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93466e+04   -2.86957e+06    5.63160e+05   -2.30641e+06    7.58755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08699e+02   -2.07775e+02   -6.83238e+01    4.46560e-06


DD  step 73119999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       73120000   146240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24250e+03    2.43787e+04    1.64282e+04    1.47245e+03   -4.30544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30820e+03    1.41603e+05    4.72689e+05   -2.77561e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95810e+04   -2.87032e+06    5.65420e+05   -2.30490e+06    7.58824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.08564e+02    4.52006e+01    4.55639e-06


DD  step 73124999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       73125000   146250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71819e+03    2.41957e+04    1.68009e+04    1.42229e+03   -4.36816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22779e+03    1.40985e+05    4.74163e+05   -2.77800e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92769e+04   -2.87307e+06    5.67013e+05   -2.30606e+06    7.58887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10811e+02   -2.08923e+02   -6.07303e+00    4.64602e-06


DD  step 73129999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       73130000   146260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36953e+03    2.43361e+04    1.66042e+04    1.37954e+03   -4.23734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30833e+03    1.41707e+05    4.69033e+05   -2.77472e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95380e+04   -2.87036e+06    5.66247e+05   -2.30411e+06    7.58949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.08430e+02   -1.20765e+01    4.54001e-06


DD  step 73134999  vol min/aver 0.711  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       73135000   146270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49589e+03    2.40922e+04    1.66166e+04    1.46095e+03   -4.28505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25812e+03    1.41473e+05    4.75101e+05   -2.77662e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94876e+04   -2.87324e+06    5.64860e+05   -2.30838e+06    7.59022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.08715e+02    5.14630e+01    4.56445e-06


DD  step 73139999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       73140000   146280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55536e+03    2.37714e+04    1.65828e+04    1.46241e+03   -4.41424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26677e+03    1.41889e+05    4.72960e+05   -2.76932e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96572e+04   -2.87099e+06    5.65091e+05   -2.30590e+06    7.59086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.07620e+02    1.76816e+00    4.50813e-06


DD  step 73144999  vol min/aver 0.714  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
       73145000   146290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50556e+03    2.38367e+04    1.65390e+04    1.35061e+03   -4.43481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29290e+03    1.41629e+05    4.74044e+05   -2.76730e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95636e+04   -2.87072e+06    5.64616e+05   -2.30611e+06    7.59152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09497e+02   -2.07318e+02    1.37558e+01    4.69109e-06


DD  step 73149999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       73150000   146300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50181e+03    2.41479e+04    1.66439e+04    1.46485e+03   -4.30959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17065e+03    1.41312e+05    4.75198e+05   -2.77215e+04   -3.53563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93083e+04   -2.87391e+06    5.65261e+05   -2.30865e+06    7.59217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.08045e+02    2.61447e+00    4.41867e-06


DD  step 73154999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       73155000   146310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67140e+03    2.34039e+04    1.64335e+04    1.41168e+03   -4.22341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30244e+03    1.41771e+05    4.73799e+05   -2.77352e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94846e+04   -2.87230e+06    5.64838e+05   -2.30746e+06    7.59283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.08249e+02    1.67896e+01    4.54287e-06


DD  step 73159999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       73160000   146320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45854e+03    2.38888e+04    1.65639e+04    1.40555e+03   -4.36448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28312e+03    1.41429e+05    4.75353e+05   -2.76883e+04   -3.53561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.87382e+06    5.62706e+05   -2.31112e+06    7.59358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08450e+02   -2.07547e+02    1.45129e+01    4.55641e-06


DD  step 73164999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       73165000   146330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52083e+03    2.35387e+04    1.65790e+04    1.44546e+03   -4.40060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26251e+03    1.41463e+05    4.71853e+05   -2.77419e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93377e+04   -2.87172e+06    5.66803e+05   -2.30492e+06    7.59414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.08350e+02   -4.19019e+01    4.61850e-06


DD  step 73169999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       73170000   146340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69928e+03    2.35575e+04    1.66537e+04    1.40965e+03   -4.34993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37645e+03    1.41254e+05    4.75036e+05   -2.77377e+04   -3.53571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96452e+04   -2.87416e+06    5.64962e+05   -2.30920e+06    7.59490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.08287e+02    6.87983e+01    4.46297e-06


DD  step 73174999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       73175000   146350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56181e+03    2.40031e+04    1.65563e+04    1.34944e+03   -4.29437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26755e+03    1.42169e+05    4.69123e+05   -2.76991e+04   -3.52593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95754e+04   -2.86931e+06    5.64482e+05   -2.30483e+06    7.59547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.07708e+02   -7.54095e+01    4.49399e-06


DD  step 73179999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       73180000   146360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52566e+03    2.38416e+04    1.67145e+04    1.39646e+03   -4.32579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40401e+03    1.41390e+05    4.71436e+05   -2.76956e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94896e+04   -2.86861e+06    5.66130e+05   -2.30248e+06    7.59609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.07657e+02   -2.74397e+01    4.52526e-06


DD  step 73184999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       73185000   146370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18336e+03    2.38386e+04    1.65474e+04    1.42126e+03   -4.30877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26070e+03    1.41530e+05    4.71178e+05   -2.77463e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96042e+04   -2.87346e+06    5.63828e+05   -2.30964e+06    7.59678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09065e+02   -2.08416e+02   -5.56854e+01    4.50571e-06


DD  step 73189999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       73190000   146380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66269e+03    2.42786e+04    1.65174e+04    1.37778e+03   -4.32546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27735e+03    1.41128e+05    4.75019e+05   -2.76943e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94262e+04   -2.87115e+06    5.68022e+05   -2.30312e+06    7.59749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11364e+02   -2.07637e+02    4.87115e+01    4.62274e-06


DD  step 73194999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       73195000   146390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49541e+03    2.39102e+04    1.63976e+04    1.44960e+03   -4.23043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22315e+03    1.41178e+05    4.69753e+05   -2.76870e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93288e+04   -2.87128e+06    5.63962e+05   -2.30732e+06    7.59816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.07528e+02   -7.03472e+01    4.62999e-06


DD  step 73199999  vol min/aver 0.672  load imb.: force  1.5%  pme mesh/force 0.560
           Step           Time
       73200000   146400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43825e+03    2.40655e+04    1.66438e+04    1.48677e+03   -4.35412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32190e+03    1.41394e+05    4.71731e+05   -2.77528e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94387e+04   -2.87228e+06    5.65869e+05   -2.30641e+06    7.59884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.08513e+02    2.03899e+01    4.60594e-06


DD  step 73204999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       73205000   146410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70090e+03    2.42954e+04    1.65379e+04    1.43549e+03   -4.25705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36994e+03    1.41280e+05    4.74687e+05   -2.76623e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96477e+04   -2.86983e+06    5.67916e+05   -2.30192e+06    7.59952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11306e+02   -2.07159e+02    4.22488e+01    4.54456e-06


DD  step 73209999  vol min/aver 0.653  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       73210000   146420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41514e+03    2.41143e+04    1.65993e+04    1.43109e+03   -4.21038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35252e+03    1.41401e+05    4.71656e+05   -2.76906e+04   -3.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96210e+04   -2.86667e+06    5.64879e+05   -2.30180e+06    7.60015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.07581e+02    2.53359e+01    4.63125e-06

Writing checkpoint, step 73212650 at Wed Sep 13 08:16:54 2023



DD  step 73214999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       73215000   146430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59296e+03    2.38861e+04    1.66158e+04    1.40724e+03   -4.39370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33997e+03    1.41277e+05    4.71861e+05   -2.77407e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94332e+04   -2.87118e+06    5.64900e+05   -2.30628e+06    7.60078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.08332e+02   -3.09623e+01    4.55418e-06


DD  step 73219999  vol min/aver 0.682  load imb.: force  4.7%  pme mesh/force 0.575
           Step           Time
       73220000   146440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56942e+03    2.40463e+04    1.64981e+04    1.53120e+03   -4.38668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32542e+03    1.40807e+05    4.70278e+05   -2.77024e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96892e+04   -2.87077e+06    5.64757e+05   -2.30602e+06    7.60148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.07759e+02   -6.68149e+01    4.52844e-06


DD  step 73224999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       73225000   146450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55470e+03    2.37545e+04    1.66659e+04    1.41659e+03   -4.29672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33559e+03    1.41144e+05    4.70769e+05   -2.76915e+04   -3.52519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95106e+04   -2.86803e+06    5.65331e+05   -2.30270e+06    7.60215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.07595e+02   -4.10275e+01    4.52581e-06


DD  step 73229999  vol min/aver 0.668  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       73230000   146460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47812e+03    2.43272e+04    1.64784e+04    1.45311e+03   -4.26521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31967e+03    1.40881e+05    4.71859e+05   -2.76630e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96031e+04   -2.86817e+06    5.67108e+05   -2.30107e+06    7.60282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10863e+02   -2.07168e+02   -2.94692e+01    4.64981e-06


DD  step 73234999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       73235000   146470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50113e+03    2.35734e+04    1.64244e+04    1.39919e+03   -4.30867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21958e+03    1.41619e+05    4.74465e+05   -2.77774e+04   -3.53453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96618e+04   -2.87375e+06    5.66395e+05   -2.30735e+06    7.60343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.08883e+02    8.30052e+01    4.59988e-06


DD  step 73239999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       73240000   146480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51637e+03    2.37839e+04    1.65064e+04    1.42917e+03   -4.39324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22800e+03    1.41168e+05    4.69751e+05   -2.77386e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94940e+04   -2.87005e+06    5.64181e+05   -2.30587e+06    7.60413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09259e+02   -2.08301e+02   -6.16301e+01    4.58271e-06


DD  step 73244999  vol min/aver 0.650  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       73245000   146490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50039e+03    2.44030e+04    1.66195e+04    1.48073e+03   -4.28499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12380e+03    1.40431e+05    4.74494e+05   -2.77077e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93856e+04   -2.87122e+06    5.64144e+05   -2.30707e+06    7.60480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.07838e+02    6.35501e+01    4.54137e-06


DD  step 73249999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       73250000   146500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22558e+03    2.37933e+04    1.63579e+04    1.42438e+03   -4.17340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21731e+03    1.41224e+05    4.72747e+05   -2.77402e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97063e+04   -2.87098e+06    5.63961e+05   -2.30702e+06    7.60541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.08324e+02    9.77275e+00    4.54573e-06


DD  step 73254999  vol min/aver 0.686  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       73255000   146510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62302e+03    2.36024e+04    1.66705e+04    1.43629e+03   -4.36974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32227e+03    1.41185e+05    4.74290e+05   -2.77139e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93866e+04   -2.86956e+06    5.65022e+05   -2.30454e+06    7.60610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.07930e+02    5.16430e+01    4.50307e-06


DD  step 73259999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       73260000   146520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52177e+03    2.44239e+04    1.66423e+04    1.43548e+03   -4.32412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36687e+03    1.40810e+05    4.71288e+05   -2.77121e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91841e+04   -2.87072e+06    5.66173e+05   -2.30455e+06    7.60681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.07904e+02   -4.82840e+01    4.46646e-06


DD  step 73264999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       73265000   146530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65273e+03    2.41189e+04    1.64740e+04    1.43602e+03   -4.26137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29448e+03    1.41382e+05    4.73236e+05   -2.77189e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95943e+04   -2.86785e+06    5.67018e+05   -2.30083e+06    7.60743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10814e+02   -2.08005e+02    5.25420e+01    4.61139e-06


DD  step 73269999  vol min/aver 0.689  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       73270000   146540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62332e+03    2.42392e+04    1.64471e+04    1.43696e+03   -4.37863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24430e+03    1.41274e+05    4.69090e+05   -2.77283e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92746e+04   -2.87250e+06    5.64488e+05   -2.30801e+06    7.60812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.08146e+02   -1.01322e+02    4.49601e-06


DD  step 73274999  vol min/aver 0.651  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       73275000   146550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68334e+03    2.41534e+04    1.64680e+04    1.36848e+03   -4.36249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27150e+03    1.41172e+05    4.71215e+05   -2.76880e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94608e+04   -2.87055e+06    5.67196e+05   -2.30336e+06    7.60873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10911e+02   -2.07543e+02   -4.58595e+01    4.65905e-06


DD  step 73279999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       73280000   146560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22104e+03    2.37505e+04    1.66127e+04    1.33674e+03   -4.31611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34737e+03    1.41263e+05    4.75268e+05   -2.76869e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94051e+04   -2.87183e+06    5.65079e+05   -2.30675e+06    7.60940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.07526e+02    5.52788e+01    4.49987e-06


DD  step 73284999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       73285000   146570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38275e+03    2.40055e+04    1.65825e+04    1.49029e+03   -4.24783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21120e+03    1.40998e+05    4.68668e+05   -2.76808e+04   -3.52310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97557e+04   -2.86793e+06    5.66181e+05   -2.30175e+06    7.61007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.07435e+02   -1.15410e+02    4.56579e-06


DD  step 73289999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       73290000   146580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40503e+03    2.39823e+04    1.67672e+04    1.44511e+03   -4.32769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32710e+03    1.40916e+05    4.69439e+05   -2.76857e+04   -3.52611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93615e+04   -2.87048e+06    5.64835e+05   -2.30565e+06    7.61076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.07508e+02   -4.81047e+01    4.57551e-06


DD  step 73294999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       73295000   146590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57684e+03    2.37554e+04    1.66293e+04    1.45276e+03   -4.37877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33234e+03    1.41033e+05    4.71534e+05   -2.77498e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94418e+04   -2.87340e+06    5.63011e+05   -2.31039e+06    7.61144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08618e+02   -2.08468e+02   -1.63608e+01    4.48851e-06


DD  step 73299999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       73300000   146600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37997e+03    2.48163e+04    1.64429e+04    1.39282e+03   -4.31141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36983e+03    1.41262e+05    4.72771e+05   -2.76762e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93853e+04   -2.86886e+06    5.66295e+05   -2.30257e+06    7.61212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.07365e+02    3.53884e+01    4.41796e-06


DD  step 73304999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       73305000   146610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52168e+03    2.43207e+04    1.65536e+04    1.41397e+03   -4.36851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35113e+03    1.41139e+05    4.72567e+05   -2.77603e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93169e+04   -2.87121e+06    5.64524e+05   -2.30668e+06    7.61280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.08627e+02    3.15647e+01    4.54067e-06


DD  step 73309999  vol min/aver 0.666  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       73310000   146620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97686e+03    2.38839e+04    1.65484e+04    1.35800e+03   -4.27411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27340e+03    1.40335e+05    4.74028e+05   -2.77013e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.87050e+06    5.65358e+05   -2.30514e+06    7.61345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07742e+02   -4.00755e+01    4.57269e-06


DD  step 73314999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       73315000   146630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57805e+03    2.37173e+04    1.66459e+04    1.39527e+03   -4.41378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29669e+03    1.41356e+05    4.72674e+05   -2.76734e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94857e+04   -2.87066e+06    5.64164e+05   -2.30650e+06    7.61410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.07324e+02   -5.58867e+00    4.43036e-06


DD  step 73319999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       73320000   146640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55256e+03    2.40003e+04    1.64443e+04    1.46240e+03   -4.31687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23387e+03    1.41131e+05    4.73285e+05   -2.77011e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96465e+04   -2.87098e+06    5.64611e+05   -2.30637e+06    7.61475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.07738e+02    1.27625e+01    4.41634e-06


DD  step 73324999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       73325000   146650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54621e+03    2.36420e+04    1.64913e+04    1.37162e+03   -4.22588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17143e+03    1.40763e+05    4.76087e+05   -2.77214e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96300e+04   -2.87063e+06    5.62993e+05   -2.30763e+06    7.61546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08607e+02   -2.08043e+02    4.12491e+01    4.42418e-06


DD  step 73329999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       73330000   146660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32105e+03    2.38579e+04    1.66726e+04    1.37416e+03   -4.36368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29097e+03    1.41467e+05    4.76036e+05   -2.76895e+04   -3.53392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93140e+04   -2.87163e+06    5.65406e+05   -2.30623e+06    7.61608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.07565e+02    8.73018e+01    4.63818e-06


DD  step 73334999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       73335000   146670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46323e+03    2.37129e+04    1.65950e+04    1.41138e+03   -4.37848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24745e+03    1.41014e+05    4.74242e+05   -2.77389e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94435e+04   -2.87056e+06    5.65022e+05   -2.30554e+06    7.61672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.08306e+02    3.08931e+01    4.61640e-06


DD  step 73339999  vol min/aver 0.651  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       73340000   146680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50510e+03    2.39466e+04    1.64188e+04    1.52708e+03   -4.28143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38598e+03    1.40808e+05    4.74098e+05   -2.76792e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94022e+04   -2.86912e+06    5.64720e+05   -2.30440e+06    7.61742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.07411e+02   -1.41552e+01    4.52884e-06

Writing checkpoint, step 73342450 at Wed Sep 13 08:31:54 2023



DD  step 73344999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       73345000   146690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65033e+03    2.38791e+04    1.66982e+04    1.53084e+03   -4.30723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27041e+03    1.40665e+05    4.73702e+05   -2.77787e+04   -3.53472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95703e+04   -2.87484e+06    5.65521e+05   -2.30932e+06    7.61810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08903e+02    1.23545e+01    4.59956e-06


DD  step 73349999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       73350000   146700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81835e+03    2.37772e+04    1.67440e+04    1.37545e+03   -4.41822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18333e+03    1.40936e+05    4.74146e+05   -2.77450e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92896e+04   -2.87331e+06    5.66381e+05   -2.30693e+06    7.61867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.08397e+02    3.75472e+01    4.39569e-06


DD  step 73354999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       73355000   146710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46169e+03    2.35970e+04    1.65836e+04    1.35115e+03   -4.36085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38465e+03    1.41028e+05    4.70110e+05   -2.77419e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87145e+06    5.64631e+05   -2.30682e+06    7.61937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.08351e+02   -4.99296e+01    4.49246e-06


DD  step 73359999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       73360000   146720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46868e+03    2.41117e+04    1.66172e+04    1.39902e+03   -4.40253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29683e+03    1.41000e+05    4.72447e+05   -2.77027e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93407e+04   -2.86896e+06    5.65621e+05   -2.30334e+06    7.62004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.07763e+02   -1.40889e+00    4.44952e-06


DD  step 73364999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       73365000   146730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63521e+03    2.40517e+04    1.64926e+04    1.42005e+03   -4.36007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23618e+03    1.40761e+05    4.74293e+05   -2.76991e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.86972e+06    5.66570e+05   -2.30315e+06    7.62070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.07708e+02    5.23784e+01    4.54567e-06


DD  step 73369999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       73370000   146740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43714e+03    2.44830e+04    1.67084e+04    1.49162e+03   -4.24005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36785e+03    1.40622e+05    4.71414e+05   -2.77035e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95218e+04   -2.86810e+06    5.66186e+05   -2.30191e+06    7.62144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.07775e+02    2.44427e+00    4.51645e-06


DD  step 73374999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       73375000   146750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68121e+03    2.37907e+04    1.65090e+04    1.44537e+03   -4.21101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19278e+03    1.41174e+05    4.72234e+05   -2.76620e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98541e+04   -2.87095e+06    5.65399e+05   -2.30555e+06    7.62207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.07154e+02   -4.73655e+01    4.53329e-06


DD  step 73379999  vol min/aver 0.695  load imb.: force  3.6%  pme mesh/force 0.560
           Step           Time
       73380000   146760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62501e+03    2.39142e+04    1.66867e+04    1.39991e+03   -4.32896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17151e+03    1.40848e+05    4.71579e+05   -2.76979e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95781e+04   -2.87087e+06    5.65420e+05   -2.30545e+06    7.62274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.07690e+02   -5.30714e+01    4.53585e-06


DD  step 73384999  vol min/aver 0.676  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       73385000   146770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21724e+03    2.42523e+04    1.65979e+04    1.47380e+03   -4.28776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37236e+03    1.40863e+05    4.74402e+05   -2.76729e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93162e+04   -2.87152e+06    5.65462e+05   -2.30605e+06    7.62340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.07316e+02    4.36306e+01    4.55745e-06


DD  step 73389999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       73390000   146780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53332e+03    2.42757e+04    1.65951e+04    1.39182e+03   -4.30820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28580e+03    1.40899e+05    4.69381e+05   -2.77563e+04   -3.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94147e+04   -2.87012e+06    5.65576e+05   -2.30454e+06    7.62407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.08566e+02   -1.01100e+01    4.54181e-06


DD  step 73394999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       73395000   146790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50785e+03    2.39623e+04    1.63944e+04    1.44221e+03   -4.36274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26291e+03    1.41548e+05    4.74939e+05   -2.77188e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95021e+04   -2.87183e+06    5.65130e+05   -2.30670e+06    7.62474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.08004e+02    1.47775e+01    4.51830e-06


DD  step 73399999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       73400000   146800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73210e+03    2.39048e+04    1.66188e+04    1.44982e+03   -4.25087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14153e+03    1.40543e+05    4.73440e+05   -2.77254e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94300e+04   -2.86903e+06    5.63057e+05   -2.30597e+06    7.62538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08643e+02   -2.08103e+02    6.11517e+01    4.58613e-06


DD  step 73404999  vol min/aver 0.652  load imb.: force  5.2%  pme mesh/force 0.574
           Step           Time
       73405000   146810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78483e+03    2.41161e+04    1.66554e+04    1.39305e+03   -4.33725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18242e+03    1.41217e+05    4.74267e+05   -2.76849e+04   -3.53368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94954e+04   -2.87259e+06    5.65416e+05   -2.30718e+06    7.62608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.07497e+02   -2.95593e+01    4.43165e-06


DD  step 73409999  vol min/aver 0.670  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       73410000   146820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45384e+03    2.37822e+04    1.66418e+04    1.47162e+03   -4.36184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25844e+03    1.41271e+05    4.73909e+05   -2.76961e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95781e+04   -2.87325e+06    5.67028e+05   -2.30623e+06    7.62668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.07663e+02    1.38675e+00    4.51097e-06


DD  step 73414999  vol min/aver 0.664  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       73415000   146830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49978e+03    2.37288e+04    1.66561e+04    1.42642e+03   -4.34261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30356e+03    1.40953e+05    4.69331e+05   -2.77278e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94490e+04   -2.87028e+06    5.65263e+05   -2.30501e+06    7.62736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.08138e+02   -4.37062e+01    4.45902e-06


DD  step 73419999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       73420000   146840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42562e+03    2.37340e+04    1.63954e+04    1.40817e+03   -4.38383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42615e+03    1.41490e+05    4.73004e+05   -2.76600e+04   -3.52628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96366e+04   -2.86680e+06    5.66646e+05   -2.30016e+06    7.62794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.07123e+02    7.89928e+01    4.55901e-06


DD  step 73424999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       73425000   146850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51495e+03    2.39638e+04    1.64426e+04    1.42156e+03   -4.17499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17236e+03    1.41349e+05    4.75594e+05   -2.77451e+04   -3.53604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.87406e+06    5.67695e+05   -2.30636e+06    7.62867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.08398e+02    7.13160e+01    4.50280e-06


DD  step 73429999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       73430000   146860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60068e+03    2.39305e+04    1.66079e+04    1.45608e+03   -4.26938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11161e+03    1.41220e+05    4.74773e+05   -2.77623e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96137e+04   -2.87191e+06    5.64962e+05   -2.30694e+06    7.62942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.08656e+02    5.29636e+01    4.42366e-06


DD  step 73434999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.555
           Step           Time
       73435000   146870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52825e+03    2.35952e+04    1.63309e+04    1.41697e+03   -4.27967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34300e+03    1.41082e+05    4.71541e+05   -2.77328e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93954e+04   -2.87163e+06    5.64312e+05   -2.30732e+06    7.63002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.08213e+02    1.62584e+00    4.58438e-06


DD  step 73439999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       73440000   146880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62639e+03    2.41334e+04    1.64478e+04    1.38598e+03   -4.33053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30675e+03    1.40799e+05    4.73653e+05   -2.77364e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94526e+04   -2.87140e+06    5.65282e+05   -2.30612e+06    7.63074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.08268e+02    2.07940e+01    4.50169e-06


DD  step 73444999  vol min/aver 0.657  load imb.: force  6.0%  pme mesh/force 0.598
           Step           Time
       73445000   146890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31572e+03    2.39021e+04    1.65290e+04    1.40687e+03   -4.24389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31979e+03    1.40885e+05    4.72232e+05   -2.76456e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95764e+04   -2.86885e+06    5.67326e+05   -2.30152e+06    7.63135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10983e+02   -2.06908e+02   -3.00318e+01    4.54863e-06


DD  step 73449999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.577
           Step           Time
       73450000   146900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52928e+03    2.38322e+04    1.65586e+04    1.38308e+03   -4.22296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37786e+03    1.40788e+05    4.71211e+05   -2.77062e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94609e+04   -2.86961e+06    5.64617e+05   -2.30499e+06    7.63204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.07815e+02   -4.00818e+01    4.56836e-06


DD  step 73454999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       73455000   146910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64474e+03    2.38487e+04    1.65102e+04    1.41695e+03   -4.15016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21871e+03    1.40784e+05    4.73051e+05   -2.76499e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96401e+04   -2.86870e+06    5.67354e+05   -2.30134e+06    7.63269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10998e+02   -2.06973e+02    3.42065e+00    4.47144e-06


DD  step 73459999  vol min/aver 0.687  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       73460000   146920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37122e+03    2.33840e+04    1.65932e+04    1.40475e+03   -4.25668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34067e+03    1.41392e+05    4.72330e+05   -2.77640e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94004e+04   -2.87239e+06    5.65118e+05   -2.30727e+06    7.63335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.08682e+02    1.17910e+01    4.52256e-06


DD  step 73464999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       73465000   146930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42433e+03    2.36424e+04    1.68565e+04    1.44439e+03   -4.42788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21270e+03    1.41241e+05    4.76048e+05   -2.77532e+04   -3.53497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94424e+04   -2.87284e+06    5.65290e+05   -2.30755e+06    7.63406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.08519e+02    5.72972e+01    4.42096e-06


DD  step 73469999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       73470000   146940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77526e+03    2.35625e+04    1.66911e+04    1.41859e+03   -4.29465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23284e+03    1.41375e+05    4.75164e+05   -2.77142e+04   -3.53554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94323e+04   -2.87390e+06    5.63341e+05   -2.31056e+06    7.63479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08799e+02   -2.07934e+02    2.42896e+01    4.47866e-06

Writing checkpoint, step 73472300 at Wed Sep 13 08:46:54 2023



DD  step 73474999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       73475000   146950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49004e+03    2.35709e+04    1.67202e+04    1.41696e+03   -4.38006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24604e+03    1.41476e+05    4.71927e+05   -2.77103e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95797e+04   -2.87114e+06    5.65993e+05   -2.30514e+06    7.63537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07877e+02   -7.46252e+00    4.47347e-06


DD  step 73479999  vol min/aver 0.742  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       73480000   146960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46438e+03    2.36910e+04    1.65777e+04    1.38835e+03   -4.30191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17243e+03    1.40995e+05    4.71964e+05   -2.77168e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95791e+04   -2.87146e+06    5.64683e+05   -2.30678e+06    7.63602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.07974e+02   -5.74943e+01    4.63989e-06


DD  step 73484999  vol min/aver 0.738  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       73485000   146970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69003e+03    2.41727e+04    1.67186e+04    1.40855e+03   -4.37399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17315e+03    1.40825e+05    4.71029e+05   -2.76978e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93636e+04   -2.86863e+06    5.64539e+05   -2.30409e+06    7.63672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.07689e+02   -4.69399e+01    4.58035e-06


DD  step 73489999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       73490000   146980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46601e+03    2.38951e+04    1.66434e+04    1.44441e+03   -4.31507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36341e+03    1.41237e+05    4.72872e+05   -2.77527e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94998e+04   -2.87094e+06    5.64435e+05   -2.30651e+06    7.63740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.08512e+02    3.70301e+01    4.43700e-06


DD  step 73494999  vol min/aver 0.747  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       73495000   146990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31109e+03    2.40258e+04    1.67062e+04    1.50090e+03   -4.35834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22504e+03    1.41292e+05    4.73653e+05   -2.77113e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93960e+04   -2.87173e+06    5.63973e+05   -2.30776e+06    7.63810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.07892e+02    3.58679e+01    4.46651e-06


DD  step 73499999  vol min/aver 0.745  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       73500000   147000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33426e+03    2.31630e+04    1.67759e+04    1.51739e+03   -4.22182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25076e+03    1.41385e+05    4.70799e+05   -2.77445e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94584e+04   -2.87227e+06    5.63667e+05   -2.30860e+06    7.63872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08977e+02   -2.08389e+02    1.37574e+01    4.46302e-06


DD  step 73504999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       73505000   147010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65570e+03    2.36956e+04    1.64747e+04    1.38583e+03   -4.43738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33998e+03    1.40766e+05    4.70809e+05   -2.77300e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94984e+04   -2.87319e+06    5.66079e+05   -2.30711e+06    7.63942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.08173e+02   -3.18970e+01    4.36545e-06


DD  step 73509999  vol min/aver 0.729  load imb.: force  3.5%  pme mesh/force 0.562
           Step           Time
       73510000   147020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51142e+03    2.41335e+04    1.63561e+04    1.39468e+03   -4.25308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24068e+03    1.41080e+05    4.72370e+05   -2.77065e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94503e+04   -2.87218e+06    5.65379e+05   -2.30680e+06    7.64013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.07819e+02   -2.53587e+01    4.57366e-06


DD  step 73514999  vol min/aver 0.738  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       73515000   147030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18412e+03    2.40685e+04    1.65015e+04    1.50782e+03   -4.28335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49114e+03    1.41594e+05    4.70908e+05   -2.77339e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95938e+04   -2.87155e+06    5.66875e+05   -2.30467e+06    7.64074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.08231e+02    3.10323e+01    4.53347e-06


DD  step 73519999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       73520000   147040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76816e+03    2.40766e+04    1.63815e+04    1.47384e+03   -4.27898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16867e+03    1.41516e+05    4.72368e+05   -2.77178e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95783e+04   -2.87132e+06    5.64703e+05   -2.30661e+06    7.64148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.07989e+02   -2.46853e+01    4.40074e-06


DD  step 73524999  vol min/aver 0.745  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       73525000   147050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51265e+03    2.35554e+04    1.65629e+04    1.49086e+03   -4.26620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19629e+03    1.41430e+05    4.70351e+05   -2.77048e+04   -3.52567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94808e+04   -2.86906e+06    5.67600e+05   -2.30146e+06    7.64210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11133e+02   -2.07794e+02   -4.16976e+01    4.65540e-06


DD  step 73529999  vol min/aver 0.741  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       73530000   147060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26721e+03    2.41192e+04    1.67419e+04    1.51274e+03   -4.30830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27180e+03    1.40929e+05    4.73030e+05   -2.77232e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93611e+04   -2.87367e+06    5.66129e+05   -2.30754e+06    7.64276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.08069e+02   -2.14631e+01    4.37823e-06


DD  step 73534999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       73535000   147070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40407e+03    2.40689e+04    1.64337e+04    1.49980e+03   -4.29986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30995e+03    1.40698e+05    4.71407e+05   -2.77278e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94646e+04   -2.87106e+06    5.67772e+05   -2.30329e+06    7.64340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11227e+02   -2.08139e+02   -1.71829e-01    4.46517e-06


DD  step 73539999  vol min/aver 0.741  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       73540000   147080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55425e+03    2.42055e+04    1.65715e+04    1.35770e+03   -4.23705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27204e+03    1.40683e+05    4.71540e+05   -2.77517e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96733e+04   -2.86935e+06    5.65561e+05   -2.30379e+06    7.64411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.08497e+02    3.17831e+01    4.49374e-06


DD  step 73544999  vol min/aver 0.748  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       73545000   147090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68593e+03    2.39060e+04    1.68401e+04    1.40336e+03   -4.28198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22337e+03    1.41071e+05    4.71935e+05   -2.76795e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92541e+04   -2.87174e+06    5.65904e+05   -2.30584e+06    7.64475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.07416e+02   -9.63695e+01    4.38368e-06


DD  step 73549999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       73550000   147100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57788e+03    2.35826e+04    1.65338e+04    1.37952e+03   -4.24306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18888e+03    1.41100e+05    4.68895e+05   -2.77327e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94575e+04   -2.87373e+06    5.63492e+05   -2.31024e+06    7.64541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08881e+02   -2.08212e+02   -1.12673e+02    4.49450e-06


DD  step 73554999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       73555000   147110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74017e+03    2.37447e+04    1.63592e+04    1.42766e+03   -4.24133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12864e+03    1.41242e+05    4.74381e+05   -2.76919e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95184e+04   -2.86993e+06    5.64067e+05   -2.30586e+06    7.64612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.07601e+02    8.13519e+00    4.53737e-06


DD  step 73559999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.596
           Step           Time
       73560000   147120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32822e+03    2.38410e+04    1.66920e+04    1.39892e+03   -4.28642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17925e+03    1.41175e+05    4.72831e+05   -2.77140e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93556e+04   -2.87061e+06    5.67124e+05   -2.30349e+06    7.64683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10872e+02   -2.07932e+02    5.10841e+00    4.51146e-06


DD  step 73564999  vol min/aver 0.751  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       73565000   147130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45958e+03    2.43208e+04    1.66180e+04    1.46718e+03   -4.27178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34349e+03    1.41236e+05    4.71367e+05   -2.77224e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97614e+04   -2.86852e+06    5.65746e+05   -2.30277e+06    7.64747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.08058e+02    3.05849e+00    4.57496e-06


DD  step 73569999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       73570000   147140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31005e+03    2.39626e+04    1.63415e+04    1.41402e+03   -4.24779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38273e+03    1.41143e+05    4.73327e+05   -2.77003e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93092e+04   -2.87115e+06    5.64584e+05   -2.30657e+06    7.64812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.07726e+02    4.11039e+01    4.51397e-06


DD  step 73574999  vol min/aver 0.747  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       73575000   147150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52557e+03    2.39449e+04    1.64410e+04    1.49991e+03   -4.24168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19752e+03    1.41119e+05    4.70443e+05   -2.77036e+04   -3.52490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97954e+04   -2.86788e+06    5.66624e+05   -2.30126e+06    7.64879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.07776e+02   -5.77542e+01    4.60623e-06


DD  step 73579999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       73580000   147160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74750e+03    2.39640e+04    1.66019e+04    1.41245e+03   -4.34406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20178e+03    1.40622e+05    4.76897e+05   -2.77273e+04   -3.53607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94276e+04   -2.87327e+06    5.64653e+05   -2.30861e+06    7.64952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.08132e+02    6.66106e+01    4.55503e-06


DD  step 73584999  vol min/aver 0.743  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       73585000   147170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43993e+03    2.38841e+04    1.63946e+04    1.46273e+03   -4.23566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27485e+03    1.40660e+05    4.72692e+05   -2.77393e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87119e+06    5.63332e+05   -2.30786e+06    7.65010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08793e+02   -2.08312e+02   -1.56200e+00    4.45293e-06


DD  step 73589999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       73590000   147180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76511e+03    2.40707e+04    1.65855e+04    1.46679e+03   -4.26654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22161e+03    1.40578e+05    4.71875e+05   -2.77117e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94977e+04   -2.86990e+06    5.64810e+05   -2.30509e+06    7.65082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.07897e+02   -4.74833e+01    4.56134e-06


DD  step 73594999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       73595000   147190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44376e+03    2.39684e+04    1.65422e+04    1.38234e+03   -4.40012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26070e+03    1.41548e+05    4.71940e+05   -2.77018e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93450e+04   -2.87268e+06    5.67831e+05   -2.30485e+06    7.65143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11259e+02   -2.07748e+02   -1.98349e+01    4.46143e-06


DD  step 73599999  vol min/aver 0.735  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       73600000   147200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24538e+03    2.39490e+04    1.65819e+04    1.46976e+03   -4.40323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35352e+03    1.41088e+05    4.72031e+05   -2.77575e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95441e+04   -2.87330e+06    5.67350e+05   -2.30595e+06    7.65205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10996e+02   -2.08584e+02   -5.45010e+00    4.62710e-06

Writing checkpoint, step 73602150 at Wed Sep 13 09:01:54 2023



DD  step 73604999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       73605000   147210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37512e+03    2.40157e+04    1.65752e+04    1.39697e+03   -4.21850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31401e+03    1.41184e+05    4.73189e+05   -2.77611e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93410e+04   -2.87023e+06    5.65258e+05   -2.30497e+06    7.65275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.08639e+02    4.05688e+01    4.52383e-06


DD  step 73609999  vol min/aver 0.743  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       73610000   147220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60277e+03    2.35966e+04    1.67156e+04    1.48195e+03   -4.32199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38399e+03    1.41393e+05    4.71559e+05   -2.77769e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94455e+04   -2.87042e+06    5.67614e+05   -2.30281e+06    7.65339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.08875e+02    2.98175e+01    4.47349e-06


DD  step 73614999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       73615000   147230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69716e+03    2.39607e+04    1.65042e+04    1.38474e+03   -4.22209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27871e+03    1.40851e+05    4.70594e+05   -2.77117e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92901e+04   -2.87120e+06    5.65310e+05   -2.30589e+06    7.65408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.07898e+02   -3.89751e+01    4.46306e-06


DD  step 73619999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       73620000   147240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63434e+03    2.44511e+04    1.66127e+04    1.49892e+03   -4.17826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22153e+03    1.41030e+05    4.74963e+05   -2.77330e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96917e+04   -2.86976e+06    5.68894e+05   -2.30087e+06    7.65475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11842e+02   -2.08217e+02    4.01578e+01    4.60930e-06


DD  step 73624999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       73625000   147250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49932e+03    2.35847e+04    1.65268e+04    1.41516e+03   -4.11333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32368e+03    1.41389e+05    4.72035e+05   -2.76898e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93643e+04   -2.87114e+06    5.64193e+05   -2.30695e+06    7.65540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.07569e+02   -6.87471e+01    4.43510e-06


DD  step 73629999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       73630000   147260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53575e+03    2.37882e+04    1.65819e+04    1.45923e+03   -4.24006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27014e+03    1.41710e+05    4.75225e+05   -2.77024e+04   -3.53351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98612e+04   -2.87102e+06    5.65913e+05   -2.30511e+06    7.65608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07758e+02    6.09370e+01    4.52913e-06


DD  step 73634999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       73635000   147270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44216e+03    2.39165e+04    1.66032e+04    1.43002e+03   -4.26359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25794e+03    1.41210e+05    4.73414e+05   -2.77509e+04   -3.53256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93725e+04   -2.87293e+06    5.67091e+05   -2.30584e+06    7.65672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.08486e+02    5.20014e+01    4.52368e-06


DD  step 73639999  vol min/aver 0.744  load imb.: force  3.7%  pme mesh/force 0.569
           Step           Time
       73640000   147280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54400e+03    2.38020e+04    1.65598e+04    1.47074e+03   -4.31968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35127e+03    1.41682e+05    4.77987e+05   -2.77158e+04   -3.53581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95225e+04   -2.87092e+06    5.66595e+05   -2.30433e+06    7.65740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.07958e+02    1.04233e+02    4.46356e-06


DD  step 73644999  vol min/aver 0.751  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       73645000   147290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61883e+03    2.38812e+04    1.62794e+04    1.42420e+03   -4.25843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16118e+03    1.40503e+05    4.74966e+05   -2.76972e+04   -3.53443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94765e+04   -2.87408e+06    5.63313e+05   -2.31077e+06    7.65804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08783e+02   -2.07680e+02   -2.43713e+01    4.42953e-06


DD  step 73649999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       73650000   147300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32168e+03    2.39253e+04    1.63421e+04    1.46527e+03   -4.30116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28817e+03    1.41599e+05    4.74034e+05   -2.77246e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95383e+04   -2.86875e+06    5.63663e+05   -2.30509e+06    7.65871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08975e+02   -2.08091e+02    7.67392e+01    4.42952e-06


DD  step 73654999  vol min/aver 0.753  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       73655000   147310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51079e+03    2.34030e+04    1.65773e+04    1.46445e+03   -4.19999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24210e+03    1.41136e+05    4.72126e+05   -2.77297e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94080e+04   -2.87188e+06    5.65601e+05   -2.30628e+06    7.65933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.08167e+02   -3.02223e+01    4.43451e-06


DD  step 73659999  vol min/aver 0.724  load imb.: force  4.4%  pme mesh/force 0.582
           Step           Time
       73660000   147320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11661e+03    2.40332e+04    1.66466e+04    1.43819e+03   -4.34060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45566e+03    1.41251e+05    4.71488e+05   -2.76629e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96497e+04   -2.87284e+06    5.66872e+05   -2.30596e+06    7.66001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.07167e+02   -1.06729e+00    4.57908e-06


DD  step 73664999  vol min/aver 0.751  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       73665000   147330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32893e+03    2.41704e+04    1.65401e+04    1.30977e+03   -4.09046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35460e+03    1.41287e+05    4.73739e+05   -2.76908e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94634e+04   -2.87016e+06    5.65030e+05   -2.30513e+06    7.66073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.07585e+02    4.02408e+01    4.57485e-06


DD  step 73669999  vol min/aver 0.752  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       73670000   147340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46307e+03    2.33781e+04    1.63720e+04    1.35239e+03   -4.25738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24037e+03    1.41520e+05    4.73635e+05   -2.77024e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96306e+04   -2.87183e+06    5.65092e+05   -2.30674e+06    7.66133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.07758e+02   -4.31166e+01    4.59654e-06


DD  step 73674999  vol min/aver 0.755  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       73675000   147350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86922e+03    2.39819e+04    1.65390e+04    1.40780e+03   -4.23103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32444e+03    1.41445e+05    4.72777e+05   -2.77540e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95075e+04   -2.86921e+06    5.65424e+05   -2.30378e+06    7.66208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.08532e+02    9.90724e+00    4.49374e-06


DD  step 73679999  vol min/aver 0.758  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       73680000   147360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94038e+03    2.41239e+04    1.66458e+04    1.48829e+03   -4.12693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11830e+03    1.41551e+05    4.73732e+05   -2.77163e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95891e+04   -2.86780e+06    5.65131e+05   -2.30266e+06    7.66270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.07966e+02    2.67451e+01    4.32022e-06


DD  step 73684999  vol min/aver 0.745  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       73685000   147370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61198e+03    2.41237e+04    1.65796e+04    1.42837e+03   -4.32601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16612e+03    1.41264e+05    4.73167e+05   -2.77286e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95353e+04   -2.86909e+06    5.65604e+05   -2.30348e+06    7.66337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.08151e+02    3.06056e+01    4.44316e-06


DD  step 73689999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       73690000   147380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26607e+03    2.42171e+04    1.65105e+04    1.41327e+03   -4.23652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31324e+03    1.41206e+05    4.68951e+05   -2.77041e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95616e+04   -2.87185e+06    5.68309e+05   -2.30354e+06    7.66402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11522e+02   -2.07784e+02   -5.22958e+01    4.53749e-06


DD  step 73694999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       73695000   147390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39634e+03    2.39606e+04    1.64991e+04    1.47749e+03   -4.24218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41593e+03    1.41493e+05    4.70350e+05   -2.76993e+04   -3.52613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95232e+04   -2.86895e+06    5.66226e+05   -2.30273e+06    7.66469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.07712e+02   -2.97793e+01    4.49072e-06


DD  step 73699999  vol min/aver 0.747  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       73700000   147400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47054e+03    2.40562e+04    1.67148e+04    1.38340e+03   -4.35863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31506e+03    1.41092e+05    4.69555e+05   -2.77463e+04   -3.52495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94516e+04   -2.86902e+06    5.64261e+05   -2.30476e+06    7.66536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09303e+02   -2.08417e+02   -4.00611e+01    4.47858e-06


DD  step 73704999  vol min/aver 0.763  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       73705000   147410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53440e+03    2.33093e+04    1.62767e+04    1.43971e+03   -4.07611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18867e+03    1.41596e+05    4.70867e+05   -2.76873e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95146e+04   -2.87247e+06    5.62947e+05   -2.30952e+06    7.66601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08582e+02   -2.07532e+02   -7.33449e+01    4.48120e-06


DD  step 73709999  vol min/aver 0.745  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       73710000   147420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59850e+03    2.37993e+04    1.64473e+04    1.43603e+03   -4.28414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33685e+03    1.41649e+05    4.73361e+05   -2.76993e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94585e+04   -2.87036e+06    5.64600e+05   -2.30576e+06    7.66674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.07712e+02   -1.26491e+00    4.50520e-06


DD  step 73714999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       73715000   147430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61749e+03    2.41004e+04    1.65833e+04    1.42558e+03   -4.30430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27328e+03    1.41379e+05    4.75461e+05   -2.77463e+04   -3.53453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92598e+04   -2.87248e+06    5.64956e+05   -2.30753e+06    7.66737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.08416e+02    7.32424e+01    4.47351e-06


DD  step 73719999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       73720000   147440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23693e+03    2.38825e+04    1.65782e+04    1.46183e+03   -4.16677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19085e+03    1.41294e+05    4.74443e+05   -2.77728e+04   -3.53387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96368e+04   -2.87309e+06    5.65468e+05   -2.30762e+06    7.66804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.08814e+02    3.83416e+01    4.47188e-06


DD  step 73724999  vol min/aver 0.750  load imb.: force  4.0%  pme mesh/force 0.572
           Step           Time
       73725000   147450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62160e+03    2.35708e+04    1.64787e+04    1.44863e+03   -4.21862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29420e+03    1.41315e+05    4.72775e+05   -2.77183e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93762e+04   -2.87264e+06    5.64098e+05   -2.30855e+06    7.66872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.07996e+02   -1.34805e+01    4.46917e-06


DD  step 73729999  vol min/aver 0.754  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       73730000   147460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53166e+03    2.36838e+04    1.65485e+04    1.41771e+03   -4.26523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29834e+03    1.41598e+05    4.70811e+05   -2.76771e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96399e+04   -2.86921e+06    5.66276e+05   -2.30294e+06    7.66931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.07379e+02   -5.90035e+01    4.52057e-06

Writing checkpoint, step 73732050 at Wed Sep 13 09:16:54 2023



DD  step 73734999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       73735000   147470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48898e+03    2.39925e+04    1.65619e+04    1.31142e+03   -4.08722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43400e+03    1.41160e+05    4.71245e+05   -2.77499e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95205e+04   -2.86808e+06    5.64382e+05   -2.30370e+06    7.67006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.08470e+02    6.91720e+01    4.70094e-06


DD  step 73739999  vol min/aver 0.727  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       73740000   147480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40452e+03    2.39651e+04    1.63841e+04    1.36365e+03   -4.19131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29063e+03    1.41632e+05    4.73660e+05   -2.77071e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94981e+04   -2.86884e+06    5.64651e+05   -2.30419e+06    7.67070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09516e+02   -2.07829e+02    2.91804e+01    4.50029e-06


DD  step 73744999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       73745000   147490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70136e+03    2.37927e+04    1.64550e+04    1.50005e+03   -4.22586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21708e+03    1.41311e+05    4.72872e+05   -2.77440e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95313e+04   -2.87080e+06    5.63896e+05   -2.30690e+06    7.67133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09103e+02   -2.08381e+02    3.67215e+00    4.32962e-06


DD  step 73749999  vol min/aver 0.732  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       73750000   147500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83082e+03    2.41731e+04    1.63695e+04    1.47945e+03   -4.19027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26334e+03    1.41357e+05    4.74650e+05   -2.77462e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94927e+04   -2.87112e+06    5.68912e+05   -2.30221e+06    7.67199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.08415e+02    6.94060e+01    4.40935e-06


DD  step 73754999  vol min/aver 0.720  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       73755000   147510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35640e+03    2.42508e+04    1.64380e+04    1.42287e+03   -4.34751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36330e+03    1.41064e+05    4.74984e+05   -2.77236e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94144e+04   -2.87071e+06    5.64808e+05   -2.30590e+06    7.67269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.08076e+02    8.61977e+01    4.55492e-06


DD  step 73759999  vol min/aver 0.741  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       73760000   147520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39703e+03    2.38427e+04    1.65798e+04    1.45007e+03   -4.09043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24547e+03    1.41433e+05    4.71285e+05   -2.76633e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95373e+04   -2.87179e+06    5.65546e+05   -2.30624e+06    7.67331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.07173e+02   -1.02876e+02    4.55906e-06


DD  step 73764999  vol min/aver 0.745  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       73765000   147530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60440e+03    2.39695e+04    1.68558e+04    1.45763e+03   -4.27052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22594e+03    1.40600e+05    4.73185e+05   -2.76658e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95683e+04   -2.86946e+06    5.65182e+05   -2.30428e+06    7.67399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.07210e+02   -1.03214e+01    4.62958e-06


DD  step 73769999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       73770000   147540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44197e+03    2.40838e+04    1.64221e+04    1.50809e+03   -4.09606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30606e+03    1.41120e+05    4.75805e+05   -2.76961e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97387e+04   -2.86904e+06    5.66624e+05   -2.30241e+06    7.67468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.07664e+02    1.07789e+02    4.49819e-06


DD  step 73774999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       73775000   147550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65639e+03    2.44288e+04    1.65783e+04    1.41183e+03   -4.23348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37989e+03    1.40957e+05    4.72190e+05   -2.77178e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94113e+04   -2.87073e+06    5.67239e+05   -2.30350e+06    7.67538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.07989e+02    2.00318e+01    4.49009e-06


DD  step 73779999  vol min/aver 0.745  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       73780000   147560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58780e+03    2.38272e+04    1.66162e+04    1.40218e+03   -4.26678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05678e+03    1.40851e+05    4.71575e+05   -2.77160e+04   -3.52426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95104e+04   -2.86682e+06    5.63600e+05   -2.30322e+06    7.67601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08940e+02   -2.07962e+02    2.31699e+00    4.49906e-06


DD  step 73784999  vol min/aver 0.747  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       73785000   147570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62539e+03    2.38023e+04    1.65985e+04    1.43185e+03   -4.30245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10899e+03    1.41423e+05    4.72353e+05   -2.77389e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94100e+04   -2.87149e+06    5.65216e+05   -2.30628e+06    7.67665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.08306e+02   -4.69458e+01    4.46331e-06


DD  step 73789999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       73790000   147580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46887e+03    2.39521e+04    1.64512e+04    1.37434e+03   -4.15284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32179e+03    1.41381e+05    4.71754e+05   -2.76824e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92957e+04   -2.87104e+06    5.64013e+05   -2.30702e+06    7.67731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09167e+02   -2.07459e+02    2.74094e-01    4.55146e-06


DD  step 73794999  vol min/aver 0.749  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       73795000   147590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54223e+03    2.39934e+04    1.64041e+04    1.48761e+03   -4.17871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23915e+03    1.41633e+05    4.73695e+05   -2.77156e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93012e+04   -2.87170e+06    5.64317e+05   -2.30738e+06    7.67802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09333e+02   -2.07956e+02   -2.88025e-01    4.47435e-06


DD  step 73799999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       73800000   147600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48351e+03    2.41087e+04    1.64636e+04    1.43555e+03   -4.25801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27190e+03    1.41290e+05    4.76858e+05   -2.77168e+04   -3.53315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92781e+04   -2.86994e+06    5.67349e+05   -2.30259e+06    7.67866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.07975e+02    8.74019e+01    4.41625e-06


DD  step 73804999  vol min/aver 0.760  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       73805000   147610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95629e+03    2.38387e+04    1.63085e+04    1.41836e+03   -4.24523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16177e+03    1.40938e+05    4.73764e+05   -2.77347e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94836e+04   -2.87160e+06    5.66882e+05   -2.30471e+06    7.67933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.08243e+02   -1.67497e+01    4.58157e-06


DD  step 73809999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       73810000   147620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61148e+03    2.38164e+04    1.64133e+04    1.42106e+03   -4.12481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34392e+03    1.40940e+05    4.72682e+05   -2.77313e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94909e+04   -2.87017e+06    5.66268e+05   -2.30390e+06    7.67998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.08192e+02    1.54337e+01    4.46017e-06


DD  step 73814999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       73815000   147630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40473e+03    2.38558e+04    1.63639e+04    1.25731e+03   -4.15024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28819e+03    1.40670e+05    4.72279e+05   -2.76963e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93169e+04   -2.87226e+06    5.62536e+05   -2.30973e+06    7.68067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08357e+02   -2.07666e+02   -3.26218e+01    4.51691e-06


DD  step 73819999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       73820000   147640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37476e+03    2.38896e+04    1.64066e+04    1.40886e+03   -4.13463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36826e+03    1.41533e+05    4.72642e+05   -2.77169e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94833e+04   -2.87030e+06    5.66534e+05   -2.30377e+06    7.68126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.07976e+02    8.36452e+00    4.54901e-06


DD  step 73824999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       73825000   147650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46620e+03    2.41121e+04    1.65257e+04    1.54354e+03   -4.11076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31915e+03    1.41439e+05    4.72017e+05   -2.77203e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96058e+04   -2.86777e+06    5.67290e+05   -2.30048e+06    7.68193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10963e+02   -2.08027e+02    2.42730e+01    4.50367e-06


DD  step 73829999  vol min/aver 0.740  load imb.: force  2.0%  pme mesh/force 0.574
           Step           Time
       73830000   147660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31035e+03    2.39424e+04    1.65480e+04    1.40365e+03   -4.23620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29880e+03    1.41218e+05    4.73086e+05   -2.77388e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93558e+04   -2.87245e+06    5.64912e+05   -2.30754e+06    7.68261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.08304e+02    5.78278e+00    4.39212e-06


DD  step 73834999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       73835000   147670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41561e+03    2.40148e+04    1.63138e+04    1.40147e+03   -4.08783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21706e+03    1.41444e+05    4.70546e+05   -2.77208e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95430e+04   -2.86970e+06    5.66188e+05   -2.30351e+06    7.68327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.08035e+02   -3.86933e+01    4.59449e-06


DD  step 73839999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       73840000   147680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57880e+03    2.35075e+04    1.65872e+04    1.39877e+03   -4.26658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27012e+03    1.41454e+05    4.72610e+05   -2.76987e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92112e+04   -2.87281e+06    5.65784e+05   -2.30703e+06    7.68394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.07702e+02   -5.42329e+01    4.62507e-06


DD  step 73844999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       73845000   147690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70383e+03    2.34921e+04    1.65739e+04    1.40219e+03   -4.18025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22952e+03    1.40999e+05    4.74859e+05   -2.76948e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93806e+04   -2.87039e+06    5.66473e+05   -2.30391e+06    7.68460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.07644e+02    9.66074e+00    4.52594e-06


DD  step 73849999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       73850000   147700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58852e+03    2.39597e+04    1.65243e+04    1.30929e+03   -4.22137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34342e+03    1.41506e+05    4.71449e+05   -2.77828e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.86864e+06    5.66820e+05   -2.30182e+06    7.68525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10705e+02   -2.08964e+02    3.73079e+01    4.51219e-06


DD  step 73854999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       73855000   147710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66834e+03    2.38430e+04    1.65028e+04    1.34629e+03   -4.17004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18415e+03    1.40567e+05    4.75264e+05   -2.77531e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95195e+04   -2.87097e+06    5.63556e+05   -2.30742e+06    7.68592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08916e+02   -2.08519e+02    7.39240e+01    4.55879e-06


DD  step 73859999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       73860000   147720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74082e+03    2.43775e+04    1.64104e+04    1.45023e+03   -4.12511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23937e+03    1.41340e+05    4.73174e+05   -2.77398e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95728e+04   -2.86842e+06    5.69123e+05   -2.29930e+06    7.68658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11968e+02   -2.08318e+02    6.17479e+01    4.56894e-06

Writing checkpoint, step 73861900 at Wed Sep 13 09:31:54 2023



DD  step 73864999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       73865000   147730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54650e+03    2.40721e+04    1.65181e+04    1.49473e+03   -4.30695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30932e+03    1.41016e+05    4.73811e+05   -2.76986e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96377e+04   -2.87082e+06    5.66228e+05   -2.30459e+06    7.68722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.07701e+02    3.71092e+01    4.60243e-06


DD  step 73869999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       73870000   147740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49602e+03    2.42866e+04    1.63277e+04    1.29367e+03   -4.29469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17985e+03    1.41047e+05    4.73896e+05   -2.77214e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95014e+04   -2.87136e+06    5.64442e+05   -2.30692e+06    7.68791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.08043e+02    3.00336e+01    4.38237e-06


DD  step 73874999  vol min/aver 0.745  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       73875000   147750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40142e+03    2.37992e+04    1.65798e+04    1.35737e+03   -4.22921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44477e+03    1.40938e+05    4.75358e+05   -2.77065e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94029e+04   -2.87221e+06    5.66207e+05   -2.30600e+06    7.68855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.07819e+02    5.30903e+01    4.47414e-06


DD  step 73879999  vol min/aver 0.758  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       73880000   147760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35464e+03    2.42462e+04    1.64115e+04    1.30606e+03   -4.16187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27156e+03    1.41167e+05    4.75137e+05   -2.76860e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97366e+04   -2.87136e+06    5.65700e+05   -2.30566e+06    7.68923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07513e+02    5.14036e+01    4.48984e-06


DD  step 73884999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       73885000   147770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43688e+03    2.37104e+04    1.64751e+04    1.32060e+03   -4.16899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39963e+03    1.41368e+05    4.72572e+05   -2.77304e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92663e+04   -2.87214e+06    5.66854e+05   -2.30529e+06    7.68990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.08178e+02    8.68668e+01    4.42940e-06


DD  step 73889999  vol min/aver 0.740  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       73890000   147780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67509e+03    2.41385e+04    1.67239e+04    1.35203e+03   -4.24457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22500e+03    1.40759e+05    4.73490e+05   -2.77122e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92976e+04   -2.86915e+06    5.63604e+05   -2.30555e+06    7.69061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08942e+02   -2.07906e+02    7.71838e+00    4.57357e-06


DD  step 73894999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       73895000   147790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50012e+03    2.38815e+04    1.65675e+04    1.44601e+03   -4.16939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39721e+03    1.41717e+05    4.71010e+05   -2.77070e+04   -3.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95560e+04   -2.86783e+06    5.65562e+05   -2.30227e+06    7.69124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.07828e+02    9.42181e+00    4.54158e-06


DD  step 73899999  vol min/aver 0.742  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       73900000   147800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37657e+03    2.36576e+04    1.64674e+04    1.46042e+03   -4.20707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22677e+03    1.40922e+05    4.71769e+05   -2.76995e+04   -3.52744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95671e+04   -2.86990e+06    5.65506e+05   -2.30439e+06    7.69189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.07714e+02   -3.93403e+01    4.67555e-06


DD  step 73904999  vol min/aver 0.757  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       73905000   147810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53820e+03    2.36566e+04    1.65792e+04    1.40773e+03   -4.17619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38593e+03    1.41406e+05    4.72565e+05   -2.77006e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93564e+04   -2.87145e+06    5.67882e+05   -2.30357e+06    7.69260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11287e+02   -2.07731e+02   -1.07620e+00    4.65221e-06


DD  step 73909999  vol min/aver 0.739  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       73910000   147820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58487e+03    2.39366e+04    1.64976e+04    1.44758e+03   -4.25025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19589e+03    1.40755e+05    4.75411e+05   -2.77343e+04   -3.53411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95578e+04   -2.87270e+06    5.65293e+05   -2.30741e+06    7.69334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.08237e+02    5.94958e+01    4.59765e-06


DD  step 73914999  vol min/aver 0.736  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       73915000   147830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43299e+03    2.37330e+04    1.66339e+04    1.48984e+03   -4.14594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16872e+03    1.40916e+05    4.68915e+05   -2.77318e+04   -3.52702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93329e+04   -2.87228e+06    5.63695e+05   -2.30858e+06    7.69397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08992e+02   -2.08199e+02   -1.40331e+02    4.65747e-06


DD  step 73919999  vol min/aver 0.753  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       73920000   147840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14834e+03    2.39267e+04    1.65537e+04    1.55122e+03   -4.21479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37117e+03    1.40759e+05    4.74561e+05   -2.77513e+04   -3.53510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94463e+04   -2.87475e+06    5.64904e+05   -2.30984e+06    7.69466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.08492e+02    7.61344e+01    4.55033e-06


DD  step 73924999  vol min/aver 0.755  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       73925000   147850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42302e+03    2.39887e+04    1.66467e+04    1.42751e+03   -4.11715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43240e+03    1.40987e+05    4.73313e+05   -2.76375e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94167e+04   -2.87167e+06    5.65691e+05   -2.30598e+06    7.69533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.06787e+02   -4.51503e+01    4.64812e-06


DD  step 73929999  vol min/aver 0.754  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       73930000   147860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38224e+03    2.37607e+04    1.65615e+04    1.46789e+03   -4.10661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28102e+03    1.41083e+05    4.72842e+05   -2.76866e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96168e+04   -2.87043e+06    5.64274e+05   -2.30616e+06    7.69597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.07521e+02   -1.12813e+01    4.52064e-06


DD  step 73934999  vol min/aver 0.763  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       73935000   147870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51700e+03    2.39922e+04    1.65350e+04    1.50324e+03   -4.20383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15360e+03    1.40526e+05    4.75920e+05   -2.77871e+04   -3.53295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97697e+04   -2.87102e+06    5.66957e+05   -2.30406e+06    7.69663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.09029e+02    9.63698e+01    4.40978e-06


DD  step 73939999  vol min/aver 0.740  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       73940000   147880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59680e+03    2.36899e+04    1.65536e+04    1.40822e+03   -4.33629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27503e+03    1.41272e+05    4.70517e+05   -2.77311e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95742e+04   -2.87299e+06    5.63854e+05   -2.30914e+06    7.69733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.08189e+02   -6.65371e+01    4.41096e-06


DD  step 73944999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       73945000   147890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56126e+03    2.34273e+04    1.63671e+04    1.35221e+03   -4.15179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28076e+03    1.40903e+05    4.73325e+05   -2.76953e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93116e+04   -2.87294e+06    5.62952e+05   -2.30998e+06    7.69796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08585e+02   -2.07651e+02   -3.45467e+01    4.41368e-06


DD  step 73949999  vol min/aver 0.744  load imb.: force  4.3%  pme mesh/force 0.582
           Step           Time
       73950000   147900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62523e+03    2.41316e+04    1.64857e+04    1.59160e+03   -4.19909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27517e+03    1.41045e+05    4.72932e+05   -2.76663e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97282e+04   -2.86667e+06    5.65728e+05   -2.30094e+06    7.69864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.07217e+02    1.25633e+01    4.56851e-06


DD  step 73954999  vol min/aver 0.741  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       73955000   147910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78124e+03    2.41969e+04    1.65905e+04    1.48012e+03   -4.08655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17480e+03    1.40842e+05    4.75503e+05   -2.76757e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94920e+04   -2.86888e+06    5.66719e+05   -2.30216e+06    7.69928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.07358e+02    8.10143e+00    4.57836e-06


DD  step 73959999  vol min/aver 0.738  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       73960000   147920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56309e+03    2.35671e+04    1.66755e+04    1.40571e+03   -4.28911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23014e+03    1.41430e+05    4.74328e+05   -2.77088e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93620e+04   -2.87193e+06    5.64298e+05   -2.30763e+06    7.69991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.07853e+02    2.24503e+01    4.62786e-06


DD  step 73964999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       73965000   147930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48436e+03    2.39463e+04    1.64797e+04    1.38564e+03   -4.21113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08157e+03    1.41316e+05    4.75077e+05   -2.77368e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97538e+04   -2.87206e+06    5.65516e+05   -2.30654e+06    7.70062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.08274e+02    4.17653e+01    4.65607e-06


DD  step 73969999  vol min/aver 0.749  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       73970000   147940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77260e+03    2.42970e+04    1.66882e+04    1.42082e+03   -4.25202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22767e+03    1.40946e+05    4.69311e+05   -2.76773e+04   -3.52266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97704e+04   -2.86616e+06    5.65589e+05   -2.30057e+06    7.70133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.07382e+02   -1.06157e+02    4.49726e-06


DD  step 73974999  vol min/aver 0.758  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       73975000   147950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56305e+03    2.37112e+04    1.65226e+04    1.43440e+03   -4.25209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22079e+03    1.41620e+05    4.75351e+05   -2.77456e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95645e+04   -2.86981e+06    5.64120e+05   -2.30569e+06    7.70197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.08406e+02    4.85843e+01    4.61231e-06


DD  step 73979999  vol min/aver 0.750  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       73980000   147960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54906e+03    2.41655e+04    1.66602e+04    1.46795e+03   -4.19022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29957e+03    1.41382e+05    4.73751e+05   -2.77251e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98067e+04   -2.87113e+06    5.66716e+05   -2.30441e+06    7.70265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.08098e+02    5.37565e+01    4.39469e-06


DD  step 73984999  vol min/aver 0.745  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       73985000   147970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39321e+03    2.39363e+04    1.65439e+04    1.29896e+03   -4.29135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35764e+03    1.41226e+05    4.71863e+05   -2.77310e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97856e+04   -2.87120e+06    5.66305e+05   -2.30489e+06    7.70327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.08187e+02    1.35010e+01    4.59461e-06


DD  step 73989999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       73990000   147980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59908e+03    2.38489e+04    1.65982e+04    1.47458e+03   -4.25006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22284e+03    1.41024e+05    4.75350e+05   -2.76793e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95756e+04   -2.87110e+06    5.65562e+05   -2.30554e+06    7.70396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.07412e+02    3.56084e+01    4.52398e-06

Writing checkpoint, step 73991850 at Wed Sep 13 09:46:54 2023



DD  step 73994999  vol min/aver 0.736  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       73995000   147990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45059e+03    2.39647e+04    1.66004e+04    1.42896e+03   -4.25872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30112e+03    1.41386e+05    4.70807e+05   -2.77232e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93572e+04   -2.86976e+06    5.62651e+05   -2.30711e+06    7.70462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08420e+02   -2.08070e+02    3.12504e+01    4.45749e-06


DD  step 73999999  vol min/aver 0.744  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       74000000   148000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60621e+03    2.36518e+04    1.66621e+04    1.43687e+03   -4.18527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25711e+03    1.40841e+05    4.74060e+05   -2.77358e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94268e+04   -2.87180e+06    5.65015e+05   -2.30679e+06    7.70529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.08258e+02    5.71691e+01    4.58384e-06


DD  step 74004999  vol min/aver 0.762  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       74005000   148010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51189e+03    2.41322e+04    1.64591e+04    1.46018e+03   -4.21202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11314e+03    1.41371e+05    4.70538e+05   -2.77172e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96761e+04   -2.87139e+06    5.65574e+05   -2.30582e+06    7.70595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.07980e+02   -9.37875e+01    4.60471e-06


DD  step 74009999  vol min/aver 0.742  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       74010000   148020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58165e+03    2.38977e+04    1.67353e+04    1.37975e+03   -4.27593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20181e+03    1.40963e+05    4.74510e+05   -2.77113e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94601e+04   -2.86964e+06    5.66042e+05   -2.30360e+06    7.70664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.07892e+02    7.75035e+01    4.53829e-06


DD  step 74014999  vol min/aver 0.756  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       74015000   148030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34466e+03    2.34145e+04    1.65719e+04    1.34871e+03   -4.05739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26386e+03    1.41137e+05    4.72648e+05   -2.77238e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94156e+04   -2.87293e+06    5.63811e+05   -2.30912e+06    7.70725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09056e+02   -2.08079e+02   -4.28028e+01    4.66181e-06


DD  step 74019999  vol min/aver 0.755  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       74020000   148040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54542e+03    2.32865e+04    1.64197e+04    1.41575e+03   -4.20476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14017e+03    1.41380e+05    4.69578e+05   -2.77116e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95935e+04   -2.87035e+06    5.62676e+05   -2.30767e+06    7.70792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08434e+02   -2.07896e+02   -1.24243e+02    4.50656e-06


DD  step 74024999  vol min/aver 0.748  load imb.: force  4.2%  pme mesh/force 0.585
           Step           Time
       74025000   148050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59432e+03    2.37222e+04    1.66175e+04    1.57293e+03   -4.18979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22474e+03    1.41306e+05    4.74266e+05   -2.77228e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93819e+04   -2.87100e+06    5.66321e+05   -2.30468e+06    7.70859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.08063e+02    9.69345e-01    4.55143e-06


DD  step 74029999  vol min/aver 0.764  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       74030000   148060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58552e+03    2.41264e+04    1.66904e+04    1.43394e+03   -4.21982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20852e+03    1.40735e+05    4.74369e+05   -2.77029e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96336e+04   -2.86968e+06    5.64921e+05   -2.30476e+06    7.70928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.07766e+02    1.84523e+01    4.47647e-06


DD  step 74034999  vol min/aver 0.753  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       74035000   148070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34761e+03    2.43008e+04    1.64077e+04    1.37158e+03   -4.33736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30030e+03    1.41361e+05    4.69938e+05   -2.76676e+04   -3.52496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95062e+04   -2.86843e+06    5.68360e+05   -2.30007e+06    7.70989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11549e+02   -2.07238e+02   -6.52895e+01    4.62889e-06


DD  step 74039999  vol min/aver 0.765  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       74040000   148080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54048e+03    2.38577e+04    1.65986e+04    1.38026e+03   -4.39323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32565e+03    1.41342e+05    4.71708e+05   -2.77662e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93421e+04   -2.87548e+06    5.64498e+05   -2.31099e+06    7.71059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.08715e+02    8.08446e+00    4.47371e-06


DD  step 74044999  vol min/aver 0.758  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       74045000   148090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44193e+03    2.43352e+04    1.63864e+04    1.49648e+03   -4.34639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26417e+03    1.40903e+05    4.70491e+05   -2.76925e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94353e+04   -2.87378e+06    5.65881e+05   -2.30790e+06    7.71128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.07610e+02   -8.64503e+01    4.40797e-06


DD  step 74049999  vol min/aver 0.754  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       74050000   148100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51892e+03    2.39952e+04    1.64759e+04    1.36582e+03   -4.18702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13265e+03    1.41034e+05    4.71704e+05   -2.77146e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94785e+04   -2.86947e+06    5.63864e+05   -2.30560e+06    7.71196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09085e+02   -2.07941e+02   -4.54121e+01    4.65712e-06


DD  step 74054999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       74055000   148110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46266e+03    2.36131e+04    1.63925e+04    1.41997e+03   -4.08728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41392e+03    1.40714e+05    4.73107e+05   -2.77754e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93785e+04   -2.87407e+06    5.65867e+05   -2.30820e+06    7.71261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.08853e+02    3.99508e+01    4.52662e-06


DD  step 74059999  vol min/aver 0.759  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       74060000   148120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59332e+03    2.40320e+04    1.64988e+04    1.42536e+03   -4.15058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24807e+03    1.40847e+05    4.69955e+05   -2.77111e+04   -3.52424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94793e+04   -2.86802e+06    5.66844e+05   -2.30118e+06    7.71325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.07888e+02   -7.42624e+01    4.69364e-06


DD  step 74064999  vol min/aver 0.739  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       74065000   148130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63003e+03    2.39058e+04    1.67329e+04    1.45447e+03   -4.26728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25827e+03    1.41338e+05    4.71141e+05   -2.76792e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93785e+04   -2.87019e+06    5.67387e+05   -2.30280e+06    7.71393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11016e+02   -2.07411e+02   -3.30670e+01    4.37503e-06


DD  step 74069999  vol min/aver 0.744  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       74070000   148140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26400e+03    2.37476e+04    1.65563e+04    1.43242e+03   -4.16586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22914e+03    1.40633e+05    4.74689e+05   -2.77212e+04   -3.53369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95628e+04   -2.87346e+06    5.66059e+05   -2.30741e+06    7.71459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.08040e+02    1.56115e+01    4.45900e-06


DD  step 74074999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       74075000   148150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65546e+03    2.36706e+04    1.64470e+04    1.44683e+03   -4.33298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18057e+03    1.40268e+05    4.69899e+05   -2.77187e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92723e+04   -2.87323e+06    5.63867e+05   -2.30936e+06    7.71524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.08003e+02   -1.30321e+02    4.50154e-06


DD  step 74079999  vol min/aver 0.759  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       74080000   148160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62700e+03    2.39347e+04    1.64376e+04    1.47975e+03   -4.28413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32119e+03    1.40897e+05    4.71845e+05   -2.77069e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95567e+04   -2.86902e+06    5.67595e+05   -2.30143e+06    7.71595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11130e+02   -2.07825e+02   -3.94583e+00    4.61049e-06


DD  step 74084999  vol min/aver 0.751  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       74085000   148170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55734e+03    2.40142e+04    1.65696e+04    1.37341e+03   -4.14049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21851e+03    1.40452e+05    4.71246e+05   -2.77220e+04   -3.52462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95329e+04   -2.86752e+06    5.65410e+05   -2.30211e+06    7.71664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.08052e+02   -1.56380e+01    4.41095e-06


DD  step 74089999  vol min/aver 0.774  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       74090000   148180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38590e+03    2.38928e+04    1.67815e+04    1.36025e+03   -4.34233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19740e+03    1.41349e+05    4.71820e+05   -2.77161e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95409e+04   -2.86859e+06    5.64099e+05   -2.30449e+06    7.71727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09214e+02   -2.07964e+02    1.08020e+01    4.67030e-06


DD  step 74094999  vol min/aver 0.751  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       74095000   148190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56733e+03    2.40591e+04    1.65149e+04    1.50597e+03   -4.31719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28516e+03    1.40747e+05    4.68284e+05   -2.77109e+04   -3.52220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93001e+04   -2.86797e+06    5.67147e+05   -2.30082e+06    7.71791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.07886e+02   -5.51158e+01    4.59101e-06


DD  step 74099999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       74100000   148200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69885e+03    2.36403e+04    1.66294e+04    1.51927e+03   -4.21798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33193e+03    1.41482e+05    4.72010e+05   -2.77105e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96659e+04   -2.87251e+06    5.65915e+05   -2.30660e+06    7.71862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.07879e+02   -3.82796e+01    4.43131e-06


DD  step 74104999  vol min/aver 0.732  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       74105000   148210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59221e+03    2.44037e+04    1.66496e+04    1.44766e+03   -4.23079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28081e+03    1.40426e+05    4.72433e+05   -2.78254e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93132e+04   -2.87090e+06    5.65219e+05   -2.30568e+06    7.71935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.09605e+02    1.04140e+01    4.49599e-06


DD  step 74109999  vol min/aver 0.743  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       74110000   148220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68830e+03    2.42009e+04    1.65309e+04    1.47070e+03   -4.15217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22267e+03    1.41443e+05    4.70514e+05   -2.76703e+04   -3.52545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94625e+04   -2.86774e+06    5.65261e+05   -2.30248e+06    7.71998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.07278e+02   -3.05091e+01    4.63101e-06


DD  step 74114999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       74115000   148230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27911e+03    2.42050e+04    1.65241e+04    1.35125e+03   -4.22421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24638e+03    1.40963e+05    4.72612e+05   -2.76891e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94276e+04   -2.87493e+06    5.64100e+05   -2.31083e+06    7.72066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09214e+02   -2.07558e+02   -4.19994e+01    4.46013e-06


DD  step 74119999  vol min/aver 0.747  load imb.: force  1.7%  pme mesh/force 0.561
           Step           Time
       74120000   148240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68662e+03    2.38376e+04    1.66767e+04    1.47079e+03   -4.19472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30617e+03    1.40656e+05    4.70742e+05   -2.76953e+04   -3.52528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94940e+04   -2.86830e+06    5.66176e+05   -2.30213e+06    7.72129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07651e+02   -3.40429e+01    4.70892e-06

Writing checkpoint, step 74121700 at Wed Sep 13 10:01:54 2023



DD  step 74124999  vol min/aver 0.753  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       74125000   148250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42136e+03    2.37786e+04    1.66451e+04    1.47128e+03   -4.18671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33076e+03    1.40956e+05    4.73728e+05   -2.77173e+04   -3.53523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94914e+04   -2.87531e+06    5.64298e+05   -2.31101e+06    7.72194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.07982e+02   -1.58406e+00    4.59332e-06


DD  step 74129999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       74130000   148260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67622e+03    2.38335e+04    1.66298e+04    1.49076e+03   -4.28137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13355e+03    1.40676e+05    4.77022e+05   -2.77224e+04   -3.53406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94161e+04   -2.87118e+06    5.66596e+05   -2.30459e+06    7.72264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.08058e+02    1.02104e+02    4.59652e-06


DD  step 74134999  vol min/aver 0.756  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       74135000   148270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61246e+03    2.37548e+04    1.66181e+04    1.48546e+03   -4.26264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27374e+03    1.40956e+05    4.72393e+05   -2.77082e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93815e+04   -2.87044e+06    5.64489e+05   -2.30595e+06    7.72332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.07846e+02   -2.41601e+01    4.49800e-06


DD  step 74139999  vol min/aver 0.752  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       74140000   148280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50690e+03    2.39189e+04    1.67465e+04    1.46157e+03   -4.36937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18174e+03    1.41821e+05    4.73957e+05   -2.77633e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94792e+04   -2.87034e+06    5.64004e+05   -2.30633e+06    7.72401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09162e+02   -2.08672e+02    7.07356e+01    4.48214e-06


DD  step 74144999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       74145000   148290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43860e+03    2.37868e+04    1.65964e+04    1.43292e+03   -4.20458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09798e+03    1.40919e+05    4.73608e+05   -2.76997e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93253e+04   -2.87131e+06    5.64267e+05   -2.30705e+06    7.72457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.07718e+02    1.91106e+01    4.55241e-06


DD  step 74149999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       74150000   148300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59177e+03    2.38598e+04    1.64604e+04    1.40670e+03   -4.13646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11186e+03    1.40930e+05    4.72835e+05   -2.77198e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95616e+04   -2.87270e+06    5.65676e+05   -2.30702e+06    7.72534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.08018e+02   -3.48493e+01    4.59703e-06


DD  step 74154999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       74155000   148310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48994e+03    2.39200e+04    1.65203e+04    1.32545e+03   -4.18722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28434e+03    1.41009e+05    4.72203e+05   -2.77032e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96393e+04   -2.86833e+06    5.63763e+05   -2.30457e+06    7.72600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.07770e+02    3.14623e+01    4.49731e-06


DD  step 74159999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       74160000   148320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61826e+03    2.39329e+04    1.66521e+04    1.49264e+03   -4.23232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37833e+03    1.40449e+05    4.74716e+05   -2.77595e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93593e+04   -2.87094e+06    5.65007e+05   -2.30593e+06    7.72674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.08614e+02    7.81299e+01    4.54505e-06


DD  step 74164999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       74165000   148330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33475e+03    2.40560e+04    1.64728e+04    1.44277e+03   -4.11307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27683e+03    1.40618e+05    4.71759e+05   -2.76767e+04   -3.52691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96557e+04   -2.86909e+06    5.65013e+05   -2.30407e+06    7.72732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.07373e+02   -1.13672e+01    4.60971e-06


DD  step 74169999  vol min/aver 0.749  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       74170000   148340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45243e+03    2.40829e+04    1.65969e+04    1.53147e+03   -4.16763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17252e+03    1.41417e+05    4.75142e+05   -2.76854e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94999e+04   -2.87074e+06    5.67132e+05   -2.30361e+06    7.72803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10876e+02   -2.07503e+02    3.78288e+01    4.56670e-06


DD  step 74174999  vol min/aver 0.743  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       74175000   148350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33928e+03    2.39046e+04    1.62907e+04    1.45586e+03   -4.02242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22860e+03    1.41020e+05    4.71297e+05   -2.76315e+04   -3.52786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96798e+04   -2.87030e+06    5.65640e+05   -2.30466e+06    7.72864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.06698e+02   -6.08135e+01    4.63569e-06


DD  step 74179999  vol min/aver 0.747  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       74180000   148360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54837e+03    2.41729e+04    1.67018e+04    1.42457e+03   -4.18045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14713e+03    1.41367e+05    4.72008e+05   -2.77151e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93356e+04   -2.87129e+06    5.65800e+05   -2.30549e+06    7.72932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.07948e+02   -1.81700e+01    4.48857e-06


DD  step 74184999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       74185000   148370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76873e+03    2.40039e+04    1.66669e+04    1.41094e+03   -4.29046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30456e+03    1.40750e+05    4.70194e+05   -2.76323e+04   -3.52465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94154e+04   -2.86806e+06    5.64103e+05   -2.30396e+06    7.73000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.06709e+02   -9.00316e+01    4.55016e-06


DD  step 74189999  vol min/aver 0.743  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       74190000   148380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55163e+03    2.41011e+04    1.65954e+04    1.43146e+03   -4.28101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08686e+03    1.40857e+05    4.71727e+05   -2.76894e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94247e+04   -2.87108e+06    5.65114e+05   -2.30597e+06    7.73067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.07563e+02   -5.91887e+01    4.53142e-06


DD  step 74194999  vol min/aver 0.758  load imb.: force  1.8%  pme mesh/force 0.565
           Step           Time
       74195000   148390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40570e+03    2.39319e+04    1.65695e+04    1.44403e+03   -4.07829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42956e+03    1.41528e+05    4.69247e+05   -2.77009e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95108e+04   -2.87002e+06    5.65811e+05   -2.30421e+06    7.73132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.07735e+02   -5.14237e+01    4.47071e-06


DD  step 74199999  vol min/aver 0.753  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       74200000   148400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60339e+03    2.37889e+04    1.66365e+04    1.35666e+03   -4.27794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34383e+03    1.41778e+05    4.71110e+05   -2.77741e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94134e+04   -2.87529e+06    5.68271e+05   -2.30702e+06    7.73198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11500e+02   -2.08834e+02   -1.63247e+01    4.50779e-06


DD  step 74204999  vol min/aver 0.747  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       74205000   148410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35176e+03    2.39475e+04    1.65982e+04    1.46594e+03   -4.23425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20739e+03    1.41797e+05    4.73644e+05   -2.76735e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96131e+04   -2.86793e+06    5.66184e+05   -2.30175e+06    7.73262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.07326e+02    2.37945e+01    4.50712e-06


DD  step 74209999  vol min/aver 0.753  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       74210000   148420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96474e+03    2.37490e+04    1.64422e+04    1.46347e+03   -4.17323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22558e+03    1.41311e+05    4.73864e+05   -2.76971e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94844e+04   -2.86943e+06    5.67562e+05   -2.30186e+06    7.73337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11112e+02   -2.07679e+02    5.11817e+01    4.64259e-06


DD  step 74214999  vol min/aver 0.751  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       74215000   148430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77326e+03    2.39642e+04    1.64936e+04    1.51595e+03   -4.16905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14352e+03    1.41037e+05    4.72810e+05   -2.77166e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96296e+04   -2.87071e+06    5.65935e+05   -2.30478e+06    7.73401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.07970e+02   -4.96055e+01    4.59847e-06


DD  step 74219999  vol min/aver 0.760  load imb.: force  4.2%  pme mesh/force 0.575
           Step           Time
       74220000   148440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41447e+03    2.41012e+04    1.64881e+04    1.45006e+03   -4.24070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20416e+03    1.42035e+05    4.74381e+05   -2.77193e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92579e+04   -2.87058e+06    5.67341e+05   -2.30324e+06    7.73468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10991e+02   -2.08012e+02    4.39028e+01    4.59263e-06


DD  step 74224999  vol min/aver 0.766  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       74225000   148450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43643e+03    2.41274e+04    1.66546e+04    1.39091e+03   -4.20694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12030e+03    1.41081e+05    4.72196e+05   -2.77290e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95959e+04   -2.86981e+06    5.63849e+05   -2.30596e+06    7.73536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09077e+02   -2.08158e+02   -1.49558e+01    4.48004e-06


DD  step 74229999  vol min/aver 0.749  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       74230000   148460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68844e+03    2.39391e+04    1.64897e+04    1.35885e+03   -4.29965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29080e+03    1.40911e+05    4.73078e+05   -2.76789e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93538e+04   -2.87054e+06    5.66250e+05   -2.30429e+06    7.73599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.07407e+02    7.20248e+00    4.50861e-06


DD  step 74234999  vol min/aver 0.746  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       74235000   148470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48972e+03    2.40319e+04    1.65083e+04    1.38440e+03   -4.27535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29764e+03    1.40927e+05    4.75334e+05   -2.76805e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96694e+04   -2.87213e+06    5.66650e+05   -2.30548e+06    7.73667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.07430e+02    4.83014e+01    4.52532e-06


DD  step 74239999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       74240000   148480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46377e+03    2.41973e+04    1.66945e+04    1.41738e+03   -4.24022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27152e+03    1.41289e+05    4.74661e+05   -2.77044e+04   -3.53396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94076e+04   -2.87250e+06    5.66897e+05   -2.30561e+06    7.73732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.07788e+02    4.70694e+01    4.53174e-06


DD  step 74244999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       74245000   148490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41966e+03    2.39035e+04    1.64438e+04    1.38617e+03   -4.10065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22566e+03    1.41197e+05    4.73930e+05   -2.76942e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94352e+04   -2.86974e+06    5.64717e+05   -2.30503e+06    7.73801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.07635e+02    1.78786e+01    4.36218e-06


DD  step 74249999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       74250000   148500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66554e+03    2.35236e+04    1.66696e+04    1.47457e+03   -4.18996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17864e+03    1.41399e+05    4.73206e+05   -2.77568e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.89797e+04   -2.87177e+06    5.65010e+05   -2.30676e+06    7.73867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.08573e+02    4.21879e+01    4.58332e-06

Writing checkpoint, step 74251600 at Wed Sep 13 10:16:54 2023



DD  step 74254999  vol min/aver 0.733  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       74255000   148510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62606e+03    2.39723e+04    1.66806e+04    1.46387e+03   -4.10189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30923e+03    1.41470e+05    4.73407e+05   -2.77082e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93080e+04   -2.87094e+06    5.66150e+05   -2.30479e+06    7.73943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.07845e+02    1.85883e+01    4.53675e-06


DD  step 74259999  vol min/aver 0.765  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       74260000   148520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62806e+03    2.41012e+04    1.65529e+04    1.40232e+03   -4.23548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18324e+03    1.40924e+05    4.72750e+05   -2.77207e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96366e+04   -2.86812e+06    5.66130e+05   -2.30199e+06    7.74006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.08033e+02    1.81507e+01    4.52031e-06


DD  step 74264999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       74265000   148530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58688e+03    2.42902e+04    1.65507e+04    1.39955e+03   -4.18107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25673e+03    1.41529e+05    4.70354e+05   -2.77407e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96809e+04   -2.86998e+06    5.66508e+05   -2.30347e+06    7.74075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.08332e+02   -2.86161e+01    4.40103e-06


DD  step 74269999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       74270000   148540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77927e+03    2.39815e+04    1.67343e+04    1.53247e+03   -4.25001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26430e+03    1.41281e+05    4.71681e+05   -2.77497e+04   -3.52738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96274e+04   -2.86850e+06    5.66968e+05   -2.30153e+06    7.74141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.08467e+02   -8.80916e+00    4.61964e-06


DD  step 74274999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       74275000   148550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64664e+03    2.39011e+04    1.63327e+04    1.41962e+03   -4.20417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23960e+03    1.41039e+05    4.73648e+05   -2.77198e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95174e+04   -2.87143e+06    5.64590e+05   -2.30684e+06    7.74206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.08018e+02    6.10776e+00    4.41943e-06


DD  step 74279999  vol min/aver 0.728  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       74280000   148560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70775e+03    2.35945e+04    1.68031e+04    1.36049e+03   -4.27475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40440e+03    1.41624e+05    4.72921e+05   -2.76959e+04   -3.52611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93524e+04   -2.86632e+06    5.65129e+05   -2.30119e+06    7.74272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.07660e+02    4.81867e+01    4.57464e-06


DD  step 74284999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       74285000   148570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42957e+03    2.42323e+04    1.65327e+04    1.40758e+03   -4.27647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29259e+03    1.41057e+05    4.75317e+05   -2.77438e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94914e+04   -2.87185e+06    5.66525e+05   -2.30533e+06    7.74341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.08379e+02    1.01228e+02    4.49924e-06


DD  step 74289999  vol min/aver 0.750  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       74290000   148580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76874e+03    2.40783e+04    1.63350e+04    1.42707e+03   -4.16951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16550e+03    1.41421e+05    4.70316e+05   -2.77033e+04   -3.52503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94484e+04   -2.86794e+06    5.66046e+05   -2.30189e+06    7.74404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07772e+02   -4.52999e+01    4.50838e-06


DD  step 74294999  vol min/aver 0.762  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       74295000   148590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52538e+03    2.41388e+04    1.64986e+04    1.48213e+03   -4.34456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27846e+03    1.41212e+05    4.73265e+05   -2.77432e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96256e+04   -2.86956e+06    5.66654e+05   -2.30291e+06    7.74476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.08370e+02    6.07573e+01    4.48007e-06


DD  step 74299999  vol min/aver 0.750  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       74300000   148600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49933e+03    2.38518e+04    1.64476e+04    1.37590e+03   -4.28099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28567e+03    1.41305e+05    4.74867e+05   -2.77153e+04   -3.53499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95085e+04   -2.87385e+06    5.64414e+05   -2.30944e+06    7.74542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.07952e+02    3.48958e+00    4.55537e-06


DD  step 74304999  vol min/aver 0.717  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       74305000   148610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87605e+03    2.38657e+04    1.65428e+04    1.46716e+03   -4.30715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26808e+03    1.40808e+05    4.74594e+05   -2.77422e+04   -3.53357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96374e+04   -2.87256e+06    5.65219e+05   -2.30734e+06    7.74607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.08355e+02    6.16648e+01    4.50912e-06


DD  step 74309999  vol min/aver 0.754  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       74310000   148620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23465e+03    2.37882e+04    1.64821e+04    1.37586e+03   -4.16949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06583e+03    1.40570e+05    4.71364e+05   -2.77215e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92611e+04   -2.87245e+06    5.63897e+05   -2.30855e+06    7.74666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09103e+02   -2.08044e+02   -2.91599e+01    4.53804e-06


DD  step 74314999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       74315000   148630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32577e+03    2.39252e+04    1.65680e+04    1.44210e+03   -4.21033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28044e+03    1.41046e+05    4.71372e+05   -2.76870e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94937e+04   -2.86965e+06    5.63963e+05   -2.30568e+06    7.74735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.07528e+02   -2.22383e+01    4.67134e-06


DD  step 74319999  vol min/aver 0.768  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       74320000   148640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50481e+03    2.41470e+04    1.66448e+04    1.40672e+03   -4.25300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24486e+03    1.40909e+05    4.70667e+05   -2.77627e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96111e+04   -2.86923e+06    5.64078e+05   -2.30515e+06    7.74804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.08662e+02   -6.48351e+00    4.45854e-06


DD  step 74324999  vol min/aver 0.761  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       74325000   148650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59246e+03    2.38803e+04    1.65789e+04    1.34167e+03   -4.28106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09644e+03    1.41314e+05    4.71578e+05   -2.76871e+04   -3.52676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93002e+04   -2.86905e+06    5.65432e+05   -2.30362e+06    7.74868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.07529e+02   -5.07953e+01    4.51281e-06


DD  step 74329999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       74330000   148660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64451e+03    2.35958e+04    1.65159e+04    1.36686e+03   -4.14720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43275e+03    1.41364e+05    4.70531e+05   -2.76710e+04   -3.52297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94586e+04   -2.86588e+06    5.66469e+05   -2.29942e+06    7.74932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.07289e+02   -4.72151e+00    4.39949e-06


DD  step 74334999  vol min/aver 0.748  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       74335000   148670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80534e+03    2.38832e+04    1.65348e+04    1.36279e+03   -4.23188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15984e+03    1.40808e+05    4.73201e+05   -2.77450e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95392e+04   -2.87123e+06    5.64697e+05   -2.30653e+06    7.75011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.08397e+02   -1.87426e+01    4.46883e-06


DD  step 74339999  vol min/aver 0.772  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       74340000   148680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68633e+03    2.38750e+04    1.65815e+04    1.44996e+03   -4.23602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32020e+03    1.40889e+05    4.72249e+05   -2.77176e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93797e+04   -2.87175e+06    5.65624e+05   -2.30613e+06    7.75076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.07986e+02   -4.19937e+01    4.44718e-06


DD  step 74344999  vol min/aver 0.766  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       74345000   148690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59917e+03    2.39783e+04    1.65690e+04    1.46034e+03   -4.26292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31104e+03    1.41031e+05    4.74351e+05   -2.78166e+04   -3.53464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.87394e+06    5.65724e+05   -2.30821e+06    7.75145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.09473e+02    6.60984e+01    4.42675e-06


DD  step 74349999  vol min/aver 0.759  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       74350000   148700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42098e+03    2.37448e+04    1.64746e+04    1.46275e+03   -4.20176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16052e+03    1.41100e+05    4.71787e+05   -2.77724e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92963e+04   -2.87303e+06    5.62060e+05   -2.31097e+06    7.75209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08096e+02   -2.08808e+02   -1.36214e+01    4.41050e-06


DD  step 74354999  vol min/aver 0.758  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       74355000   148710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62526e+03    2.43042e+04    1.66137e+04    1.35859e+03   -4.30780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24653e+03    1.41267e+05    4.71541e+05   -2.77272e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96313e+04   -2.87094e+06    5.66692e+05   -2.30425e+06    7.75278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.08130e+02   -3.99907e+01    4.43615e-06


DD  step 74359999  vol min/aver 0.758  load imb.: force  3.8%  pme mesh/force 0.577
           Step           Time
       74360000   148720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42983e+03    2.40238e+04    1.67135e+04    1.44977e+03   -4.22432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17989e+03    1.41275e+05    4.72674e+05   -2.77210e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94065e+04   -2.86993e+06    5.64587e+05   -2.30534e+06    7.75342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09481e+02   -2.08037e+02   -2.27654e+01    4.60867e-06


DD  step 74364999  vol min/aver 0.752  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       74365000   148730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60842e+03    2.36671e+04    1.64981e+04    1.38040e+03   -4.28547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19700e+03    1.41574e+05    4.72546e+05   -2.77366e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92372e+04   -2.87199e+06    5.64274e+05   -2.30772e+06    7.75403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09309e+02   -2.08270e+02   -1.61649e+01    4.46322e-06


DD  step 74369999  vol min/aver 0.752  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       74370000   148740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57169e+03    2.42615e+04    1.63769e+04    1.42492e+03   -4.19357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19408e+03    1.41264e+05    4.71140e+05   -2.76995e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95159e+04   -2.86981e+06    5.67444e+05   -2.30236e+06    7.75469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11047e+02   -2.07715e+02   -5.78614e+01    4.38193e-06


DD  step 74374999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       74375000   148750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46299e+03    2.40717e+04    1.65315e+04    1.49512e+03   -4.23629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26793e+03    1.40999e+05    4.73925e+05   -2.77237e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93594e+04   -2.87216e+06    5.67350e+05   -2.30481e+06    7.75534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10996e+02   -2.08078e+02    3.48291e+01    4.41943e-06


DD  step 74379999  vol min/aver 0.743  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       74380000   148760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04773e+03    2.37643e+04    1.63914e+04    1.36731e+03   -4.27309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30559e+03    1.41384e+05    4.72318e+05   -2.76510e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95042e+04   -2.87313e+06    5.64377e+05   -2.30875e+06    7.75597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.06988e+02   -3.06908e+01    4.52040e-06

Writing checkpoint, step 74381500 at Wed Sep 13 10:31:54 2023



DD  step 74384999  vol min/aver 0.749  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       74385000   148770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45443e+03    2.38976e+04    1.66601e+04    1.45765e+03   -4.40194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21655e+03    1.40759e+05    4.73189e+05   -2.77058e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95538e+04   -2.87242e+06    5.63206e+05   -2.30922e+06    7.75667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08724e+02   -2.07809e+02    8.94199e+00    4.47358e-06


DD  step 74389999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       74390000   148780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66695e+03    2.40164e+04    1.64056e+04    1.43589e+03   -4.12210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18055e+03    1.41162e+05    4.73912e+05   -2.76820e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94273e+04   -2.87066e+06    5.67642e+05   -2.30302e+06    7.75731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11156e+02   -2.07453e+02   -8.71275e+00    4.45781e-06


DD  step 74394999  vol min/aver 0.710  load imb.: force  4.2%  pme mesh/force 0.573
           Step           Time
       74395000   148790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55266e+03    2.40374e+04    1.65827e+04    1.47163e+03   -4.23503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14056e+03    1.41145e+05    4.74449e+05   -2.77087e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94748e+04   -2.87268e+06    5.63996e+05   -2.30868e+06    7.75807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.07853e+02    9.81473e+00    4.54966e-06


DD  step 74399999  vol min/aver 0.725  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       74400000   148800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28608e+03    2.37356e+04    1.66061e+04    1.38036e+03   -4.07707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32324e+03    1.41203e+05    4.72006e+05   -2.77660e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97929e+04   -2.87258e+06    5.64982e+05   -2.30760e+06    7.75870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.08712e+02   -1.84451e+01    4.47277e-06


DD  step 74404999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       74405000   148810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70271e+03    2.38393e+04    1.65364e+04    1.36281e+03   -4.27066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21990e+03    1.41051e+05    4.74007e+05   -2.77756e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94242e+04   -2.87220e+06    5.65899e+05   -2.30630e+06    7.75937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.08856e+02    4.06779e+01    4.38290e-06


DD  step 74409999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       74410000   148820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33329e+03    2.37007e+04    1.63631e+04    1.42927e+03   -4.18999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20588e+03    1.41215e+05    4.74622e+05   -2.77658e+04   -3.53542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95715e+04   -2.87494e+06    5.65102e+05   -2.30984e+06    7.76001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.08708e+02    2.05308e+01    4.41377e-06


DD  step 74414999  vol min/aver 0.746  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       74415000   148830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49078e+03    2.46510e+04    1.67197e+04    1.40073e+03   -4.24480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20431e+03    1.40736e+05    4.70888e+05   -2.76928e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94640e+04   -2.86910e+06    5.66120e+05   -2.30298e+06    7.76070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.07615e+02   -1.12543e+01    4.56158e-06


DD  step 74419999  vol min/aver 0.750  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       74420000   148840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42281e+03    2.35743e+04    1.65111e+04    1.49213e+03   -4.23639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28310e+03    1.41016e+05    4.69044e+05   -2.76906e+04   -3.52471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95622e+04   -2.86973e+06    5.66140e+05   -2.30359e+06    7.76127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.07581e+02   -8.39576e+01    4.38605e-06


DD  step 74424999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       74425000   148850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27166e+03    2.41707e+04    1.64619e+04    1.43726e+03   -4.22106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36022e+03    1.40616e+05    4.70792e+05   -2.76667e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96121e+04   -2.87051e+06    5.65752e+05   -2.30476e+06    7.76198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.07223e+02   -4.50150e+01    4.48557e-06


DD  step 74429999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       74430000   148860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67326e+03    2.38447e+04    1.64341e+04    1.43525e+03   -4.19197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20912e+03    1.41206e+05    4.68102e+05   -2.77002e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95123e+04   -2.87264e+06    5.65416e+05   -2.30722e+06    7.76258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.07725e+02   -1.62612e+02    4.41820e-06


DD  step 74434999  vol min/aver 0.740  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       74435000   148870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44574e+03    2.41652e+04    1.65425e+04    1.43892e+03   -4.31547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26885e+03    1.41275e+05    4.72947e+05   -2.76855e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94502e+04   -2.87080e+06    5.64403e+05   -2.30640e+06    7.76334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.07506e+02   -3.16008e+01    4.41142e-06


DD  step 74439999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       74440000   148880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50427e+03    2.37249e+04    1.66226e+04    1.48711e+03   -4.25882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35368e+03    1.41616e+05    4.72256e+05   -2.77212e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95339e+04   -2.87067e+06    5.67063e+05   -2.30361e+06    7.76397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.08039e+02   -2.33805e+01    4.46648e-06


DD  step 74444999  vol min/aver 0.765  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       74445000   148890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60863e+03    2.38586e+04    1.66068e+04    1.43902e+03   -4.30661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10750e+03    1.41126e+05    4.75729e+05   -2.77515e+04   -3.53694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94587e+04   -2.87506e+06    5.65652e+05   -2.30941e+06    7.76463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.08494e+02    1.07798e+01    4.37674e-06


DD  step 74449999  vol min/aver 0.759  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       74450000   148900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63331e+03    2.42164e+04    1.65308e+04    1.41587e+03   -4.26106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30511e+03    1.41270e+05    4.73522e+05   -2.77152e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93147e+04   -2.87232e+06    5.66850e+05   -2.30547e+06    7.76529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.07950e+02    3.04381e+01    4.51937e-06


DD  step 74454999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       74455000   148910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37430e+03    2.42233e+04    1.63999e+04    1.39458e+03   -4.18474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32415e+03    1.41135e+05    4.69186e+05   -2.77215e+04   -3.52550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94752e+04   -2.86989e+06    5.68040e+05   -2.30185e+06    7.76589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11374e+02   -2.08044e+02   -3.24486e+01    4.42834e-06


DD  step 74459999  vol min/aver 0.738  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       74460000   148920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54578e+03    2.38600e+04    1.63569e+04    1.44880e+03   -4.32652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32394e+03    1.41862e+05    4.70847e+05   -2.77070e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.86907e+06    5.65535e+05   -2.30354e+06    7.76665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.07827e+02   -3.62469e+01    4.45729e-06


DD  step 74464999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       74465000   148930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31700e+03    2.41119e+04    1.66782e+04    1.46803e+03   -4.40603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32766e+03    1.41421e+05    4.72414e+05   -2.76973e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90871e+04   -2.86867e+06    5.64576e+05   -2.30409e+06    7.76731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.07682e+02    5.32823e+01    4.43912e-06


DD  step 74469999  vol min/aver 0.758  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       74470000   148940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70311e+03    2.36401e+04    1.65975e+04    1.36698e+03   -4.28377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31769e+03    1.41264e+05    4.70739e+05   -2.76750e+04   -3.52547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96712e+04   -2.86812e+06    5.66652e+05   -2.30147e+06    7.76792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.07348e+02   -6.28706e+01    4.35172e-06


DD  step 74474999  vol min/aver 0.752  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       74475000   148950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62664e+03    2.42947e+04    1.63606e+04    1.42750e+03   -4.20128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22446e+03    1.40759e+05    4.70009e+05   -2.77054e+04   -3.52306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96188e+04   -2.86665e+06    5.65391e+05   -2.30126e+06    7.76860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.07803e+02    6.04691e-01    4.40997e-06


DD  step 74479999  vol min/aver 0.745  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       74480000   148960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48989e+03    2.42506e+04    1.63882e+04    1.40581e+03   -4.35745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16150e+03    1.41236e+05    4.72579e+05   -2.76941e+04   -3.52781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97034e+04   -2.86865e+06    5.65803e+05   -2.30285e+06    7.76929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.07634e+02   -6.14252e+00    4.44139e-06


DD  step 74484999  vol min/aver 0.746  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       74485000   148970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38294e+03    2.40556e+04    1.65454e+04    1.41727e+03   -4.42741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24728e+03    1.41103e+05    4.70545e+05   -2.77302e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94089e+04   -2.87088e+06    5.65344e+05   -2.30554e+06    7.76990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.08175e+02   -3.26248e+01    4.43447e-06


DD  step 74489999  vol min/aver 0.755  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       74490000   148980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57660e+03    2.38855e+04    1.63886e+04    1.48873e+03   -4.24667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27863e+03    1.41177e+05    4.73889e+05   -2.77719e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.87345e+06    5.66007e+05   -2.30744e+06    7.77058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.08800e+02    4.33381e+01    4.43073e-06


DD  step 74494999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       74495000   148990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39152e+03    2.38433e+04    1.65830e+04    1.43817e+03   -4.37663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19920e+03    1.41010e+05    4.71064e+05   -2.77002e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96893e+04   -2.86991e+06    5.64709e+05   -2.30520e+06    7.77128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.07726e+02   -2.30101e+01    4.38581e-06


DD  step 74499999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       74500000   149000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65408e+03    2.39473e+04    1.64561e+04    1.44470e+03   -4.21393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19236e+03    1.41482e+05    4.70450e+05   -2.77029e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94376e+04   -2.87018e+06    5.68703e+05   -2.30148e+06    7.77190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11737e+02   -2.07766e+02   -1.43905e+01    4.43757e-06


DD  step 74504999  vol min/aver 0.740  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       74505000   149010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44424e+03    2.34164e+04    1.63831e+04    1.42934e+03   -4.22115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36570e+03    1.41660e+05    4.74591e+05   -2.77152e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95078e+04   -2.87121e+06    5.64472e+05   -2.30674e+06    7.77253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.07950e+02    3.36511e+01    4.42481e-06


DD  step 74509999  vol min/aver 0.760  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       74510000   149020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53166e+03    2.37133e+04    1.65964e+04    1.45686e+03   -4.24968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19699e+03    1.41329e+05    4.71506e+05   -2.77414e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95519e+04   -2.87027e+06    5.64091e+05   -2.30618e+06    7.77325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09209e+02   -2.08343e+02   -2.75592e+01    4.35752e-06

Writing checkpoint, step 74511400 at Wed Sep 13 10:46:54 2023



DD  step 74514999  vol min/aver 0.754  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       74515000   149030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54625e+03    2.41535e+04    1.66000e+04    1.49038e+03   -4.18395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23095e+03    1.41311e+05    4.75268e+05   -2.76822e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96287e+04   -2.86873e+06    5.63490e+05   -2.30524e+06    7.77394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08880e+02   -2.07456e+02    1.70826e+01    4.42469e-06


DD  step 74519999  vol min/aver 0.753  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       74520000   149040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55119e+03    2.38379e+04    1.66249e+04    1.47375e+03   -4.33625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31181e+03    1.41092e+05    4.72521e+05   -2.77054e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95361e+04   -2.87002e+06    5.64912e+05   -2.30511e+06    7.77460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.07803e+02   -6.81824e-01    4.47333e-06


DD  step 74524999  vol min/aver 0.737  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       74525000   149050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38314e+03    2.38016e+04    1.66036e+04    1.43371e+03   -4.39018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37373e+03    1.41736e+05    4.73790e+05   -2.76939e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94960e+04   -2.87025e+06    5.64555e+05   -2.30569e+06    7.77526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.07631e+02    4.23880e+01    4.38256e-06


DD  step 74529999  vol min/aver 0.749  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       74530000   149060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28027e+03    2.42035e+04    1.65453e+04    1.45417e+03   -4.20556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23294e+03    1.41201e+05    4.73919e+05   -2.77276e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97240e+04   -2.87083e+06    5.66532e+05   -2.30430e+06    7.77595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.08135e+02    3.25472e+01    4.47726e-06


DD  step 74534999  vol min/aver 0.760  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       74535000   149070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73287e+03    2.39532e+04    1.65809e+04    1.47950e+03   -4.15532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26956e+03    1.41237e+05    4.74376e+05   -2.77111e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94231e+04   -2.86996e+06    5.64625e+05   -2.30533e+06    7.77662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.07889e+02    2.93476e+01    4.30185e-06


DD  step 74539999  vol min/aver 0.748  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       74540000   149080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64297e+03    2.39640e+04    1.64054e+04    1.35105e+03   -4.24567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22161e+03    1.41216e+05    4.72004e+05   -2.76911e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97752e+04   -2.86997e+06    5.65842e+05   -2.30412e+06    7.77725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.07588e+02   -3.95610e+01    4.51353e-06


DD  step 74544999  vol min/aver 0.754  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       74545000   149090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33623e+03    2.40020e+04    1.62924e+04    1.42382e+03   -4.23538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23352e+03    1.41556e+05    4.71288e+05   -2.77208e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92902e+04   -2.87210e+06    5.65109e+05   -2.30699e+06    7.77793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08033e+02   -1.10555e+01    4.34616e-06


DD  step 74549999  vol min/aver 0.741  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       74550000   149100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81112e+03    2.40321e+04    1.63689e+04    1.41292e+03   -4.25819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07098e+03    1.41396e+05    4.69435e+05   -2.77166e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95344e+04   -2.87387e+06    5.66948e+05   -2.30692e+06    7.77860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.07971e+02   -1.18878e+02    4.34069e-06


DD  step 74554999  vol min/aver 0.749  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       74555000   149110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40833e+03    2.40633e+04    1.63894e+04    1.40981e+03   -4.20992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21508e+03    1.41566e+05    4.74623e+05   -2.76917e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95673e+04   -2.87231e+06    5.64737e+05   -2.30757e+06    7.77931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.07598e+02    4.51929e+01    4.22242e-06


DD  step 74559999  vol min/aver 0.752  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       74560000   149120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57345e+03    2.37912e+04    1.65178e+04    1.40417e+03   -4.23607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24646e+03    1.41269e+05    4.72000e+05   -2.77297e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93079e+04   -2.87496e+06    5.67629e+05   -2.30733e+06    7.77991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.08167e+02   -2.24827e+01    4.35039e-06


DD  step 74564999  vol min/aver 0.741  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       74565000   149130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41596e+03    2.38001e+04    1.67308e+04    1.49165e+03   -4.35512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35271e+03    1.41498e+05    4.72304e+05   -2.77107e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92381e+04   -2.87120e+06    5.64479e+05   -2.30672e+06    7.78061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.07882e+02   -8.02174e+00    4.38835e-06


DD  step 74569999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       74570000   149140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42037e+03    2.38672e+04    1.64948e+04    1.46070e+03   -4.25499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17826e+03    1.41523e+05    4.70455e+05   -2.77366e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96680e+04   -2.87112e+06    5.62624e+05   -2.30850e+06    7.78126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08405e+02   -2.08271e+02   -6.25417e+01    4.40423e-06


DD  step 74574999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       74575000   149150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35768e+03    2.39932e+04    1.64706e+04    1.38452e+03   -4.32160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28304e+03    1.41371e+05    4.71418e+05   -2.77015e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96015e+04   -2.87042e+06    5.63474e+05   -2.30695e+06    7.78193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08871e+02   -2.07745e+02   -3.33019e+01    4.34622e-06


DD  step 74579999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       74580000   149160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60899e+03    2.36461e+04    1.63345e+04    1.44412e+03   -4.19552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28453e+03    1.41728e+05    4.77553e+05   -2.77356e+04   -3.53770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.87345e+06    5.65266e+05   -2.30819e+06    7.78264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.08255e+02    1.24613e+02    4.20777e-06


DD  step 74584999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       74585000   149170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69065e+03    2.39565e+04    1.68136e+04    1.43198e+03   -4.23850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19500e+03    1.41443e+05    4.73741e+05   -2.77297e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92401e+04   -2.87102e+06    5.64922e+05   -2.30610e+06    7.78332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.08168e+02    7.90279e+00    4.44711e-06


DD  step 74589999  vol min/aver 0.740  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       74590000   149180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32043e+03    2.41100e+04    1.64931e+04    1.38314e+03   -4.15006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34936e+03    1.41230e+05    4.73840e+05   -2.77125e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94146e+04   -2.87266e+06    5.63276e+05   -2.30939e+06    7.78398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08763e+02   -2.07910e+02    1.84362e+01    4.35753e-06


DD  step 74594999  vol min/aver 0.740  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       74595000   149190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75210e+03    2.39566e+04    1.64116e+04    1.41313e+03   -4.28707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21352e+03    1.41385e+05    4.74079e+05   -2.76779e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94680e+04   -2.86916e+06    5.64634e+05   -2.30453e+06    7.78464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.07392e+02    8.89513e+00    4.29109e-06


DD  step 74599999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       74600000   149200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26170e+03    2.43386e+04    1.65342e+04    1.35877e+03   -4.21017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34991e+03    1.41006e+05    4.71884e+05   -2.77424e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93556e+04   -2.87135e+06    5.66540e+05   -2.30481e+06    7.78525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.08358e+02    2.74206e+01    4.45968e-06


DD  step 74604999  vol min/aver 0.739  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       74605000   149210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78819e+03    2.40500e+04    1.69257e+04    1.45092e+03   -4.34074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23299e+03    1.41243e+05    4.70178e+05   -2.77132e+04   -3.52486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94036e+04   -2.86764e+06    5.66130e+05   -2.30151e+06    7.78594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.07920e+02   -8.57426e+01    4.32733e-06


DD  step 74609999  vol min/aver 0.741  load imb.: force  3.8%  pme mesh/force 0.570
           Step           Time
       74610000   149220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51825e+03    2.40023e+04    1.66003e+04    1.41353e+03   -4.23670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33425e+03    1.41480e+05    4.72827e+05   -2.77348e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95220e+04   -2.87146e+06    5.66303e+05   -2.30516e+06    7.78661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.08243e+02    2.86933e+01    4.40507e-06


DD  step 74614999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       74615000   149230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64307e+03    2.36404e+04    1.64685e+04    1.49707e+03   -4.28714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35526e+03    1.41310e+05    4.70492e+05   -2.77375e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91055e+04   -2.87021e+06    5.66629e+05   -2.30358e+06    7.78720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.08284e+02   -4.78851e-01    4.38939e-06


DD  step 74619999  vol min/aver 0.736  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       74620000   149240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61589e+03    2.34445e+04    1.64556e+04    1.41841e+03   -4.27629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42777e+03    1.41461e+05    4.74689e+05   -2.77418e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93179e+04   -2.87227e+06    5.67407e+05   -2.30487e+06    7.78785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11027e+02   -2.08349e+02    7.34617e+01    4.42882e-06


DD  step 74624999  vol min/aver 0.750  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       74625000   149250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64413e+03    2.44435e+04    1.65563e+04    1.35410e+03   -4.28879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30502e+03    1.41230e+05    4.72759e+05   -2.76706e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92975e+04   -2.86828e+06    5.64416e+05   -2.30386e+06    7.78857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.07282e+02    3.76105e+01    4.55625e-06


DD  step 74629999  vol min/aver 0.748  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       74630000   149260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64737e+03    2.42356e+04    1.63419e+04    1.44191e+03   -4.32662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38010e+03    1.40850e+05    4.72388e+05   -2.76757e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96370e+04   -2.86974e+06    5.64179e+05   -2.30556e+06    7.78923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09258e+02   -2.07359e+02    1.18195e+01    4.40871e-06


DD  step 74634999  vol min/aver 0.751  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       74635000   149270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55537e+03    2.41516e+04    1.66440e+04    1.39538e+03   -4.16386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21734e+03    1.41369e+05    4.76117e+05   -2.76814e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95299e+04   -2.86819e+06    5.65582e+05   -2.30261e+06    7.78989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.07444e+02    7.51240e+01    4.36730e-06


DD  step 74639999  vol min/aver 0.750  load imb.: force  4.0%  pme mesh/force 0.588
           Step           Time
       74640000   149280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70112e+03    2.36577e+04    1.65776e+04    1.38522e+03   -4.21275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28802e+03    1.41275e+05    4.69579e+05   -2.76864e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92216e+04   -2.87120e+06    5.65894e+05   -2.30530e+06    7.79051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.07519e+02   -1.03549e+02    4.38725e-06

Writing checkpoint, step 74641300 at Wed Sep 13 11:01:54 2023



DD  step 74644999  vol min/aver 0.753  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       74645000   149290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49334e+03    2.38990e+04    1.66861e+04    1.36929e+03   -4.40408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33513e+03    1.41394e+05    4.76340e+05   -2.77112e+04   -3.53556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95188e+04   -2.87264e+06    5.65846e+05   -2.30679e+06    7.79113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.07890e+02    1.01198e+02    4.39392e-06


DD  step 74649999  vol min/aver 0.736  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       74650000   149300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55554e+03    2.37105e+04    1.64909e+04    1.49393e+03   -4.22814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19756e+03    1.41856e+05    4.71497e+05   -2.76687e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94770e+04   -2.86825e+06    5.66161e+05   -2.30209e+06    7.79182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.07253e+02   -7.05078e+01    4.29424e-06


DD  step 74654999  vol min/aver 0.724  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       74655000   149310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29799e+03    2.38534e+04    1.63925e+04    1.44404e+03   -4.21871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40263e+03    1.41755e+05    4.71179e+05   -2.76679e+04   -3.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94548e+04   -2.86738e+06    5.67663e+05   -2.29972e+06    7.79246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11168e+02   -2.07242e+02    2.72417e+01    4.32397e-06


DD  step 74659999  vol min/aver 0.744  load imb.: force  2.1%  pme mesh/force 0.573
           Step           Time
       74660000   149320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42760e+03    2.38603e+04    1.64190e+04    1.42789e+03   -4.22294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13370e+03    1.40647e+05    4.73984e+05   -2.77279e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96283e+04   -2.87291e+06    5.66680e+05   -2.30623e+06    7.79314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.08140e+02    1.79659e+01    4.34070e-06


DD  step 74664999  vol min/aver 0.747  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       74665000   149330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55436e+03    2.38765e+04    1.66690e+04    1.45462e+03   -4.19104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24016e+03    1.41318e+05    4.69963e+05   -2.76517e+04   -3.52533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93922e+04   -2.86871e+06    5.66121e+05   -2.30259e+06    7.79383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.07000e+02   -8.46721e+01    4.44348e-06


DD  step 74669999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       74670000   149340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71367e+03    2.40545e+04    1.67506e+04    1.46169e+03   -4.36986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07151e+03    1.41118e+05    4.74738e+05   -2.76867e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93746e+04   -2.86863e+06    5.65475e+05   -2.30315e+06    7.79448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.07523e+02    5.94869e+01    4.46251e-06


DD  step 74674999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       74675000   149350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35666e+03    2.37784e+04    1.66563e+04    1.48430e+03   -4.29113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20121e+03    1.41041e+05    4.73499e+05   -2.77547e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96197e+04   -2.87292e+06    5.65305e+05   -2.30761e+06    7.79512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.08542e+02    2.35876e+01    4.46391e-06


DD  step 74679999  vol min/aver 0.756  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       74680000   149360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44736e+03    2.36825e+04    1.65052e+04    1.48030e+03   -4.08783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19972e+03    1.40757e+05    4.72520e+05   -2.77183e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92508e+04   -2.87125e+06    5.64640e+05   -2.30661e+06    7.79577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.07996e+02    8.90106e-01    4.35129e-06


DD  step 74684999  vol min/aver 0.755  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       74685000   149370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83098e+03    2.39232e+04    1.66333e+04    1.39600e+03   -4.37209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36854e+03    1.40974e+05    4.71881e+05   -2.77705e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96461e+04   -2.87068e+06    5.66481e+05   -2.30420e+06    7.79648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.08780e+02    6.70821e+01    4.44202e-06


DD  step 74689999  vol min/aver 0.751  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       74690000   149380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53655e+03    2.39066e+04    1.66077e+04    1.36799e+03   -4.15754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33848e+03    1.41200e+05    4.71602e+05   -2.77080e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93544e+04   -2.86986e+06    5.65521e+05   -2.30434e+06    7.79714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.07842e+02    2.12777e+01    4.33339e-06


DD  step 74694999  vol min/aver 0.754  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       74695000   149390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66393e+03    2.36997e+04    1.63525e+04    1.41345e+03   -4.22453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29312e+03    1.41101e+05    4.72492e+05   -2.77095e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95821e+04   -2.87139e+06    5.63450e+05   -2.30794e+06    7.79783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08858e+02   -2.07865e+02   -2.20852e+01    4.38123e-06


DD  step 74699999  vol min/aver 0.736  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       74700000   149400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78358e+03    2.41353e+04    1.66806e+04    1.42004e+03   -4.38621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12304e+03    1.41060e+05    4.72275e+05   -2.77105e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98256e+04   -2.86844e+06    5.68020e+05   -2.30042e+06    7.79843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11363e+02   -2.07879e+02   -6.26221e+00    4.31982e-06


DD  step 74704999  vol min/aver 0.755  load imb.: force  4.6%  pme mesh/force 0.580
           Step           Time
       74705000   149410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56463e+03    2.36187e+04    1.65161e+04    1.42967e+03   -4.10355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21812e+03    1.41105e+05    4.75610e+05   -2.77815e+04   -3.53571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94723e+04   -2.87406e+06    5.62818e+05   -2.31124e+06    7.79913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08512e+02   -2.08944e+02    7.12676e+01    4.39834e-06


DD  step 74709999  vol min/aver 0.748  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       74710000   149420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70739e+03    2.40363e+04    1.64361e+04    1.46825e+03   -4.22856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23126e+03    1.41106e+05    4.68906e+05   -2.76655e+04   -3.52352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96976e+04   -2.86782e+06    5.65533e+05   -2.30229e+06    7.79984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.07206e+02   -7.38311e+01    4.50830e-06


DD  step 74714999  vol min/aver 0.755  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       74715000   149430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45470e+03    2.34670e+04    1.62807e+04    1.39515e+03   -4.17005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44394e+03    1.41115e+05    4.71968e+05   -2.76837e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94193e+04   -2.87146e+06    5.64945e+05   -2.30651e+06    7.80047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.07478e+02   -4.13627e+01    4.39809e-06


DD  step 74719999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       74720000   149440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63212e+03    2.41328e+04    1.64054e+04    1.45590e+03   -4.29949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17806e+03    1.41716e+05    4.72300e+05   -2.77146e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.87027e+06    5.66515e+05   -2.30376e+06    7.80114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.07941e+02   -2.54052e+01    4.38927e-06


DD  step 74724999  vol min/aver 0.763  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       74725000   149450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85915e+03    2.39403e+04    1.65393e+04    1.48254e+03   -4.19546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16884e+03    1.41417e+05    4.74288e+05   -2.76812e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95496e+04   -2.86971e+06    5.66426e+05   -2.30329e+06    7.80183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.07441e+02   -2.44098e+01    4.38958e-06


DD  step 74729999  vol min/aver 0.749  load imb.: force  4.2%  pme mesh/force 0.596
           Step           Time
       74730000   149460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52847e+03    2.40401e+04    1.63271e+04    1.36174e+03   -4.30797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16820e+03    1.41209e+05    4.75524e+05   -2.77042e+04   -3.53362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95397e+04   -2.87193e+06    5.63588e+05   -2.30834e+06    7.80252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08934e+02   -2.07785e+02    5.09979e+01    4.28022e-06


DD  step 74734999  vol min/aver 0.757  load imb.: force  3.7%  pme mesh/force 0.584
           Step           Time
       74735000   149470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49276e+03    2.41636e+04    1.65077e+04    1.51177e+03   -4.23161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27246e+03    1.40825e+05    4.77841e+05   -2.76639e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94818e+04   -2.86840e+06    5.65935e+05   -2.30247e+06    7.80316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.07182e+02    1.22309e+02    4.47078e-06


DD  step 74739999  vol min/aver 0.749  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       74740000   149480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64263e+03    2.36779e+04    1.65783e+04    1.45875e+03   -4.21649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29730e+03    1.40758e+05    4.71325e+05   -2.77541e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94481e+04   -2.87376e+06    5.67211e+05   -2.30655e+06    7.80382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.08533e+02   -6.68739e+01    4.36343e-06


DD  step 74744999  vol min/aver 0.757  load imb.: force  3.9%  pme mesh/force 0.590
           Step           Time
       74745000   149490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35874e+03    2.42918e+04    1.63175e+04    1.44251e+03   -4.26178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21005e+03    1.41312e+05    4.74243e+05   -2.77128e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94949e+04   -2.86864e+06    5.67621e+05   -2.30102e+06    7.80446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11145e+02   -2.07914e+02    3.42822e+01    4.35017e-06


DD  step 74749999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       74750000   149500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39741e+03    2.36520e+04    1.64464e+04    1.35770e+03   -4.24600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26087e+03    1.41278e+05    4.74416e+05   -2.77254e+04   -3.53315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92361e+04   -2.87307e+06    5.65944e+05   -2.30713e+06    7.80509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.08102e+02    2.93898e+00    4.31235e-06


DD  step 74754999  vol min/aver 0.748  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       74755000   149510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26725e+03    2.39713e+04    1.65868e+04    1.43948e+03   -4.33810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31034e+03    1.41520e+05    4.71767e+05   -2.76998e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94636e+04   -2.87169e+06    5.63341e+05   -2.30835e+06    7.80581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08798e+02   -2.07720e+02   -3.26171e+01    4.43744e-06


DD  step 74759999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       74760000   149520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48427e+03    2.41140e+04    1.64082e+04    1.38861e+03   -4.22663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27928e+03    1.40866e+05    4.73414e+05   -2.77398e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92003e+04   -2.87436e+06    5.64727e+05   -2.30964e+06    7.80654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.08319e+02   -2.92436e+01    4.34884e-06


DD  step 74764999  vol min/aver 0.748  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       74765000   149530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79779e+03    2.39769e+04    1.67182e+04    1.51699e+03   -4.20846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26240e+03    1.40710e+05    4.70930e+05   -2.77180e+04   -3.52452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95980e+04   -2.86694e+06    5.64302e+05   -2.30263e+06    7.80720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.07991e+02   -4.30796e+01    4.42606e-06


DD  step 74769999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       74770000   149540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11353e+03    2.40222e+04    1.66009e+04    1.44250e+03   -4.22429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23752e+03    1.41258e+05    4.71662e+05   -2.77077e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96644e+04   -2.87034e+06    5.68458e+05   -2.30188e+06    7.80776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11603e+02   -2.07837e+02   -8.29063e+00    4.33957e-06

Writing checkpoint, step 74771100 at Wed Sep 13 11:16:54 2023



DD  step 74774999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       74775000   149550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85358e+03    2.38574e+04    1.66907e+04    1.42688e+03   -4.18379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34463e+03    1.41438e+05    4.73905e+05   -2.76924e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92855e+04   -2.86767e+06    5.65451e+05   -2.30222e+06    7.80848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.07609e+02    3.74576e+01    4.33716e-06


DD  step 74779999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       74780000   149560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66869e+03    2.40181e+04    1.64645e+04    1.41511e+03   -4.21065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30104e+03    1.41046e+05    4.72459e+05   -2.77282e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94278e+04   -2.87069e+06    5.66304e+05   -2.30438e+06    7.80913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.08145e+02    1.71530e+01    4.33860e-06


DD  step 74784999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       74785000   149570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49603e+03    2.39167e+04    1.65774e+04    1.47705e+03   -4.31039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27168e+03    1.40726e+05    4.71154e+05   -2.76484e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95074e+04   -2.87067e+06    5.65338e+05   -2.30534e+06    7.80974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.06950e+02   -9.12020e+01    4.32064e-06


DD  step 74789999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       74790000   149580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54337e+03    2.40645e+04    1.65469e+04    1.41009e+03   -4.28533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17766e+03    1.40995e+05    4.73159e+05   -2.77148e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92605e+04   -2.87123e+06    5.65934e+05   -2.30530e+06    7.81042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.07944e+02   -1.11201e+01    4.34258e-06


DD  step 74794999  vol min/aver 0.744  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       74795000   149590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61430e+03    2.44126e+04    1.66034e+04    1.42936e+03   -4.27543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23353e+03    1.41155e+05    4.71191e+05   -2.76468e+04   -3.52269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95758e+04   -2.86440e+06    5.66824e+05   -2.29758e+06    7.81112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.06925e+02    9.51784e+00    4.49532e-06


DD  step 74799999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       74800000   149600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65582e+03    2.42183e+04    1.66541e+04    1.45715e+03   -4.27186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24034e+03    1.41202e+05    4.71403e+05   -2.76499e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95649e+04   -2.86803e+06    5.64451e+05   -2.30358e+06    7.81181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.06973e+02   -9.05992e+01    4.30994e-06


DD  step 74804999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       74805000   149610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59878e+03    2.37408e+04    1.66351e+04    1.46376e+03   -4.25784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30570e+03    1.41355e+05    4.74063e+05   -2.77205e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92494e+04   -2.87331e+06    5.63736e+05   -2.30957e+06    7.81248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09015e+02   -2.08029e+02   -1.29154e+01    4.32695e-06


DD  step 74809999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       74810000   149620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75148e+03    2.38501e+04    1.65571e+04    1.50776e+03   -4.27561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19978e+03    1.41314e+05    4.70808e+05   -2.77269e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.87098e+06    5.66321e+05   -2.30466e+06    7.81311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.08125e+02   -4.64755e+01    4.34201e-06


DD  step 74814999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       74815000   149630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46514e+03    2.39626e+04    1.65987e+04    1.50483e+03   -4.31212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12087e+03    1.41654e+05    4.74741e+05   -2.77373e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93717e+04   -2.87199e+06    5.65183e+05   -2.30681e+06    7.81383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.08281e+02    3.31164e+01    4.37224e-06


DD  step 74819999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       74820000   149640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61457e+03    2.41683e+04    1.64943e+04    1.43600e+03   -4.05246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14844e+03    1.41285e+05    4.75956e+05   -2.77558e+04   -3.53435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94397e+04   -2.87162e+06    5.66702e+05   -2.30492e+06    7.81452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08559e+02    8.89607e+01    4.48596e-06


DD  step 74824999  vol min/aver 0.729  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       74825000   149650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70043e+03    2.40399e+04    1.67927e+04    1.50549e+03   -4.27261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36644e+03    1.41083e+05    4.74312e+05   -2.76904e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95960e+04   -2.86683e+06    5.64686e+05   -2.30214e+06    7.81518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.07579e+02    6.95188e+01    4.43747e-06


DD  step 74829999  vol min/aver 0.750  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       74830000   149660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32508e+03    2.38383e+04    1.66444e+04    1.49027e+03   -4.26829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28236e+03    1.41913e+05    4.70041e+05   -2.77313e+04   -3.52609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96740e+04   -2.86888e+06    5.65697e+05   -2.30318e+06    7.81581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.08192e+02   -7.90115e+00    4.30679e-06


DD  step 74834999  vol min/aver 0.742  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       74835000   149670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39694e+03    2.42223e+04    1.65130e+04    1.38924e+03   -4.28598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18552e+03    1.41395e+05    4.71717e+05   -2.76701e+04   -3.52702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95641e+04   -2.86860e+06    5.65320e+05   -2.30328e+06    7.81650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.07275e+02   -1.63584e+01    4.43161e-06


DD  step 74839999  vol min/aver 0.766  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       74840000   149680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93021e+03    2.40391e+04    1.65937e+04    1.51436e+03   -4.20664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20365e+03    1.40741e+05    4.72526e+05   -2.76795e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94871e+04   -2.86769e+06    5.66657e+05   -2.30103e+06    7.81717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.07415e+02   -1.24509e+01    4.40720e-06


DD  step 74844999  vol min/aver 0.768  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
       74845000   149690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64408e+03    2.43449e+04    1.63238e+04    1.38258e+03   -4.14435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36512e+03    1.41036e+05    4.70742e+05   -2.77001e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93485e+04   -2.87066e+06    5.67383e+05   -2.30327e+06    7.81784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11014e+02   -2.07724e+02   -3.07880e+01    4.43956e-06


DD  step 74849999  vol min/aver 0.745  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       74850000   149700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66305e+03    2.38704e+04    1.64288e+04    1.49889e+03   -4.20954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30206e+03    1.41337e+05    4.70291e+05   -2.77028e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93497e+04   -2.87024e+06    5.66061e+05   -2.30418e+06    7.81851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.07763e+02   -3.29175e+01    4.47417e-06


DD  step 74854999  vol min/aver 0.760  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       74855000   149710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55522e+03    2.40278e+04    1.66480e+04    1.47292e+03   -4.29349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21892e+03    1.41127e+05    4.77171e+05   -2.77552e+04   -3.53462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95230e+04   -2.87092e+06    5.65170e+05   -2.30575e+06    7.81916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.08550e+02    1.14389e+02    4.44621e-06


DD  step 74859999  vol min/aver 0.733  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       74860000   149720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32887e+03    2.38751e+04    1.64030e+04    1.38029e+03   -4.32727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09552e+03    1.41371e+05    4.69315e+05   -2.76782e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93826e+04   -2.87343e+06    5.65322e+05   -2.30810e+06    7.81975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07396e+02   -1.72716e+02    4.35393e-06


DD  step 74864999  vol min/aver 0.747  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       74865000   149730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55304e+03    2.39514e+04    1.64161e+04    1.51869e+03   -4.30482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29156e+03    1.40998e+05    4.74273e+05   -2.77711e+04   -3.53421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95234e+04   -2.87376e+06    5.66322e+05   -2.30744e+06    7.82042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.08789e+02    4.65885e+01    4.40900e-06


DD  step 74869999  vol min/aver 0.752  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       74870000   149740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39122e+03    2.37826e+04    1.65892e+04    1.45265e+03   -4.28215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27566e+03    1.41481e+05    4.73264e+05   -2.77415e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92744e+04   -2.86994e+06    5.64225e+05   -2.30571e+06    7.82114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.08344e+02    5.46366e+01    4.46323e-06


DD  step 74874999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       74875000   149750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64510e+03    2.37632e+04    1.66461e+04    1.49811e+03   -4.23109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23093e+03    1.40811e+05    4.74687e+05   -2.77280e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92101e+04   -2.87254e+06    5.65521e+05   -2.30702e+06    7.82183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08142e+02    4.25993e+01    4.41252e-06


DD  step 74879999  vol min/aver 0.740  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       74880000   149760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69329e+03    2.38467e+04    1.65813e+04    1.36826e+03   -4.28609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32463e+03    1.41440e+05    4.71325e+05   -2.77172e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92911e+04   -2.87124e+06    5.68298e+05   -2.30294e+06    7.82242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11515e+02   -2.07979e+02   -5.30137e+01    4.40242e-06


DD  step 74884999  vol min/aver 0.762  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       74885000   149770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52001e+03    2.39968e+04    1.65490e+04    1.52196e+03   -4.29219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11872e+03    1.41075e+05    4.69616e+05   -2.76970e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93682e+04   -2.87083e+06    5.66538e+05   -2.30429e+06    7.82307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.07677e+02   -1.16296e+02    4.56398e-06


DD  step 74889999  vol min/aver 0.763  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       74890000   149780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28258e+03    2.39297e+04    1.65096e+04    1.46448e+03   -4.27914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20907e+03    1.41183e+05    4.76157e+05   -2.77132e+04   -3.53608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92275e+04   -2.87411e+06    5.64681e+05   -2.30943e+06    7.82381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.07921e+02    3.64140e+01    4.44152e-06


DD  step 74894999  vol min/aver 0.758  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       74895000   149790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40912e+03    2.38884e+04    1.66014e+04    1.43885e+03   -4.29198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22055e+03    1.40786e+05    4.71300e+05   -2.77095e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94284e+04   -2.87082e+06    5.66269e+05   -2.30455e+06    7.82441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.07865e+02   -2.31136e+01    4.44513e-06


DD  step 74899999  vol min/aver 0.747  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       74900000   149800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34697e+03    2.37557e+04    1.65518e+04    1.39759e+03   -4.30720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24012e+03    1.41469e+05    4.75637e+05   -2.77587e+04   -3.53691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94128e+04   -2.87516e+06    5.65392e+05   -2.30977e+06    7.82514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.08603e+02    7.50759e+01    4.40168e-06

Writing checkpoint, step 74901100 at Wed Sep 13 11:31:54 2023



DD  step 74904999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       74905000   149810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44729e+03    2.33828e+04    1.65537e+04    1.39441e+03   -4.17782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23913e+03    1.41211e+05    4.73406e+05   -2.76759e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93869e+04   -2.86978e+06    5.63208e+05   -2.30657e+06    7.82581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08725e+02   -2.07362e+02    7.19563e+00    4.51185e-06


DD  step 74909999  vol min/aver 0.752  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       74910000   149820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95726e+03    2.44586e+04    1.65500e+04    1.39007e+03   -4.20699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05636e+03    1.40801e+05    4.72718e+05   -2.77031e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93008e+04   -2.86848e+06    5.66660e+05   -2.30182e+06    7.82646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.07768e+02   -2.12499e+01    4.28872e-06


DD  step 74914999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       74915000   149830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67141e+03    2.38996e+04    1.66045e+04    1.45451e+03   -4.22407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26322e+03    1.40789e+05    4.71548e+05   -2.76620e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96556e+04   -2.87049e+06    5.62628e+05   -2.30786e+06    7.82715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08407e+02   -2.07154e+02   -5.23220e+01    4.40308e-06


DD  step 74919999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       74920000   149840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44508e+03    2.39720e+04    1.65249e+04    1.37641e+03   -4.19475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36003e+03    1.40794e+05    4.70950e+05   -2.77361e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93439e+04   -2.87133e+06    5.64413e+05   -2.30692e+06    7.82778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.08263e+02    1.01975e+01    4.40653e-06


DD  step 74924999  vol min/aver 0.731  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       74925000   149850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39554e+03    2.38358e+04    1.65997e+04    1.33677e+03   -4.21078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35236e+03    1.40499e+05    4.70211e+05   -2.77249e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87055e+06    5.64562e+05   -2.30599e+06    7.82844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.08096e+02   -4.72643e+01    4.41003e-06


DD  step 74929999  vol min/aver 0.741  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       74930000   149860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57906e+03    2.39088e+04    1.66737e+04    1.44874e+03   -4.21456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14852e+03    1.41538e+05    4.73314e+05   -2.77457e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93505e+04   -2.87280e+06    5.66718e+05   -2.30608e+06    7.82909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.08407e+02   -1.28075e+00    4.53697e-06


DD  step 74934999  vol min/aver 0.748  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       74935000   149870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31011e+03    2.35704e+04    1.65834e+04    1.41686e+03   -4.27856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38014e+03    1.41179e+05    4.71380e+05   -2.77231e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95544e+04   -2.87360e+06    5.66847e+05   -2.30675e+06    7.82973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.08068e+02   -7.10165e+01    4.41365e-06


DD  step 74939999  vol min/aver 0.774  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       74940000   149880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49851e+03    2.41390e+04    1.67130e+04    1.48555e+03   -4.34752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32235e+03    1.41110e+05    4.76208e+05   -2.77315e+04   -3.53403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94057e+04   -2.87123e+06    5.66715e+05   -2.30452e+06    7.83042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.08195e+02    8.76261e+01    4.57010e-06


DD  step 74944999  vol min/aver 0.728  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       74945000   149890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52001e+03    2.39763e+04    1.63212e+04    1.40851e+03   -4.23220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17948e+03    1.40852e+05    4.74129e+05   -2.77552e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94957e+04   -2.87115e+06    5.65274e+05   -2.30588e+06    7.83114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.08550e+02    9.99453e+01    4.35537e-06


DD  step 74949999  vol min/aver 0.765  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       74950000   149900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53345e+03    2.42746e+04    1.67219e+04    1.38029e+03   -4.31991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20401e+03    1.41192e+05    4.72260e+05   -2.77260e+04   -3.52520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95092e+04   -2.86617e+06    5.66729e+05   -2.29944e+06    7.83174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.08112e+02   -1.66952e+01    4.40799e-06


DD  step 74954999  vol min/aver 0.731  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       74955000   149910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50970e+03    2.38363e+04    1.65223e+04    1.41023e+03   -4.31388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28646e+03    1.41275e+05    4.73467e+05   -2.77027e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96937e+04   -2.87126e+06    5.65174e+05   -2.30609e+06    7.83243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.07763e+02    3.41895e+00    4.37189e-06


DD  step 74959999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       74960000   149920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39710e+03    2.44107e+04    1.64651e+04    1.43818e+03   -4.22325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30136e+03    1.40832e+05    4.77516e+05   -2.77012e+04   -3.53540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94381e+04   -2.87152e+06    5.67604e+05   -2.30392e+06    7.83314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11135e+02   -2.07740e+02    1.17558e+02    4.37746e-06


DD  step 74964999  vol min/aver 0.747  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       74965000   149930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26740e+03    2.38510e+04    1.66178e+04    1.34791e+03   -4.17226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27453e+03    1.40915e+05    4.71894e+05   -2.77920e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95628e+04   -2.87053e+06    5.66734e+05   -2.30379e+06    7.83376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.09103e+02    9.66562e+01    4.38533e-06


DD  step 74969999  vol min/aver 0.707  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       74970000   149940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59138e+03    2.37608e+04    1.65916e+04    1.48828e+03   -4.22974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21366e+03    1.40901e+05    4.73291e+05   -2.77078e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95141e+04   -2.87183e+06    5.64940e+05   -2.30689e+06    7.83444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.07839e+02   -5.86043e+00    4.52024e-06


DD  step 74974999  vol min/aver 0.746  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       74975000   149950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69045e+03    2.36755e+04    1.67420e+04    1.41447e+03   -4.25006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30605e+03    1.41470e+05    4.68757e+05   -2.76879e+04   -3.52523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94208e+04   -2.86969e+06    5.67198e+05   -2.30249e+06    7.83507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.07541e+02   -9.17815e+01    4.28246e-06


DD  step 74979999  vol min/aver 0.742  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       74980000   149960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38362e+03    2.35114e+04    1.66820e+04    1.40894e+03   -4.33817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46942e+03    1.41601e+05    4.69654e+05   -2.76609e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95099e+04   -2.86979e+06    5.67158e+05   -2.30263e+06    7.83575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.07136e+02   -3.84390e+01    4.41895e-06


DD  step 74984999  vol min/aver 0.757  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       74985000   149970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31375e+03    2.34659e+04    1.66636e+04    1.46936e+03   -4.20092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13709e+03    1.41469e+05    4.74323e+05   -2.76924e+04   -3.53434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94149e+04   -2.87398e+06    5.65315e+05   -2.30866e+06    7.83642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.07609e+02   -5.51216e+00    4.38513e-06


DD  step 74989999  vol min/aver 0.750  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       74990000   149980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29870e+03    2.37867e+04    1.67195e+04    1.40555e+03   -4.23694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31882e+03    1.40580e+05    4.72812e+05   -2.76970e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98660e+04   -2.87221e+06    5.66323e+05   -2.30589e+06    7.83712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.07677e+02   -1.53848e+01    4.40434e-06


DD  step 74994999  vol min/aver 0.737  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       74995000   149990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49000e+03    2.37234e+04    1.67151e+04    1.59574e+03   -4.25621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33736e+03    1.40727e+05    4.70916e+05   -2.77781e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94401e+04   -2.87271e+06    5.65564e+05   -2.30714e+06    7.83774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.08894e+02   -2.94807e+01    4.40579e-06


DD  step 74999999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       75000000   150000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31979e+03    2.40468e+04    1.67115e+04    1.51008e+03   -4.19492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24934e+03    1.40685e+05    4.72876e+05   -2.76806e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94291e+04   -2.86794e+06    5.63309e+05   -2.30463e+06    7.83843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08781e+02   -2.07431e+02   -8.94495e+00    4.35118e-06


DD  step 75004999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       75005000   150010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39544e+03    2.42178e+04    1.64944e+04    1.46689e+03   -4.19322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19702e+03    1.40846e+05    4.70401e+05   -2.76931e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97005e+04   -2.86912e+06    5.65045e+05   -2.30407e+06    7.83908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.07619e+02   -6.42427e+01    4.41661e-06


DD  step 75009999  vol min/aver 0.743  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       75010000   150020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49338e+03    2.38337e+04    1.67866e+04    1.46102e+03   -4.14379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15201e+03    1.40627e+05    4.69686e+05   -2.76772e+04   -3.52586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95309e+04   -2.87011e+06    5.66594e+05   -2.30352e+06    7.83972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.07381e+02   -1.09962e+02    4.36087e-06


DD  step 75014999  vol min/aver 0.757  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       75015000   150030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63211e+03    2.41287e+04    1.67409e+04    1.40177e+03   -4.26652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19263e+03    1.40371e+05    4.76814e+05   -2.77403e+04   -3.53591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92639e+04   -2.87338e+06    5.66928e+05   -2.30645e+06    7.84041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.08326e+02    1.00069e+02    4.35164e-06


DD  step 75019999  vol min/aver 0.743  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       75020000   150040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65632e+03    2.43387e+04    1.65008e+04    1.46739e+03   -4.23752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37603e+03    1.40868e+05    4.73948e+05   -2.77352e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95170e+04   -2.87009e+06    5.65546e+05   -2.30455e+06    7.84111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.08249e+02    4.98354e+01    4.36336e-06


DD  step 75024999  vol min/aver 0.765  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       75025000   150050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62037e+03    2.38245e+04    1.64948e+04    1.36047e+03   -4.16816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21541e+03    1.40559e+05    4.75613e+05   -2.77742e+04   -3.53557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95894e+04   -2.87423e+06    5.65387e+05   -2.30885e+06    7.84177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.08836e+02    8.28118e+01    4.48062e-06


DD  step 75029999  vol min/aver 0.747  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       75030000   150060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61111e+03    2.37169e+04    1.66406e+04    1.51165e+03   -4.33349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25679e+03    1.41342e+05    4.72822e+05   -2.77082e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93479e+04   -2.87004e+06    5.66538e+05   -2.30350e+06    7.84244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.07844e+02   -4.20613e+01    4.48408e-06

Writing checkpoint, step 75031250 at Wed Sep 13 11:46:54 2023



DD  step 75034999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       75035000   150070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64042e+03    2.43418e+04    1.65858e+04    1.36136e+03   -4.11671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30455e+03    1.40913e+05    4.69152e+05   -2.76706e+04   -3.52400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95524e+04   -2.86793e+06    5.68137e+05   -2.29980e+06    7.84305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11427e+02   -2.07281e+02   -8.57486e+01    4.36028e-06


DD  step 75039999  vol min/aver 0.746  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       75040000   150080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91447e+03    2.33509e+04    1.65440e+04    1.41304e+03   -4.14145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19254e+03    1.40466e+05    4.71460e+05   -2.76828e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95785e+04   -2.87201e+06    5.66443e+05   -2.30557e+06    7.84368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.07465e+02   -1.32038e+02    4.35958e-06


DD  step 75044999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       75045000   150090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54895e+03    2.37157e+04    1.64564e+04    1.47241e+03   -4.14588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34747e+03    1.40864e+05    4.70711e+05   -2.76870e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94840e+04   -2.87076e+06    5.66463e+05   -2.30430e+06    7.84439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.07528e+02   -1.25964e+01    4.36147e-06


DD  step 75049999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       75050000   150100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54643e+03    2.39829e+04    1.64085e+04    1.43036e+03   -4.10900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20052e+03    1.41022e+05    4.71181e+05   -2.77107e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95080e+04   -2.86868e+06    5.64642e+05   -2.30403e+06    7.84505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.07883e+02   -1.82933e+01    4.38040e-06


DD  step 75054999  vol min/aver 0.750  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       75055000   150110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35690e+03    2.43885e+04    1.63630e+04    1.39550e+03   -4.23520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25740e+03    1.40310e+05    4.74174e+05   -2.77846e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92699e+04   -2.87038e+06    5.65076e+05   -2.30531e+06    7.84567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.08991e+02    6.73124e+01    4.52658e-06


DD  step 75059999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       75060000   150120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49646e+03    2.30263e+04    1.64578e+04    1.44366e+03   -4.16779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19727e+03    1.40633e+05    4.71878e+05   -2.77588e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92599e+04   -2.87262e+06    5.64606e+05   -2.30801e+06    7.84631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.08603e+02   -6.68282e+01    4.52293e-06


DD  step 75064999  vol min/aver 0.752  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       75065000   150130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67960e+03    2.36913e+04    1.64742e+04    1.46331e+03   -4.18487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13118e+03    1.41051e+05    4.74274e+05   -2.76752e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96408e+04   -2.87101e+06    5.66278e+05   -2.30473e+06    7.84703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.07350e+02   -2.98746e+01    4.36664e-06


DD  step 75069999  vol min/aver 0.766  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       75070000   150140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59720e+03    2.45295e+04    1.65364e+04    1.50142e+03   -4.14024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22211e+03    1.40473e+05    4.68772e+05   -2.77245e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94802e+04   -2.86981e+06    5.65804e+05   -2.30400e+06    7.84767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.08089e+02   -9.57504e+01    4.28621e-06


DD  step 75074999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       75075000   150150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83535e+03    2.41555e+04    1.65082e+04    1.41974e+03   -4.26922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22852e+03    1.40108e+05    4.72196e+05   -2.77390e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94740e+04   -2.87010e+06    5.65655e+05   -2.30444e+06    7.84835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.08306e+02   -2.58896e+01    4.41872e-06


DD  step 75079999  vol min/aver 0.743  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       75080000   150160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25527e+03    2.36017e+04    1.63926e+04    1.38644e+03   -4.32844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36285e+03    1.41094e+05    4.71476e+05   -2.76757e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93643e+04   -2.87213e+06    5.64558e+05   -2.30757e+06    7.84902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.07358e+02   -1.46552e+01    4.44403e-06


DD  step 75084999  vol min/aver 0.746  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       75085000   150170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56194e+03    2.36970e+04    1.66795e+04    1.36209e+03   -4.33339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22049e+03    1.40786e+05    4.72116e+05   -2.77077e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94698e+04   -2.87028e+06    5.65478e+05   -2.30480e+06    7.84967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.07838e+02   -1.26378e+01    4.28098e-06


DD  step 75089999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       75090000   150180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64048e+03    2.39877e+04    1.64979e+04    1.31100e+03   -4.25874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30227e+03    1.41133e+05    4.72915e+05   -2.77242e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97512e+04   -2.86952e+06    5.64234e+05   -2.30529e+06    7.85042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09288e+02   -2.08085e+02    1.93824e+01    4.31634e-06


DD  step 75094999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       75095000   150190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44343e+03    2.39318e+04    1.65919e+04    1.38860e+03   -4.29019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37101e+03    1.40657e+05    4.74586e+05   -2.76494e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95114e+04   -2.87051e+06    5.65431e+05   -2.30508e+06    7.85104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.06965e+02    1.07630e+01    4.26897e-06


DD  step 75099999  vol min/aver 0.727  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       75100000   150200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55483e+03    2.39525e+04    1.66181e+04    1.45525e+03   -4.19554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24822e+03    1.40873e+05    4.72542e+05   -2.77544e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93636e+04   -2.87217e+06    5.67587e+05   -2.30458e+06    7.85166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11126e+02   -2.08537e+02    2.96018e+01    4.44752e-06


DD  step 75104999  vol min/aver 0.727  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       75105000   150210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37241e+03    2.39737e+04    1.65456e+04    1.32551e+03   -4.43444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44683e+03    1.40892e+05    4.72598e+05   -2.76985e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94251e+04   -2.86837e+06    5.65808e+05   -2.30256e+06    7.85237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.07700e+02   -3.40844e+01    4.44373e-06


DD  step 75109999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       75110000   150220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31200e+03    2.39648e+04    1.66345e+04    1.43195e+03   -4.38281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34610e+03    1.40953e+05    4.73399e+05   -2.77507e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94982e+04   -2.87119e+06    5.63330e+05   -2.30786e+06    7.85306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08792e+02   -2.08482e+02    2.81810e+01    4.33793e-06


DD  step 75114999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       75115000   150230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50766e+03    2.42110e+04    1.66685e+04    1.47742e+03   -4.23315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28445e+03    1.40698e+05    4.74686e+05   -2.77551e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92723e+04   -2.87028e+06    5.64966e+05   -2.30531e+06    7.85367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.08548e+02    1.07516e+02    4.53061e-06


DD  step 75119999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       75120000   150240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57339e+03    2.38305e+04    1.64138e+04    1.42020e+03   -4.28162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28468e+03    1.40527e+05    4.71648e+05   -2.77106e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95961e+04   -2.87272e+06    5.65300e+05   -2.30742e+06    7.85434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.07880e+02   -6.41049e+01    4.45875e-06


DD  step 75124999  vol min/aver 0.752  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       75125000   150250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47942e+03    2.38737e+04    1.64844e+04    1.42378e+03   -4.30904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35063e+03    1.41003e+05    4.73443e+05   -2.77299e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93025e+04   -2.87336e+06    5.67296e+05   -2.30606e+06    7.85501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10966e+02   -2.08170e+02    1.25476e+01    4.35976e-06


DD  step 75129999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       75130000   150260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59510e+03    2.40559e+04    1.66003e+04    1.31288e+03   -4.27829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25660e+03    1.40432e+05    4.71183e+05   -2.77148e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96499e+04   -2.86990e+06    5.66482e+05   -2.30342e+06    7.85564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.07944e+02    6.35252e+00    4.41205e-06


DD  step 75134999  vol min/aver 0.738  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       75135000   150270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91219e+03    2.43040e+04    1.67166e+04    1.40857e+03   -4.43348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27296e+03    1.40516e+05    4.68752e+05   -2.76628e+04   -3.52236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97710e+04   -2.86680e+06    5.67083e+05   -2.29971e+06    7.85634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10850e+02   -2.07165e+02   -1.00004e+02    4.39100e-06


DD  step 75139999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       75140000   150280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43103e+03    2.43225e+04    1.65217e+04    1.37883e+03   -4.29532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10510e+03    1.40041e+05    4.75252e+05   -2.77514e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92717e+04   -2.87027e+06    5.66068e+05   -2.30420e+06    7.85703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.08493e+02    5.07511e+01    4.52990e-06


DD  step 75144999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       75145000   150290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59874e+03    2.39167e+04    1.66427e+04    1.46720e+03   -4.42219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25704e+03    1.40960e+05    4.69942e+05   -2.76738e+04   -3.52380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97840e+04   -2.86733e+06    5.66886e+05   -2.30044e+06    7.85773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10742e+02   -2.07330e+02   -5.24835e+01    4.49910e-06


DD  step 75149999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       75150000   150300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55512e+03    2.40254e+04    1.65081e+04    1.45828e+03   -4.27161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15328e+03    1.40494e+05    4.74451e+05   -2.77468e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93530e+04   -2.87092e+06    5.65614e+05   -2.30531e+06    7.85841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.08424e+02    5.59884e+01    4.36816e-06


DD  step 75154999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       75155000   150310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51889e+03    2.37335e+04    1.66030e+04    1.23092e+03   -4.37622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34938e+03    1.40141e+05    4.73091e+05   -2.77350e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96766e+04   -2.87349e+06    5.64714e+05   -2.30877e+06    7.85910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.08247e+02   -2.49687e+00    4.55563e-06


DD  step 75159999  vol min/aver 0.728  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       75160000   150320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63318e+03    2.40406e+04    1.66867e+04    1.44327e+03   -4.39504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14057e+03    1.40706e+05    4.74491e+05   -2.77119e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94888e+04   -2.87219e+06    5.65185e+05   -2.30700e+06    7.85976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.07901e+02    1.81147e+01    4.23668e-06

Writing checkpoint, step 75161200 at Wed Sep 13 12:01:54 2023



DD  step 75164999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       75165000   150330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40012e+03    2.42592e+04    1.65557e+04    1.36009e+03   -4.32361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17403e+03    1.40168e+05    4.72360e+05   -2.77291e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94830e+04   -2.87127e+06    5.66908e+05   -2.30437e+06    7.86038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.08159e+02   -9.84767e+00    4.33213e-06


DD  step 75169999  vol min/aver 0.743  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       75170000   150340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59707e+03    2.42325e+04    1.63713e+04    1.45858e+03   -4.24672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13677e+03    1.40565e+05    4.72118e+05   -2.77442e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93667e+04   -2.87233e+06    5.65587e+05   -2.30674e+06    7.86114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.08385e+02   -1.84109e+01    4.36033e-06


DD  step 75174999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       75175000   150350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50886e+03    2.37749e+04    1.67583e+04    1.44406e+03   -4.36798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26569e+03    1.40649e+05    4.71560e+05   -2.76942e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96670e+04   -2.87221e+06    5.67982e+05   -2.30423e+06    7.86173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11342e+02   -2.07635e+02   -1.36889e+01    4.39993e-06


DD  step 75179999  vol min/aver 0.737  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       75180000   150360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73561e+03    2.38673e+04    1.65574e+04    1.39478e+03   -4.15281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21842e+03    1.40427e+05    4.74132e+05   -2.77652e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93933e+04   -2.87296e+06    5.63549e+05   -2.30941e+06    7.86248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08912e+02   -2.08700e+02   -2.62060e+01    4.33414e-06


DD  step 75184999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       75185000   150370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49569e+03    2.41603e+04    1.64078e+04    1.34875e+03   -4.36855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24279e+03    1.40525e+05    4.73210e+05   -2.76329e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96440e+04   -2.87197e+06    5.64981e+05   -2.30699e+06    7.86312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.06718e+02   -5.14984e+01    4.38606e-06


DD  step 75189999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       75190000   150380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58752e+03    2.40763e+04    1.65414e+04    1.46160e+03   -4.19491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34466e+03    1.40246e+05    4.72879e+05   -2.77365e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92787e+04   -2.87249e+06    5.63732e+05   -2.30876e+06    7.86381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09013e+02   -2.08270e+02    1.03615e+01    4.63182e-06


DD  step 75194999  vol min/aver 0.740  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       75195000   150390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47452e+03    2.43669e+04    1.64041e+04    1.44579e+03   -4.16516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24132e+03    1.40652e+05    4.71904e+05   -2.77202e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93390e+04   -2.87147e+06    5.62534e+05   -2.30894e+06    7.86448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08356e+02   -2.08025e+02   -1.12644e+01    4.39624e-06


DD  step 75199999  vol min/aver 0.749  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       75200000   150400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49256e+03    2.40146e+04    1.65044e+04    1.42918e+03   -4.21344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27578e+03    1.40302e+05    4.71177e+05   -2.77369e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94674e+04   -2.87270e+06    5.66405e+05   -2.30630e+06    7.86511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.08275e+02   -3.87116e+01    4.47994e-06


DD  step 75204999  vol min/aver 0.751  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       75205000   150410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49723e+03    2.38433e+04    1.64554e+04    1.48886e+03   -4.28601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41564e+03    1.40359e+05    4.76056e+05   -2.77347e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95873e+04   -2.87245e+06    5.65614e+05   -2.30684e+06    7.86578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.08242e+02    9.14078e+01    4.53816e-06


DD  step 75209999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       75210000   150420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46748e+03    2.41925e+04    1.66080e+04    1.32889e+03   -4.33866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30048e+03    1.40215e+05    4.72683e+05   -2.77245e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92875e+04   -2.86919e+06    5.67985e+05   -2.30121e+06    7.86646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.08089e+02    3.64052e+01    4.47130e-06


DD  step 75214999  vol min/aver 0.751  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       75215000   150430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59967e+03    2.38777e+04    1.63405e+04    1.41510e+03   -4.24764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21485e+03    1.40492e+05    4.71951e+05   -2.77061e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94529e+04   -2.87173e+06    5.64676e+05   -2.30705e+06    7.86712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.07814e+02   -2.73034e+01    4.49954e-06


DD  step 75219999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       75220000   150440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35129e+03    2.43982e+04    1.64109e+04    1.36782e+03   -4.32307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17259e+03    1.40439e+05    4.72412e+05   -2.77519e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92132e+04   -2.87149e+06    5.66336e+05   -2.30515e+06    7.86773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.08500e+02   -6.67261e+00    4.43348e-06


DD  step 75224999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       75225000   150450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57633e+03    2.42098e+04    1.65822e+04    1.44016e+03   -4.20706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20233e+03    1.40435e+05    4.72576e+05   -2.77288e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94158e+04   -2.86893e+06    5.66490e+05   -2.30244e+06    7.86843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.08154e+02    2.77657e+01    4.52968e-06


DD  step 75229999  vol min/aver 0.746  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       75230000   150460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60055e+03    2.40362e+04    1.66057e+04    1.45564e+03   -4.24413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18126e+03    1.40493e+05    4.73833e+05   -2.77226e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96653e+04   -2.86885e+06    5.66226e+05   -2.30262e+06    7.86908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.08061e+02    5.24592e+01    4.56779e-06


DD  step 75234999  vol min/aver 0.745  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       75235000   150470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60340e+03    2.42368e+04    1.65329e+04    1.45489e+03   -4.27727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28795e+03    1.40114e+05    4.71415e+05   -2.77351e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95478e+04   -2.86996e+06    5.64689e+05   -2.30527e+06    7.86980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.08249e+02    1.35526e+01    4.42510e-06


DD  step 75239999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       75240000   150480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55983e+03    2.36756e+04    1.66609e+04    1.45068e+03   -4.25372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26546e+03    1.40232e+05    4.74635e+05   -2.77310e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94081e+04   -2.87347e+06    5.65180e+05   -2.30829e+06    7.87046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.08187e+02    5.08403e+01    4.47604e-06


DD  step 75244999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       75245000   150490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66359e+03    2.41663e+04    1.64899e+04    1.38207e+03   -4.30560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26745e+03    1.40302e+05    4.70603e+05   -2.77110e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94051e+04   -2.86936e+06    5.64721e+05   -2.30464e+06    7.87112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.07887e+02   -2.02493e+00    4.48941e-06


DD  step 75249999  vol min/aver 0.743  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       75250000   150500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25814e+03    2.38464e+04    1.66023e+04    1.43225e+03   -4.20770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21236e+03    1.40504e+05    4.77227e+05   -2.77182e+04   -3.53749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94412e+04   -2.87489e+06    5.65590e+05   -2.30930e+06    7.87179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.07995e+02    5.82649e+01    4.45168e-06


DD  step 75254999  vol min/aver 0.735  load imb.: force  5.8%  pme mesh/force 0.594
           Step           Time
       75255000   150510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52466e+03    2.39047e+04    1.65087e+04    1.42506e+03   -4.36406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31054e+03    1.40194e+05    4.73865e+05   -2.76931e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93490e+04   -2.87175e+06    5.64607e+05   -2.30714e+06    7.87243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.07619e+02    5.04260e+01    4.42212e-06


DD  step 75259999  vol min/aver 0.729  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       75260000   150520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63434e+03    2.43013e+04    1.64397e+04    1.39896e+03   -4.28684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18997e+03    1.40425e+05    4.70888e+05   -2.77189e+04   -3.52581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93844e+04   -2.86915e+06    5.65905e+05   -2.30325e+06    7.87312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08005e+02   -3.50794e+01    4.34430e-06


DD  step 75264999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       75265000   150530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71391e+03    2.34930e+04    1.65874e+04    1.44299e+03   -4.21727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12205e+03    1.40649e+05    4.72066e+05   -2.77289e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95959e+04   -2.87126e+06    5.64737e+05   -2.30652e+06    7.87379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.08156e+02   -2.84326e+01    4.51291e-06


DD  step 75269999  vol min/aver 0.735  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       75270000   150540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49902e+03    2.41798e+04    1.66438e+04    1.49723e+03   -4.26331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20835e+03    1.40561e+05    4.71022e+05   -2.76991e+04   -3.52426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97631e+04   -2.86685e+06    5.64135e+05   -2.30272e+06    7.87448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09233e+02   -2.07709e+02   -1.97646e+01    4.44910e-06


DD  step 75274999  vol min/aver 0.708  load imb.: force  4.1%  pme mesh/force 0.581
           Step           Time
       75275000   150550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34763e+03    2.34928e+04    1.63908e+04    1.41273e+03   -4.15058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13465e+03    1.41121e+05    4.69462e+05   -2.76921e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94196e+04   -2.87327e+06    5.67239e+05   -2.30603e+06    7.87509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.07604e+02   -1.08023e+02    4.40111e-06


DD  step 75279999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       75280000   150560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50540e+03    2.42029e+04    1.63395e+04    1.35824e+03   -4.17732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21941e+03    1.40760e+05    4.73256e+05   -2.77526e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94296e+04   -2.87034e+06    5.68077e+05   -2.30227e+06    7.87582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11394e+02   -2.08511e+02    7.33869e+01    4.44186e-06


DD  step 75284999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       75285000   150570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59495e+03    2.42256e+04    1.63443e+04    1.45291e+03   -4.10241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13462e+03    1.40518e+05    4.70798e+05   -2.76603e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95572e+04   -2.86824e+06    5.65362e+05   -2.30287e+06    7.87649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.07127e+02   -6.17423e+01    4.53407e-06


DD  step 75289999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       75290000   150580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75428e+03    2.40112e+04    1.64127e+04    1.40063e+03   -4.23090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36814e+03    1.40461e+05    4.72306e+05   -2.77063e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94061e+04   -2.87041e+06    5.65615e+05   -2.30479e+06    7.87717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.07817e+02    1.41197e+01    4.52195e-06

Writing checkpoint, step 75290650 at Wed Sep 13 12:16:54 2023



DD  step 75294999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       75295000   150590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55156e+03    2.42565e+04    1.65352e+04    1.47953e+03   -4.21668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33001e+03    1.40185e+05    4.70382e+05   -2.77140e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95327e+04   -2.86963e+06    5.66466e+05   -2.30316e+06    7.87779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.07932e+02   -1.33386e+01    4.51506e-06


DD  step 75299999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       75300000   150600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26118e+03    2.38186e+04    1.65425e+04    1.46062e+03   -4.21520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34031e+03    1.40797e+05    4.71666e+05   -2.77155e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96553e+04   -2.87131e+06    5.64225e+05   -2.30709e+06    7.87850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07954e+02   -5.11667e+01    4.39215e-06


DD  step 75304999  vol min/aver 0.741  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       75305000   150610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35856e+03    2.42805e+04    1.66255e+04    1.41067e+03   -4.24187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20105e+03    1.40371e+05    4.72038e+05   -2.77463e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.87223e+06    5.65722e+05   -2.30651e+06    7.87921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.08417e+02    3.58137e+01    4.48496e-06


DD  step 75309999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       75310000   150620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65848e+03    2.41561e+04    1.67303e+04    1.32420e+03   -4.22496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16483e+03    1.40495e+05    4.72605e+05   -2.76936e+04   -3.52647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94655e+04   -2.86779e+06    5.65174e+05   -2.30262e+06    7.87984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.07627e+02   -3.20110e+00    4.55490e-06


DD  step 75314999  vol min/aver 0.723  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       75315000   150630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73482e+03    2.43386e+04    1.63651e+04    1.45310e+03   -4.19598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31427e+03    1.41241e+05    4.74624e+05   -2.77059e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95449e+04   -2.86945e+06    5.66908e+05   -2.30254e+06    7.88059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.07811e+02    5.60692e+01    4.51759e-06


DD  step 75319999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       75320000   150640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07095e+03    2.40223e+04    1.64412e+04    1.37903e+03   -4.07213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21725e+03    1.41014e+05    4.74856e+05   -2.77427e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92898e+04   -2.87220e+06    5.65084e+05   -2.30712e+06    7.88121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.08362e+02    1.00768e+02    4.36013e-06


DD  step 75324999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       75325000   150650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56581e+03    2.40063e+04    1.66766e+04    1.48022e+03   -4.26253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26651e+03    1.40687e+05    4.70637e+05   -2.77326e+04   -3.52441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94798e+04   -2.86760e+06    5.68514e+05   -2.29909e+06    7.88182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11634e+02   -2.08211e+02    1.65215e+01    4.55188e-06


DD  step 75329999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       75330000   150660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58149e+03    2.38910e+04    1.63937e+04    1.37083e+03   -4.23760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39128e+03    1.40788e+05    4.77798e+05   -2.77706e+04   -3.53708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96351e+04   -2.87324e+06    5.64035e+05   -2.30921e+06    7.88258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09179e+02   -2.08781e+02    1.79403e+02    4.54179e-06


DD  step 75334999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       75335000   150670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61820e+03    2.36656e+04    1.67351e+04    1.44464e+03   -4.27364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24299e+03    1.40637e+05    4.73039e+05   -2.76890e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96902e+04   -2.87148e+06    5.66304e+05   -2.30517e+06    7.88316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.07557e+02   -4.99772e+01    4.39175e-06


DD  step 75339999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       75340000   150680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68248e+03    2.41259e+04    1.63488e+04    1.42342e+03   -4.22866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18977e+03    1.40890e+05    4.70695e+05   -2.76771e+04   -3.52471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95937e+04   -2.86767e+06    5.66023e+05   -2.30165e+06    7.88386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.07379e+02   -7.84973e+01    4.41927e-06


DD  step 75344999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       75345000   150690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52833e+03    2.40711e+04    1.65034e+04    1.40028e+03   -4.34246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18771e+03    1.41036e+05    4.71868e+05   -2.77456e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92519e+04   -2.87254e+06    5.66436e+05   -2.30610e+06    7.88450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.08406e+02   -1.42665e+01    4.39013e-06


DD  step 75349999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       75350000   150700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68180e+03    2.39032e+04    1.66063e+04    1.36291e+03   -4.23284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18904e+03    1.40692e+05    4.72043e+05   -2.77343e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92892e+04   -2.87448e+06    5.65335e+05   -2.30915e+06    7.88517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.08236e+02   -4.51358e+01    4.35920e-06


DD  step 75354999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       75355000   150710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67475e+03    2.40150e+04    1.66614e+04    1.40131e+03   -4.35689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32721e+03    1.40555e+05    4.75076e+05   -2.77397e+04   -3.53381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95825e+04   -2.87261e+06    5.65460e+05   -2.30715e+06    7.88588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.08318e+02    2.75827e+01    4.45581e-06


DD  step 75359999  vol min/aver 0.741  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       75360000   150720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48185e+03    2.41069e+04    1.63311e+04    1.48367e+03   -4.21126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24254e+03    1.40408e+05    4.72755e+05   -2.76911e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95131e+04   -2.87028e+06    5.66613e+05   -2.30366e+06    7.88651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.07589e+02   -3.58958e+01    4.45494e-06


DD  step 75364999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       75365000   150730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38237e+03    2.36858e+04    1.66865e+04    1.33220e+03   -4.27059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42191e+03    1.40825e+05    4.74945e+05   -2.77426e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90106e+04   -2.87292e+06    5.66251e+05   -2.30667e+06    7.88716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.08360e+02    8.44258e+01    4.44653e-06


DD  step 75369999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       75370000   150740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56413e+03    2.36245e+04    1.67641e+04    1.47624e+03   -4.26262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28830e+03    1.40841e+05    4.72909e+05   -2.76703e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96212e+04   -2.87037e+06    5.66550e+05   -2.30382e+06    7.88779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.07277e+02   -4.58469e+01    4.45242e-06


DD  step 75374999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       75375000   150750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47582e+03    2.39455e+04    1.63096e+04    1.37838e+03   -4.23642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27799e+03    1.40237e+05    4.74982e+05   -2.77635e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95611e+04   -2.87176e+06    5.65981e+05   -2.30578e+06    7.88852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.08675e+02    8.11176e+01    4.34874e-06


DD  step 75379999  vol min/aver 0.756  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       75380000   150760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37188e+03    2.42439e+04    1.66429e+04    1.42316e+03   -4.27511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32128e+03    1.41153e+05    4.71407e+05   -2.76714e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93160e+04   -2.86873e+06    5.64158e+05   -2.30457e+06    7.88920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09246e+02   -2.07293e+02   -1.31431e+01    4.35941e-06


DD  step 75384999  vol min/aver 0.751  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       75385000   150770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60543e+03    2.38593e+04    1.64661e+04    1.48497e+03   -4.27572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13449e+03    1.40828e+05    4.72367e+05   -2.76972e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97236e+04   -2.87018e+06    5.64904e+05   -2.30527e+06    7.88983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.07680e+02   -2.21480e+01    4.40153e-06


DD  step 75389999  vol min/aver 0.758  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       75390000   150780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47756e+03    2.40442e+04    1.66111e+04    1.35303e+03   -4.28270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34328e+03    1.40204e+05    4.73885e+05   -2.77167e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95464e+04   -2.87129e+06    5.63561e+05   -2.30773e+06    7.89051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08919e+02   -2.07972e+02    1.61394e+01    4.40874e-06


DD  step 75394999  vol min/aver 0.735  load imb.: force  3.9%  pme mesh/force 0.579
           Step           Time
       75395000   150790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64365e+03    2.42461e+04    1.64448e+04    1.43610e+03   -4.32256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23985e+03    1.40615e+05    4.73410e+05   -2.77429e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95685e+04   -2.87014e+06    5.67587e+05   -2.30255e+06    7.89117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11126e+02   -2.08365e+02    4.93928e+01    4.56399e-06


DD  step 75399999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       75400000   150800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57939e+03    2.41586e+04    1.66038e+04    1.45284e+03   -4.29692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13917e+03    1.40392e+05    4.74678e+05   -2.77413e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93266e+04   -2.87103e+06    5.67008e+05   -2.30403e+06    7.89179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10808e+02   -2.08341e+02    7.39688e+01    4.68264e-06


DD  step 75404999  vol min/aver 0.730  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       75405000   150810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57531e+03    2.35716e+04    1.65844e+04    1.47076e+03   -4.15224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19462e+03    1.41006e+05    4.73674e+05   -2.76856e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94224e+04   -2.86971e+06    5.63501e+05   -2.30621e+06    7.89247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08886e+02   -2.07506e+02   -1.20283e+01    4.28453e-06


DD  step 75409999  vol min/aver 0.728  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       75410000   150820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31056e+03    2.38833e+04    1.66911e+04    1.39666e+03   -4.27537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25124e+03    1.41087e+05    4.72622e+05   -2.77085e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94923e+04   -2.87257e+06    5.65041e+05   -2.30753e+06    7.89315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.07849e+02    7.46678e+00    4.41275e-06


DD  step 75414999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       75415000   150830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30924e+03    2.40797e+04    1.66229e+04    1.42953e+03   -4.24796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51152e+03    1.40970e+05    4.71119e+05   -2.76841e+04   -3.52702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94355e+04   -2.86947e+06    5.65765e+05   -2.30371e+06    7.89383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.07484e+02    2.68745e+01    4.48121e-06


DD  step 75419999  vol min/aver 0.750  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       75420000   150840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39854e+03    2.37022e+04    1.65360e+04    1.42103e+03   -4.23601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22809e+03    1.40729e+05    4.72088e+05   -2.77618e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96677e+04   -2.87024e+06    5.64084e+05   -2.30616e+06    7.89447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09206e+02   -2.08649e+02    1.42740e+01    4.66784e-06

Writing checkpoint, step 75420150 at Wed Sep 13 12:31:54 2023



DD  step 75424999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       75425000   150850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62146e+03    2.35685e+04    1.65217e+04    1.41058e+03   -4.28248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29390e+03    1.41037e+05    4.71228e+05   -2.77630e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94466e+04   -2.87245e+06    5.65081e+05   -2.30737e+06    7.89516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.08666e+02   -1.56037e+01    4.42372e-06


DD  step 75429999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       75430000   150860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79369e+03    2.39820e+04    1.64770e+04    1.50625e+03   -4.17250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31241e+03    1.40612e+05    4.71383e+05   -2.76865e+04   -3.52449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95563e+04   -2.86673e+06    5.67156e+05   -2.29957e+06    7.89582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.07520e+02    3.61493e+01    4.54570e-06


DD  step 75434999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       75435000   150870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51441e+03    2.40984e+04    1.63794e+04    1.52115e+03   -4.28823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24728e+03    1.41297e+05    4.72944e+05   -2.77196e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91156e+04   -2.87350e+06    5.65774e+05   -2.30773e+06    7.89652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.08016e+02    2.96604e+01    4.55437e-06


DD  step 75439999  vol min/aver 0.744  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       75440000   150880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65416e+03    2.40908e+04    1.67108e+04    1.39787e+03   -4.26125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32151e+03    1.40942e+05    4.70694e+05   -2.76668e+04   -3.52638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.86904e+06    5.67178e+05   -2.30186e+06    7.89714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10902e+02   -2.07225e+02   -9.74292e+01    4.45700e-06


DD  step 75444999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       75445000   150890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63325e+03    2.37569e+04    1.63987e+04    1.43842e+03   -4.14997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36321e+03    1.41339e+05    4.71428e+05   -2.77169e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92219e+04   -2.87163e+06    5.67517e+05   -2.30411e+06    7.89776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11087e+02   -2.07975e+02   -3.59790e+01    4.49198e-06


DD  step 75449999  vol min/aver 0.745  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       75450000   150900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44752e+03    2.39303e+04    1.65456e+04    1.44566e+03   -4.28157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22185e+03    1.41028e+05    4.73030e+05   -2.77281e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94075e+04   -2.87142e+06    5.65172e+05   -2.30625e+06    7.89845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.08143e+02   -2.41217e+01    4.30269e-06


DD  step 75454999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       75455000   150910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42371e+03    2.40762e+04    1.65485e+04    1.41069e+03   -4.21005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33822e+03    1.40722e+05    4.73544e+05   -2.76892e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94509e+04   -2.87082e+06    5.65858e+05   -2.30496e+06    7.89908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.07561e+02    2.04509e+01    4.27780e-06


DD  step 75459999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       75460000   150920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42585e+03    2.42919e+04    1.65352e+04    1.44991e+03   -4.32533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27831e+03    1.40584e+05    4.70872e+05   -2.76614e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95313e+04   -2.86952e+06    5.66883e+05   -2.30263e+06    7.89975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.07145e+02   -9.32003e+01    4.48136e-06


DD  step 75464999  vol min/aver 0.714  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       75465000   150930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50178e+03    2.42155e+04    1.64568e+04    1.32867e+03   -4.22244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15592e+03    1.41096e+05    4.74358e+05   -2.77283e+04   -3.53378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96321e+04   -2.87298e+06    5.65245e+05   -2.30774e+06    7.90051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.08146e+02    1.07905e+01    4.47362e-06


DD  step 75469999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       75470000   150940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12497e+03    2.43261e+04    1.64690e+04    1.36846e+03   -4.28540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29743e+03    1.40923e+05    4.74332e+05   -2.76987e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93399e+04   -2.87070e+06    5.63747e+05   -2.30695e+06    7.90112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09021e+02   -2.07703e+02    6.61407e+01    4.32833e-06


DD  step 75474999  vol min/aver 0.728  load imb.: force  4.1%  pme mesh/force 0.567
           Step           Time
       75475000   150950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60349e+03    2.40784e+04    1.65440e+04    1.36181e+03   -4.20761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28881e+03    1.40906e+05    4.73425e+05   -2.77141e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94783e+04   -2.87267e+06    5.65831e+05   -2.30684e+06    7.90180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07934e+02    5.53043e+00    4.39113e-06


DD  step 75479999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       75480000   150960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61312e+03    2.39945e+04    1.63515e+04    1.41983e+03   -4.22833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19560e+03    1.40953e+05    4.72577e+05   -2.77067e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95965e+04   -2.87002e+06    5.65490e+05   -2.30453e+06    7.90248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.07823e+02    1.65372e+01    4.56060e-06


DD  step 75484999  vol min/aver 0.698  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
       75485000   150970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59054e+03    2.45076e+04    1.67120e+04    1.47956e+03   -4.26317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21203e+03    1.40613e+05    4.72429e+05   -2.76937e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94774e+04   -2.86866e+06    5.65934e+05   -2.30273e+06    7.90313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.07628e+02   -5.09460e+01    4.43057e-06


DD  step 75489999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       75490000   150980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71064e+03    2.37234e+04    1.66362e+04    1.39684e+03   -4.28779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26167e+03    1.40710e+05    4.72654e+05   -2.77134e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.87162e+06    5.66566e+05   -2.30506e+06    7.90378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.07923e+02   -3.02185e+01    4.41970e-06


DD  step 75494999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       75495000   150990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55498e+03    2.37564e+04    1.66234e+04    1.48869e+03   -4.16141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27511e+03    1.41058e+05    4.72570e+05   -2.76989e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95523e+04   -2.87099e+06    5.64832e+05   -2.30616e+06    7.90446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.07706e+02   -5.09230e+01    4.48151e-06


DD  step 75499999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       75500000   151000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37670e+03    2.37956e+04    1.64144e+04    1.45663e+03   -4.19745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32186e+03    1.40838e+05    4.71542e+05   -2.77105e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94595e+04   -2.86991e+06    5.63607e+05   -2.30630e+06    7.90504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08944e+02   -2.07880e+02   -1.84942e+01    4.43632e-06


DD  step 75504999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       75505000   151010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56865e+03    2.36564e+04    1.66211e+04    1.38784e+03   -4.31509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19604e+03    1.40905e+05    4.74798e+05   -2.77327e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95416e+04   -2.87330e+06    5.68201e+05   -2.30510e+06    7.90566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11462e+02   -2.08213e+02    2.35097e+01    4.48016e-06


DD  step 75509999  vol min/aver 0.708  load imb.: force  4.1%  pme mesh/force 0.588
           Step           Time
       75510000   151020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59628e+03    2.41828e+04    1.66488e+04    1.41304e+03   -4.25368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18830e+03    1.41111e+05    4.70018e+05   -2.77227e+04   -3.52489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95699e+04   -2.86814e+06    5.65038e+05   -2.30310e+06    7.90640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.08063e+02   -3.05176e+01    4.46710e-06


DD  step 75514999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       75515000   151030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62294e+03    2.37790e+04    1.65337e+04    1.35992e+03   -4.27440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19519e+03    1.40467e+05    4.71321e+05   -2.77003e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93338e+04   -2.87000e+06    5.65654e+05   -2.30435e+06    7.90705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.07727e+02   -6.60321e+01    4.62954e-06


DD  step 75519999  vol min/aver 0.733  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       75520000   151040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74263e+03    2.37442e+04    1.64822e+04    1.38436e+03   -4.24803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23186e+03    1.40868e+05    4.70309e+05   -2.77368e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92703e+04   -2.87119e+06    5.66025e+05   -2.30517e+06    7.90770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.08273e+02   -7.41066e+01    4.54959e-06


DD  step 75524999  vol min/aver 0.701  load imb.: force  4.4%  pme mesh/force 0.595
           Step           Time
       75525000   151050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61909e+03    2.38727e+04    1.65865e+04    1.44356e+03   -4.25027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28248e+03    1.40502e+05    4.70732e+05   -2.77011e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94182e+04   -2.87205e+06    5.64520e+05   -2.30753e+06    7.90843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.07739e+02   -6.25413e+01    4.42175e-06


DD  step 75529999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       75530000   151060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55216e+03    2.41815e+04    1.63749e+04    1.42591e+03   -4.25445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25617e+03    1.41210e+05    4.72307e+05   -2.77081e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96040e+04   -2.86831e+06    5.66886e+05   -2.30143e+06    7.90910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10742e+02   -2.07843e+02    2.31743e+01    4.43470e-06


DD  step 75534999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       75535000   151070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52964e+03    2.42157e+04    1.65287e+04    1.47933e+03   -4.31638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12783e+03    1.41226e+05    4.73432e+05   -2.77319e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95963e+04   -2.86917e+06    5.65548e+05   -2.30362e+06    7.90976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08201e+02    3.09969e+01    4.37960e-06


DD  step 75539999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       75540000   151080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53927e+03    2.37514e+04    1.66793e+04    1.44061e+03   -4.29105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33190e+03    1.41048e+05    4.71241e+05   -2.76947e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96400e+04   -2.87333e+06    5.65994e+05   -2.30733e+06    7.91046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07643e+02   -5.08253e+01    4.47084e-06


DD  step 75544999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       75545000   151090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52146e+03    2.37852e+04    1.66571e+04    1.31131e+03   -4.25281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32525e+03    1.40986e+05    4.74449e+05   -2.77049e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94051e+04   -2.87153e+06    5.65659e+05   -2.30587e+06    7.91106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.07795e+02    4.63514e+01    4.41641e-06

Writing checkpoint, step 75549700 at Wed Sep 13 12:46:54 2023



DD  step 75549999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       75550000   151100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41034e+03    2.44175e+04    1.65930e+04    1.40390e+03   -4.21100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23039e+03    1.40791e+05    4.71859e+05   -2.76897e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94556e+04   -2.86863e+06    5.63243e+05   -2.30539e+06    7.91176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08745e+02   -2.07568e+02   -1.26278e+01    4.55206e-06


DD  step 75554999  vol min/aver 0.733  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       75555000   151110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45442e+03    2.39178e+04    1.65901e+04    1.52462e+03   -4.22447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29972e+03    1.40890e+05    4.70529e+05   -2.76793e+04   -3.52517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.86838e+06    5.65106e+05   -2.30327e+06    7.91243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.07413e+02   -1.99750e+01    4.37831e-06


DD  step 75559999  vol min/aver 0.709  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       75560000   151120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53262e+03    2.38518e+04    1.67825e+04    1.60956e+03   -4.18351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18086e+03    1.41096e+05    4.72658e+05   -2.76397e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95342e+04   -2.87413e+06    5.64300e+05   -2.30983e+06    7.91308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.06820e+02   -1.01582e+02    4.44881e-06


DD  step 75564999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       75565000   151130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68727e+03    2.42658e+04    1.66400e+04    1.46827e+03   -4.37935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25219e+03    1.40966e+05    4.72259e+05   -2.76763e+04   -3.52605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94985e+04   -2.86707e+06    5.66840e+05   -2.30023e+06    7.91374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.07367e+02    4.48212e+00    4.69087e-06


DD  step 75569999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       75570000   151140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40713e+03    2.42942e+04    1.67690e+04    1.44836e+03   -4.27971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17700e+03    1.40863e+05    4.74034e+05   -2.76652e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94660e+04   -2.87062e+06    5.65160e+05   -2.30546e+06    7.91439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.07201e+02    1.59190e+01    4.48832e-06


DD  step 75574999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       75575000   151150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37847e+03    2.44639e+04    1.65064e+04    1.49291e+03   -4.22355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20915e+03    1.41158e+05    4.74238e+05   -2.77075e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93015e+04   -2.87132e+06    5.65439e+05   -2.30588e+06    7.91510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.07835e+02    5.31311e+01    4.38462e-06


DD  step 75579999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       75580000   151160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60830e+03    2.38335e+04    1.66001e+04    1.50560e+03   -4.21197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25376e+03    1.40928e+05    4.70304e+05   -2.77314e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93449e+04   -2.87096e+06    5.68070e+05   -2.30289e+06    7.91573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11390e+02   -2.08193e+02   -3.23725e+01    4.31424e-06


DD  step 75584999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       75585000   151170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67818e+03    2.41174e+04    1.64949e+04    1.41580e+03   -4.26207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19475e+03    1.40623e+05    4.74160e+05   -2.76792e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92169e+04   -2.86985e+06    5.63789e+05   -2.30606e+06    7.91636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09044e+02   -2.07411e+02    5.02028e+00    4.30993e-06


DD  step 75589999  vol min/aver 0.719  load imb.: force  4.0%  pme mesh/force 0.577
           Step           Time
       75590000   151180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39481e+03    2.39384e+04    1.65262e+04    1.38204e+03   -4.33418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18951e+03    1.40831e+05    4.74220e+05   -2.76810e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96440e+04   -2.87211e+06    5.66109e+05   -2.30600e+06    7.91704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.07438e+02    4.18776e+01    4.51858e-06


DD  step 75594999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       75595000   151190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52522e+03    2.40062e+04    1.64447e+04    1.42618e+03   -4.20781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30127e+03    1.40771e+05    4.74117e+05   -2.76755e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97458e+04   -2.86902e+06    5.64992e+05   -2.30403e+06    7.91772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.07355e+02    4.57400e+01    4.39862e-06


DD  step 75599999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       75600000   151200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86623e+03    2.37256e+04    1.65833e+04    1.47312e+03   -4.22465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17447e+03    1.41185e+05    4.71606e+05   -2.76819e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96501e+04   -2.87052e+06    5.66500e+05   -2.30402e+06    7.91838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.07451e+02   -7.26198e+01    4.46311e-06


DD  step 75604999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       75605000   151210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36988e+03    2.40839e+04    1.66098e+04    1.40689e+03   -4.28549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16667e+03    1.40691e+05    4.74523e+05   -2.77708e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92774e+04   -2.87331e+06    5.66623e+05   -2.30668e+06    7.91900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.08784e+02   -4.13335e+00    4.45508e-06


DD  step 75609999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       75610000   151220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42805e+03    2.36734e+04    1.65400e+04    1.41672e+03   -4.25036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28896e+03    1.40827e+05    4.74221e+05   -2.76922e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95332e+04   -2.87224e+06    5.65471e+05   -2.30676e+06    7.91972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.07605e+02    1.37034e+01    4.48131e-06


DD  step 75614999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       75615000   151230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56633e+03    2.42358e+04    1.64996e+04    1.41265e+03   -4.34804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20092e+03    1.40637e+05    4.74893e+05   -2.76765e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92231e+04   -2.87298e+06    5.66436e+05   -2.30655e+06    7.92040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.07370e+02    6.67740e+00    4.43267e-06


DD  step 75619999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       75620000   151240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52237e+03    2.38905e+04    1.65559e+04    1.49739e+03   -4.22032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20615e+03    1.40985e+05    4.73136e+05   -2.76828e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95098e+04   -2.87134e+06    5.65806e+05   -2.30553e+06    7.92110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.07464e+02   -2.24708e+01    4.49154e-06


DD  step 75624999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       75625000   151250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52988e+03    2.40072e+04    1.65060e+04    1.42553e+03   -4.31476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24159e+03    1.41089e+05    4.70326e+05   -2.77014e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95669e+04   -2.86933e+06    5.66194e+05   -2.30314e+06    7.92173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.07743e+02   -5.52785e+01    4.36246e-06


DD  step 75629999  vol min/aver 0.738  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       75630000   151260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61118e+03    2.38984e+04    1.65995e+04    1.44772e+03   -4.37936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33689e+03    1.40896e+05    4.73517e+05   -2.77579e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93580e+04   -2.87010e+06    5.68878e+05   -2.30122e+06    7.92236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11834e+02   -2.08590e+02    5.84884e+01    4.49276e-06


DD  step 75634999  vol min/aver 0.721  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       75635000   151270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40422e+03    2.35646e+04    1.64981e+04    1.38027e+03   -4.29353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25554e+03    1.41229e+05    4.71602e+05   -2.77502e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94859e+04   -2.87225e+06    5.66431e+05   -2.30582e+06    7.92297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.08475e+02   -3.21666e+01    4.46342e-06


DD  step 75639999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       75640000   151280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47611e+03    2.41572e+04    1.66766e+04    1.43202e+03   -4.19298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12881e+03    1.39917e+05    4.69136e+05   -2.76641e+04   -3.52300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93871e+04   -2.86855e+06    5.62949e+05   -2.30560e+06    7.92373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08583e+02   -2.07184e+02   -1.33440e+02    4.37998e-06


DD  step 75644999  vol min/aver 0.727  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       75645000   151290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43319e+03    2.38528e+04    1.65656e+04    1.50352e+03   -4.25386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27037e+03    1.40270e+05    4.71090e+05   -2.77364e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95535e+04   -2.87217e+06    5.66730e+05   -2.30544e+06    7.92437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.08267e+02   -3.13189e+01    4.45153e-06


DD  step 75649999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       75650000   151300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73677e+03    2.45043e+04    1.64846e+04    1.41431e+03   -4.20116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26115e+03    1.39819e+05    4.74202e+05   -2.76963e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97109e+04   -2.86855e+06    5.64043e+05   -2.30451e+06    7.92510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09183e+02   -2.07667e+02    1.36398e+01    4.38704e-06


DD  step 75654999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       75655000   151310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07668e+03    2.38377e+04    1.65475e+04    1.46559e+03   -4.18224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44430e+03    1.41135e+05    4.78140e+05   -2.77139e+04   -3.53728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93769e+04   -2.87315e+06    5.64841e+05   -2.30831e+06    7.92574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07930e+02    1.62757e+02    4.41421e-06


DD  step 75659999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       75660000   151320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44697e+03    2.35123e+04    1.65936e+04    1.43640e+03   -4.07096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26952e+03    1.40696e+05    4.73362e+05   -2.77990e+04   -3.53378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94666e+04   -2.87487e+06    5.67341e+05   -2.30753e+06    7.92631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10991e+02   -2.09208e+02    3.44636e+01    4.41797e-06


DD  step 75664999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       75665000   151330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44800e+03    2.41843e+04    1.63461e+04    1.39932e+03   -4.28785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31567e+03    1.40909e+05    4.72839e+05   -2.77218e+04   -3.52681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96034e+04   -2.86778e+06    5.66775e+05   -2.30100e+06    7.92701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10681e+02   -2.08049e+02    7.63291e+01    4.43195e-06


DD  step 75669999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       75670000   151340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87125e+03    2.35844e+04    1.65957e+04    1.32984e+03   -4.33760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07428e+03    1.40788e+05    4.72989e+05   -2.77126e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96045e+04   -2.87034e+06    5.63196e+05   -2.30715e+06    7.92773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08718e+02   -2.07911e+02   -2.09772e+01    4.40033e-06


DD  step 75674999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       75675000   151350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46653e+03    2.42115e+04    1.65296e+04    1.44515e+03   -4.19316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30585e+03    1.40377e+05    4.67025e+05   -2.77033e+04   -3.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95999e+04   -2.86917e+06    5.65192e+05   -2.30398e+06    7.92836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.07772e+02   -1.37179e+02    4.39334e-06

Writing checkpoint, step 75679000 at Wed Sep 13 13:01:54 2023



DD  step 75679999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       75680000   151360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65564e+03    2.38912e+04    1.64723e+04    1.42540e+03   -4.28555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34171e+03    1.40234e+05    4.71504e+05   -2.77223e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96739e+04   -2.87101e+06    5.66982e+05   -2.30403e+06    7.92901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10794e+02   -2.08056e+02   -3.65158e+01    4.39011e-06


DD  step 75684999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.595
           Step           Time
       75685000   151370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51338e+03    2.39365e+04    1.64260e+04    1.42406e+03   -4.14682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23954e+03    1.40392e+05    4.76093e+05   -2.77150e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94805e+04   -2.86914e+06    5.66125e+05   -2.30302e+06    7.92969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07946e+02    1.05572e+02    4.35366e-06


DD  step 75689999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.576
           Step           Time
       75690000   151380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35416e+03    2.38025e+04    1.66160e+04    1.38857e+03   -4.37595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24284e+03    1.40824e+05    4.71912e+05   -2.77234e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94452e+04   -2.87123e+06    5.64748e+05   -2.30648e+06    7.93032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.08073e+02   -1.38308e+01    4.39689e-06


DD  step 75694999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       75695000   151390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28231e+03    2.35480e+04    1.63664e+04    1.45256e+03   -4.21613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29266e+03    1.41225e+05    4.75048e+05   -2.77337e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94594e+04   -2.87237e+06    5.65881e+05   -2.30649e+06    7.93096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.08227e+02    6.17731e+01    4.54646e-06


DD  step 75699999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.587
           Step           Time
       75700000   151400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43295e+03    2.38316e+04    1.65712e+04    1.31421e+03   -4.30438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12225e+03    1.40626e+05    4.75657e+05   -2.77434e+04   -3.53589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95234e+04   -2.87486e+06    5.65071e+05   -2.30979e+06    7.93163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.08373e+02    1.95798e+01    4.36470e-06


DD  step 75704999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       75705000   151410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42725e+03    2.40935e+04    1.68819e+04    1.52809e+03   -4.30443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34191e+03    1.40381e+05    4.68973e+05   -2.76822e+04   -3.52339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94631e+04   -2.86828e+06    5.67007e+05   -2.30128e+06    7.93233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10808e+02   -2.07456e+02   -1.58363e+01    4.29798e-06


DD  step 75709999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       75710000   151420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53514e+03    2.42963e+04    1.65165e+04    1.39558e+03   -4.36758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23254e+03    1.40766e+05    4.73845e+05   -2.77215e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94104e+04   -2.86835e+06    5.66104e+05   -2.30225e+06    7.93298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.08045e+02    7.36751e+01    4.42708e-06


DD  step 75714999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       75715000   151430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60238e+03    2.34637e+04    1.66346e+04    1.47507e+03   -4.27901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17290e+03    1.40699e+05    4.69277e+05   -2.77015e+04   -3.52539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95067e+04   -2.87054e+06    5.63848e+05   -2.30669e+06    7.93364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.07744e+02   -1.22094e+02    4.47023e-06


DD  step 75719999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       75720000   151440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41213e+03    2.38525e+04    1.65436e+04    1.50436e+03   -4.28990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29149e+03    1.40529e+05    4.70256e+05   -2.76972e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95811e+04   -2.87055e+06    5.65329e+05   -2.30522e+06    7.93431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.07680e+02   -3.98428e+01    4.47874e-06


DD  step 75724999  vol min/aver 0.738  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       75725000   151450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60530e+03    2.40273e+04    1.64336e+04    1.35481e+03   -4.29496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27157e+03    1.40782e+05    4.71312e+05   -2.77133e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94835e+04   -2.87084e+06    5.64674e+05   -2.30617e+06    7.93500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.07921e+02   -5.61624e+01    4.44957e-06


DD  step 75729999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       75730000   151460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24905e+03    2.39959e+04    1.64620e+04    1.43414e+03   -4.30437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26740e+03    1.40493e+05    4.70581e+05   -2.77009e+04   -3.52711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96192e+04   -2.87101e+06    5.62537e+05   -2.30847e+06    7.93570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08358e+02   -2.07735e+02   -4.11018e+01    4.39063e-06


DD  step 75734999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       75735000   151470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46783e+03    2.40201e+04    1.62807e+04    1.41467e+03   -4.16349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23987e+03    1.40483e+05    4.72781e+05   -2.77518e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92704e+04   -2.87492e+06    5.64357e+05   -2.31056e+06    7.93632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.08499e+02    1.78804e+01    4.36028e-06


DD  step 75739999  vol min/aver 0.749  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       75740000   151480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30090e+03    2.39806e+04    1.66526e+04    1.48515e+03   -4.25888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36316e+03    1.41195e+05    4.72115e+05   -2.77392e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93972e+04   -2.87331e+06    5.66029e+05   -2.30728e+06    7.93693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.08310e+02    6.84129e+00    4.42473e-06


DD  step 75744999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       75745000   151490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30917e+03    2.41773e+04    1.67309e+04    1.44338e+03   -4.25437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28159e+03    1.40550e+05    4.75512e+05   -2.77482e+04   -3.53433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94572e+04   -2.87287e+06    5.65459e+05   -2.30741e+06    7.93767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.08445e+02    7.94771e+01    4.17009e-06


DD  step 75749999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       75750000   151500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56232e+03    2.37824e+04    1.63553e+04    1.44854e+03   -4.29375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22718e+03    1.40758e+05    4.72181e+05   -2.77071e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95749e+04   -2.87342e+06    5.63363e+05   -2.31006e+06    7.93832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08810e+02   -2.07829e+02   -5.27057e+01    4.43053e-06


DD  step 75754999  vol min/aver 0.741  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       75755000   151510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37323e+03    2.38281e+04    1.64412e+04    1.46201e+03   -4.24120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38880e+03    1.41167e+05    4.74292e+05   -2.77490e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94096e+04   -2.87317e+06    5.63589e+05   -2.30958e+06    7.93904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08934e+02   -2.08457e+02    9.60775e+01    4.46854e-06


DD  step 75759999  vol min/aver 0.742  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       75760000   151520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33679e+03    2.36888e+04    1.63953e+04    1.36450e+03   -4.17750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42243e+03    1.40921e+05    4.71634e+05   -2.76947e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93662e+04   -2.87278e+06    5.61621e+05   -2.31116e+06    7.93965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07855e+02   -2.07642e+02   -2.26673e+01    4.35980e-06


DD  step 75764999  vol min/aver 0.739  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       75765000   151530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61849e+03    2.37374e+04    1.66103e+04    1.46152e+03   -4.34993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24442e+03    1.40783e+05    4.74748e+05   -2.77148e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95806e+04   -2.87077e+06    5.64201e+05   -2.30657e+06    7.94035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09270e+02   -2.07943e+02    5.53900e+00    4.44159e-06


DD  step 75769999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       75770000   151540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46121e+03    2.45243e+04    1.64145e+04    1.47778e+03   -4.24387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28737e+03    1.41054e+05    4.74033e+05   -2.77300e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95720e+04   -2.87007e+06    5.64219e+05   -2.30585e+06    7.94107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09280e+02   -2.08171e+02    5.54957e+01    4.26278e-06


DD  step 75774999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       75775000   151550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31721e+03    2.38440e+04    1.65705e+04    1.46129e+03   -4.44680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29257e+03    1.41406e+05    4.71589e+05   -2.76798e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94638e+04   -2.87031e+06    5.64702e+05   -2.30561e+06    7.94165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.07420e+02   -4.25440e+01    4.51824e-06


DD  step 75779999  vol min/aver 0.740  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       75780000   151560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20702e+03    2.42949e+04    1.65574e+04    1.45911e+03   -4.27697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33606e+03    1.40833e+05    4.79608e+05   -2.77254e+04   -3.53890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94381e+04   -2.87317e+06    5.65595e+05   -2.30757e+06    7.94235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.08103e+02    1.60733e+02    4.49738e-06


DD  step 75784999  vol min/aver 0.747  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       75785000   151570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51186e+03    2.41005e+04    1.66084e+04    1.39339e+03   -4.25310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28456e+03    1.41153e+05    4.75535e+05   -2.77362e+04   -3.53330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96727e+04   -2.87103e+06    5.65570e+05   -2.30546e+06    7.94300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.08265e+02    1.00391e+02    4.56841e-06


DD  step 75789999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       75790000   151580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48867e+03    2.37583e+04    1.65590e+04    1.47692e+03   -4.21382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32262e+03    1.40975e+05    4.74167e+05   -2.77120e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94713e+04   -2.87230e+06    5.63844e+05   -2.30845e+06    7.94368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.07902e+02    4.11766e+01    4.45224e-06


DD  step 75794999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       75795000   151590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78175e+03    2.41218e+04    1.66386e+04    1.41814e+03   -4.34218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10509e+03    1.40689e+05    4.68017e+05   -2.76778e+04   -3.52002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94558e+04   -2.86581e+06    5.64348e+05   -2.30146e+06    7.94431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09350e+02   -2.07389e+02   -8.28629e+01    4.36344e-06


DD  step 75799999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       75800000   151600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69239e+03    2.44149e+04    1.66084e+04    1.48310e+03   -4.31734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28632e+03    1.40545e+05    4.72094e+05   -2.77286e+04   -3.52746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95833e+04   -2.86880e+06    5.64907e+05   -2.30389e+06    7.94504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.08151e+02   -4.53579e+01    4.39662e-06


DD  step 75804999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       75805000   151610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22471e+03    2.39659e+04    1.65537e+04    1.44873e+03   -4.37779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34474e+03    1.41303e+05    4.72084e+05   -2.77022e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96565e+04   -2.86952e+06    5.64377e+05   -2.30514e+06    7.94563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.07754e+02    2.58717e+00    4.40453e-06

Writing checkpoint, step 75809000 at Wed Sep 13 13:16:54 2023



DD  step 75809999  vol min/aver 0.745  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       75810000   151620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40576e+03    2.42070e+04    1.64778e+04    1.35204e+03   -4.30541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25559e+03    1.41435e+05    4.70153e+05   -2.76885e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96712e+04   -2.86833e+06    5.68132e+05   -2.30020e+06    7.94628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11424e+02   -2.07549e+02   -1.31284e+00    4.49890e-06


DD  step 75814999  vol min/aver 0.754  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       75815000   151630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55703e+03    2.41284e+04    1.65949e+04    1.42933e+03   -4.35678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23927e+03    1.40987e+05    4.73114e+05   -2.77743e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95085e+04   -2.87251e+06    5.64742e+05   -2.30777e+06    7.94701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.08837e+02    4.11481e+00    4.34128e-06


DD  step 75819999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       75820000   151640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55336e+03    2.38455e+04    1.65411e+04    1.40589e+03   -4.20856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42065e+03    1.41638e+05    4.73160e+05   -2.77129e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96299e+04   -2.87216e+06    5.64712e+05   -2.30744e+06    7.94766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09550e+02   -2.07916e+02    4.89064e+00    4.37812e-06


DD  step 75824999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       75825000   151650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65033e+03    2.38228e+04    1.67402e+04    1.46250e+03   -4.45143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25830e+03    1.41348e+05    4.71616e+05   -2.76637e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96634e+04   -2.86908e+06    5.66147e+05   -2.30294e+06    7.94827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.07179e+02   -6.13794e+01    4.58903e-06


DD  step 75829999  vol min/aver 0.741  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       75830000   151660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42166e+03    2.39728e+04    1.63933e+04    1.48895e+03   -4.23445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36517e+03    1.40966e+05    4.73262e+05   -2.77110e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95287e+04   -2.87227e+06    5.65258e+05   -2.30701e+06    7.94900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.07888e+02    1.92035e+01    4.37919e-06


DD  step 75834999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       75835000   151670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85269e+03    2.38847e+04    1.64649e+04    1.42894e+03   -4.40873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19309e+03    1.41602e+05    4.71611e+05   -2.77322e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94373e+04   -2.87004e+06    5.65655e+05   -2.30438e+06    7.94965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.08205e+02   -3.98237e+01    4.38376e-06


DD  step 75839999  vol min/aver 0.739  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       75840000   151680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33090e+03    2.41609e+04    1.65812e+04    1.51578e+03   -4.21053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25393e+03    1.41020e+05    4.71776e+05   -2.76949e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96085e+04   -2.87089e+06    5.63677e+05   -2.30722e+06    7.95033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08982e+02   -2.07646e+02   -4.58488e+01    4.31706e-06


DD  step 75844999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       75845000   151690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51845e+03    2.42123e+04    1.65011e+04    1.33714e+03   -4.25521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12875e+03    1.40995e+05    4.74684e+05   -2.77341e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93293e+04   -2.86858e+06    5.66552e+05   -2.30202e+06    7.95098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.08234e+02    7.13722e+01    4.32406e-06


DD  step 75849999  vol min/aver 0.748  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       75850000   151700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56982e+03    2.40150e+04    1.66077e+04    1.43166e+03   -4.30706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34575e+03    1.41375e+05    4.72834e+05   -2.76718e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93375e+04   -2.87006e+06    5.67323e+05   -2.30274e+06    7.95164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.07300e+02   -2.04369e+00    4.31806e-06


DD  step 75854999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       75855000   151710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55996e+03    2.38653e+04    1.65330e+04    1.37793e+03   -4.34480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40305e+03    1.41474e+05    4.69707e+05   -2.76524e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97123e+04   -2.86942e+06    5.66400e+05   -2.30302e+06    7.95228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.07010e+02   -8.85058e+01    4.39675e-06


DD  step 75859999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       75860000   151720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40971e+03    2.40724e+04    1.63926e+04    1.40487e+03   -4.16915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16172e+03    1.41121e+05    4.70646e+05   -2.77014e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93544e+04   -2.86979e+06    5.64804e+05   -2.30499e+06    7.95295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.07744e+02   -1.98489e+01    4.52795e-06


DD  step 75864999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       75865000   151730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43619e+03    2.42400e+04    1.66180e+04    1.43644e+03   -4.21782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28729e+03    1.40918e+05    4.71191e+05   -2.77263e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94429e+04   -2.86977e+06    5.64907e+05   -2.30487e+06    7.95365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.08116e+02    1.65733e+01    4.39500e-06


DD  step 75869999  vol min/aver 0.730  load imb.: force  1.8%  pme mesh/force 0.565
           Step           Time
       75870000   151740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45216e+03    2.40964e+04    1.68787e+04    1.45449e+03   -4.39150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31606e+03    1.41326e+05    4.73385e+05   -2.77159e+04   -3.53207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95709e+04   -2.87170e+06    5.64368e+05   -2.30733e+06    7.95433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.07961e+02    1.98697e+01    4.38376e-06


DD  step 75874999  vol min/aver 0.708  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       75875000   151750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45041e+03    2.33535e+04    1.63287e+04    1.35557e+03   -4.21067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30524e+03    1.41330e+05    4.73799e+05   -2.76981e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95219e+04   -2.87115e+06    5.63973e+05   -2.30718e+06    7.95493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.07694e+02   -1.69306e+01    4.42740e-06


DD  step 75879999  vol min/aver 0.732  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       75880000   151760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63937e+03    2.37536e+04    1.65810e+04    1.45458e+03   -4.34345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32724e+03    1.40988e+05    4.75426e+05   -2.77361e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94879e+04   -2.86930e+06    5.65519e+05   -2.30378e+06    7.95561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08264e+02    7.60496e+01    4.40151e-06


DD  step 75884999  vol min/aver 0.749  load imb.: force  1.9%  pme mesh/force 0.574
           Step           Time
       75885000   151770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75652e+03    2.42268e+04    1.65224e+04    1.34111e+03   -4.24138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26314e+03    1.40762e+05    4.69726e+05   -2.76586e+04   -3.52461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96900e+04   -2.86822e+06    5.61964e+05   -2.30626e+06    7.95630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08043e+02   -2.07103e+02   -8.44312e+01    4.39321e-06


DD  step 75889999  vol min/aver 0.739  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       75890000   151780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49394e+03    2.38645e+04    1.64495e+04    1.47359e+03   -4.35135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36658e+03    1.41164e+05    4.70752e+05   -2.77136e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94852e+04   -2.87072e+06    5.66104e+05   -2.30461e+06    7.95693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.07925e+02   -5.27952e+01    4.45986e-06


DD  step 75894999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       75895000   151790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69351e+03    2.41971e+04    1.67230e+04    1.35936e+03   -4.30958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28495e+03    1.40707e+05    4.70755e+05   -2.76766e+04   -3.52549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.86819e+06    5.67107e+05   -2.30108e+06    7.95760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.07372e+02   -7.77390e+01    4.58793e-06


DD  step 75899999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       75900000   151800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15306e+03    2.41476e+04    1.66289e+04    1.45025e+03   -4.23723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26204e+03    1.41423e+05    4.72618e+05   -2.76436e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96379e+04   -2.87110e+06    5.64962e+05   -2.30614e+06    7.95828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.06878e+02   -1.23123e+01    4.28484e-06


DD  step 75904999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       75905000   151810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74955e+03    2.38061e+04    1.67739e+04    1.48955e+03   -4.36132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29623e+03    1.40512e+05    4.74292e+05   -2.77617e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94631e+04   -2.87243e+06    5.65267e+05   -2.30716e+06    7.95895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.08648e+02    3.71512e+01    4.37918e-06


DD  step 75909999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       75910000   151820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58204e+03    2.38139e+04    1.65210e+04    1.42451e+03   -4.17683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42874e+03    1.41258e+05    4.71458e+05   -2.77528e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96218e+04   -2.86842e+06    5.65440e+05   -2.30298e+06    7.95958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.08513e+02    2.60858e+01    4.43725e-06


DD  step 75914999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       75915000   151830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49289e+03    2.40439e+04    1.64724e+04    1.45843e+03   -4.14109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27531e+03    1.41327e+05    4.73064e+05   -2.77216e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95485e+04   -2.87143e+06    5.65328e+05   -2.30610e+06    7.96029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.08046e+02    3.24706e+01    4.41673e-06


DD  step 75919999  vol min/aver 0.754  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       75920000   151840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42559e+03    2.39321e+04    1.63158e+04    1.43599e+03   -4.29824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23160e+03    1.41663e+05    4.73546e+05   -2.77709e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94635e+04   -2.87336e+06    5.65365e+05   -2.30800e+06    7.96096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.08785e+02    8.82552e+00    4.41267e-06


DD  step 75924999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       75925000   151850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86746e+03    2.40692e+04    1.65432e+04    1.42882e+03   -4.25874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19417e+03    1.41019e+05    4.70171e+05   -2.76949e+04   -3.52608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94469e+04   -2.86930e+06    5.65370e+05   -2.30393e+06    7.96165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.07645e+02   -8.55924e+01    4.35702e-06


DD  step 75929999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       75930000   151860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40709e+03    2.41752e+04    1.63971e+04    1.44182e+03   -4.35915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26707e+03    1.41022e+05    4.70962e+05   -2.76735e+04   -3.52819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94757e+04   -2.87108e+06    5.67211e+05   -2.30387e+06    7.96225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.07325e+02   -5.97379e+01    4.29389e-06


DD  step 75934999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       75935000   151870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44913e+03    2.40222e+04    1.66622e+04    1.41271e+03   -4.30536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29518e+03    1.41415e+05    4.76060e+05   -2.77422e+04   -3.53521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87250e+06    5.65548e+05   -2.30695e+06    7.96300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08355e+02    7.16351e+01    4.29280e-06

Writing checkpoint, step 75939050 at Wed Sep 13 13:31:54 2023



DD  step 75939999  vol min/aver 0.741  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       75940000   151880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57589e+03    2.39749e+04    1.65380e+04    1.38500e+03   -4.30301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28962e+03    1.41079e+05    4.74913e+05   -2.77152e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95128e+04   -2.87099e+06    5.63889e+05   -2.30710e+06    7.96367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09098e+02   -2.07950e+02    5.41853e+01    4.47643e-06


DD  step 75944999  vol min/aver 0.742  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       75945000   151890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76554e+03    2.40443e+04    1.64942e+04    1.43042e+03   -4.22817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10194e+03    1.41137e+05    4.74160e+05   -2.76952e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96432e+04   -2.86980e+06    5.65742e+05   -2.30405e+06    7.96432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.07650e+02    3.93461e+01    4.27271e-06


DD  step 75949999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       75950000   151900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80311e+03    2.38734e+04    1.64556e+04    1.37917e+03   -4.20765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22353e+03    1.41159e+05    4.70848e+05   -2.76989e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94492e+04   -2.86804e+06    5.65061e+05   -2.30297e+06    7.96499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.07705e+02   -4.37365e+01    4.46325e-06


DD  step 75954999  vol min/aver 0.674  load imb.: force  8.0%  pme mesh/force 0.569
           Step           Time
       75955000   151910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28954e+03    2.38304e+04    1.63452e+04    1.44446e+03   -4.04846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28098e+03    1.40890e+05    4.74979e+05   -2.77487e+04   -3.53409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94349e+04   -2.87339e+06    5.63164e+05   -2.31023e+06    7.96567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08701e+02   -2.08452e+02    4.29189e+01    4.53232e-06


DD  step 75959999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       75960000   151920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17905e+03    2.45777e+04    1.65080e+04    1.47085e+03   -4.29573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18552e+03    1.41022e+05    4.70034e+05   -2.77353e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94985e+04   -2.87255e+06    5.66006e+05   -2.30655e+06    7.96631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.08251e+02   -9.36932e+01    4.38035e-06


DD  step 75964999  vol min/aver 0.739  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       75965000   151930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23461e+03    2.41013e+04    1.66523e+04    1.43689e+03   -4.30441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38439e+03    1.40450e+05    4.74929e+05   -2.76961e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94728e+04   -2.87327e+06    5.66677e+05   -2.30659e+06    7.96699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.07664e+02    6.20324e+01    4.44394e-06


DD  step 75969999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       75970000   151940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42832e+03    2.38086e+04    1.65179e+04    1.46550e+03   -4.25953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35384e+03    1.41082e+05    4.75170e+05   -2.77347e+04   -3.53400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95122e+04   -2.87266e+06    5.65960e+05   -2.30670e+06    7.96765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.08243e+02    2.02332e+01    4.32690e-06


DD  step 75974999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       75975000   151950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65897e+03    2.39863e+04    1.65915e+04    1.46718e+03   -4.27314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38671e+03    1.40935e+05    4.74582e+05   -2.77443e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95347e+04   -2.86808e+06    5.66403e+05   -2.30167e+06    7.96830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.08386e+02    1.34834e+02    4.29662e-06


DD  step 75979999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       75980000   151960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61882e+03    2.38078e+04    1.64257e+04    1.36673e+03   -4.30605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45256e+03    1.41028e+05    4.67509e+05   -2.76850e+04   -3.52224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95858e+04   -2.86844e+06    5.66817e+05   -2.30162e+06    7.96894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.07497e+02   -1.13676e+02    4.53381e-06


DD  step 75984999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       75985000   151970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49642e+03    2.39529e+04    1.66974e+04    1.47645e+03   -4.25679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35595e+03    1.41392e+05    4.70071e+05   -2.76666e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93339e+04   -2.86927e+06    5.66317e+05   -2.30295e+06    7.96964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.07222e+02   -4.62434e+01    4.31150e-06


DD  step 75989999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       75990000   151980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71262e+03    2.38471e+04    1.65392e+04    1.39553e+03   -4.33679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25572e+03    1.41099e+05    4.70871e+05   -2.77130e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93196e+04   -2.87076e+06    5.66870e+05   -2.30389e+06    7.97028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.07917e+02   -7.83723e+01    4.43634e-06


DD  step 75994999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       75995000   151990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54427e+03    2.40930e+04    1.67465e+04    1.49734e+03   -4.27820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29084e+03    1.41155e+05    4.71884e+05   -2.76867e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97120e+04   -2.86803e+06    5.68087e+05   -2.29994e+06    7.97092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11400e+02   -2.07523e+02   -4.22098e+01    4.35022e-06


DD  step 75999999  vol min/aver 0.746  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       76000000   152000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64218e+03    2.40989e+04    1.65334e+04    1.42161e+03   -4.30948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20450e+03    1.40683e+05    4.72167e+05   -2.77365e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95119e+04   -2.87217e+06    5.65360e+05   -2.30681e+06    7.97161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.08270e+02   -3.88945e+01    4.38342e-06


DD  step 76004999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       76005000   152010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65918e+03    2.38768e+04    1.69362e+04    1.45125e+03   -4.25819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28212e+03    1.40399e+05    4.71122e+05   -2.77340e+04   -3.52535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96042e+04   -2.86802e+06    5.65751e+05   -2.30227e+06    7.97233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.08232e+02   -2.54953e+01    4.46165e-06


DD  step 76009999  vol min/aver 0.745  load imb.: force  3.8%  pme mesh/force 0.571
           Step           Time
       76010000   152020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28460e+03    2.42740e+04    1.67164e+04    1.45356e+03   -4.27973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29584e+03    1.40654e+05    4.75196e+05   -2.77089e+04   -3.53321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93741e+04   -2.87195e+06    5.66690e+05   -2.30526e+06    7.97297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.07856e+02    5.64606e+01    4.38195e-06


DD  step 76014999  vol min/aver 0.750  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       76015000   152030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90572e+03    2.39770e+04    1.68042e+04    1.35042e+03   -4.16914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24729e+03    1.40364e+05    4.69973e+05   -2.76993e+04   -3.52468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96613e+04   -2.86827e+06    5.64672e+05   -2.30360e+06    7.97367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.07712e+02   -8.93019e+01    4.37953e-06


DD  step 76019999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       76020000   152040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62111e+03    2.40482e+04    1.65391e+04    1.49427e+03   -4.22994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24889e+03    1.40347e+05    4.71531e+05   -2.77052e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95691e+04   -2.87057e+06    5.65483e+05   -2.30508e+06    7.97429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.07800e+02   -4.20440e+01    4.41289e-06


DD  step 76024999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       76025000   152050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42286e+03    2.40710e+04    1.64914e+04    1.38464e+03   -4.36702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31379e+03    1.41108e+05    4.72366e+05   -2.76480e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96587e+04   -2.86976e+06    5.66350e+05   -2.30341e+06    7.97496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.06945e+02   -1.93968e+01    4.40918e-06


DD  step 76029999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       76030000   152060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13666e+03    2.38236e+04    1.63702e+04    1.43108e+03   -4.09772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33261e+03    1.40820e+05    4.76298e+05   -2.77575e+04   -3.53631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94327e+04   -2.87452e+06    5.65236e+05   -2.30928e+06    7.97566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.08584e+02    1.11032e+02    4.41350e-06


DD  step 76034999  vol min/aver 0.707  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       76035000   152070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40567e+03    2.36868e+04    1.66176e+04    1.31122e+03   -4.16148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36963e+03    1.40973e+05    4.74491e+05   -2.77133e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93495e+04   -2.87383e+06    5.65551e+05   -2.30828e+06    7.97635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07921e+02    3.26892e+01    4.23519e-06


DD  step 76039999  vol min/aver 0.719  load imb.: force  1.9%  pme mesh/force 0.569
           Step           Time
       76040000   152080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23124e+03    2.43074e+04    1.66627e+04    1.43810e+03   -4.37817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32695e+03    1.40856e+05    4.73235e+05   -2.77084e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94556e+04   -2.86882e+06    5.64936e+05   -2.30389e+06    7.97700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.07848e+02    2.30723e+01    4.33734e-06


DD  step 76044999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       76045000   152090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76088e+03    2.40104e+04    1.64522e+04    1.41115e+03   -4.27446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27567e+03    1.40910e+05    4.76526e+05   -2.77177e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95819e+04   -2.87047e+06    5.67239e+05   -2.30324e+06    7.97768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.07988e+02    1.04631e+02    4.39264e-06


DD  step 76049999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       76050000   152100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69081e+03    2.41364e+04    1.63744e+04    1.41275e+03   -4.16517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36112e+03    1.40490e+05    4.71206e+05   -2.76416e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94753e+04   -2.86920e+06    5.67223e+05   -2.30198e+06    7.97829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.06849e+02   -1.01480e+02    4.45446e-06


DD  step 76054999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       76055000   152110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48773e+03    2.40385e+04    1.66012e+04    1.47387e+03   -4.22871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38750e+03    1.40423e+05    4.73862e+05   -2.76907e+04   -3.52645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.86664e+06    5.68398e+05   -2.29824e+06    7.97894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11570e+02   -2.07583e+02    7.72533e+01    4.31695e-06


DD  step 76059999  vol min/aver 0.713  load imb.: force  1.6%  pme mesh/force 0.555
           Step           Time
       76060000   152120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73512e+03    2.37285e+04    1.64503e+04    1.37381e+03   -4.15592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27992e+03    1.40743e+05    4.71465e+05   -2.76912e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.86817e+06    5.67237e+05   -2.30093e+06    7.97959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10934e+02   -2.07590e+02   -4.62799e-02    4.39604e-06


DD  step 76064999  vol min/aver 0.717  load imb.: force  4.2%  pme mesh/force 0.577
           Step           Time
       76065000   152130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39597e+03    2.41883e+04    1.65733e+04    1.45298e+03   -4.23277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40098e+03    1.40411e+05    4.71947e+05   -2.76928e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94821e+04   -2.86964e+06    5.66867e+05   -2.30278e+06    7.98026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.07615e+02    3.59069e+01    4.32372e-06

Writing checkpoint, step 76069150 at Wed Sep 13 13:46:54 2023



DD  step 76069999  vol min/aver 0.733  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       76070000   152140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28754e+03    2.41783e+04    1.66059e+04    1.52624e+03   -4.19006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38080e+03    1.41075e+05    4.73087e+05   -2.76666e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93718e+04   -2.87164e+06    5.65652e+05   -2.30598e+06    7.98097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.07223e+02    6.95016e+00    4.47405e-06


DD  step 76074999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       76075000   152150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43727e+03    2.41561e+04    1.65625e+04    1.37358e+03   -4.19316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19969e+03    1.40547e+05    4.75519e+05   -2.76812e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94237e+04   -2.86942e+06    5.65202e+05   -2.30421e+06    7.98164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.07441e+02    5.63347e+01    4.57757e-06


DD  step 76079999  vol min/aver 0.745  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       76080000   152160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24328e+03    2.42621e+04    1.65557e+04    1.37958e+03   -4.27216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22129e+03    1.40810e+05    4.71207e+05   -2.76817e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93945e+04   -2.87150e+06    5.66487e+05   -2.30501e+06    7.98228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.07448e+02   -4.43971e+01    4.24466e-06


DD  step 76084999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       76085000   152170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36410e+03    2.40680e+04    1.66518e+04    1.52079e+03   -4.27605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24304e+03    1.40408e+05    4.74559e+05   -2.77515e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92837e+04   -2.87216e+06    5.65679e+05   -2.30648e+06    7.98292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.08495e+02    4.71059e+01    4.29943e-06


DD  step 76089999  vol min/aver 0.742  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       76090000   152180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27369e+03    2.39885e+04    1.65154e+04    1.41538e+03   -4.15910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37636e+03    1.40749e+05    4.69611e+05   -2.77160e+04   -3.52439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94442e+04   -2.86889e+06    5.67166e+05   -2.30172e+06    7.98360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.07961e+02   -2.45908e+01    4.45907e-06


DD  step 76094999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       76095000   152190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60867e+03    2.41206e+04    1.66424e+04    1.41708e+03   -4.36230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21783e+03    1.40069e+05    4.73665e+05   -2.76812e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96644e+04   -2.87251e+06    5.66266e+05   -2.30625e+06    7.98427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.07440e+02   -4.37601e+00    4.33860e-06


DD  step 76099999  vol min/aver 0.734  load imb.: force  1.8%  pme mesh/force 0.553
           Step           Time
       76100000   152200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51007e+03    2.46698e+04    1.66252e+04    1.48339e+03   -4.41659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46090e+03    1.40967e+05    4.69284e+05   -2.77028e+04   -3.52466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93692e+04   -2.86841e+06    5.68314e+05   -2.30009e+06    7.98497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11524e+02   -2.07764e+02   -4.82564e+01    4.38133e-06


DD  step 76104999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       76105000   152210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43498e+03    2.41906e+04    1.66589e+04    1.40463e+03   -4.28921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28067e+03    1.40712e+05    4.71429e+05   -2.77069e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93968e+04   -2.87079e+06    5.65253e+05   -2.30554e+06    7.98560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.07826e+02   -1.08068e+01    4.38721e-06


DD  step 76109999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       76110000   152220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51758e+03    2.40194e+04    1.66591e+04    1.51956e+03   -4.32929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31146e+03    1.40288e+05    4.71423e+05   -2.76518e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96620e+04   -2.87201e+06    5.64812e+05   -2.30720e+06    7.98627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.07000e+02   -6.31391e+01    4.36609e-06


DD  step 76114999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       76115000   152230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49145e+03    2.41966e+04    1.65442e+04    1.44397e+03   -4.27100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18555e+03    1.40268e+05    4.70156e+05   -2.77004e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94980e+04   -2.87171e+06    5.64218e+05   -2.30749e+06    7.98694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.07728e+02   -7.48759e+01    4.33408e-06


DD  step 76119999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       76120000   152240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74590e+03    2.36171e+04    1.65030e+04    1.51646e+03   -4.26071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31124e+03    1.40567e+05    4.71649e+05   -2.76824e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96639e+04   -2.86887e+06    5.65894e+05   -2.30298e+06    7.98757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.07458e+02   -2.85697e+01    4.35156e-06


DD  step 76124999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       76125000   152250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70782e+03    2.43568e+04    1.66115e+04    1.52058e+03   -4.10381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22093e+03    1.39798e+05    4.70572e+05   -2.77037e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93277e+04   -2.87219e+06    5.65726e+05   -2.30646e+06    7.98826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.07778e+02   -1.29105e+02    4.42220e-06


DD  step 76129999  vol min/aver 0.715  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       76130000   152260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59615e+03    2.45095e+04    1.62857e+04    1.41048e+03   -4.14888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37356e+03    1.40503e+05    4.72311e+05   -2.76363e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95043e+04   -2.87038e+06    5.67548e+05   -2.30283e+06    7.98898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.06769e+02   -5.55374e+00    4.32634e-06


DD  step 76134999  vol min/aver 0.735  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       76135000   152270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41457e+03    2.37121e+04    1.65301e+04    1.51309e+03   -4.23044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26777e+03    1.40276e+05    4.72121e+05   -2.77406e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95298e+04   -2.87212e+06    5.65281e+05   -2.30684e+06    7.98961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.08331e+02    1.12771e+01    4.48885e-06


DD  step 76139999  vol min/aver 0.748  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       76140000   152280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31703e+03    2.39920e+04    1.65393e+04    1.45597e+03   -4.30411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41727e+03    1.40842e+05    4.72228e+05   -2.76971e+04   -3.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94380e+04   -2.86734e+06    5.64249e+05   -2.30309e+06    7.99027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09296e+02   -2.07678e+02    4.63756e+01    4.43193e-06


DD  step 76144999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       76145000   152290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18590e+03    2.37105e+04    1.64986e+04    1.38624e+03   -4.25863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38614e+03    1.41001e+05    4.73708e+05   -2.77240e+04   -3.53377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92677e+04   -2.87461e+06    5.64899e+05   -2.30971e+06    7.99093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.08082e+02    3.00655e+01    4.39954e-06


DD  step 76149999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       76150000   152300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68414e+03    2.36985e+04    1.66702e+04    1.44831e+03   -4.17986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20903e+03    1.41090e+05    4.74777e+05   -2.77104e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94525e+04   -2.87009e+06    5.67120e+05   -2.30297e+06    7.99158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10869e+02   -2.07877e+02    1.84759e+01    4.44718e-06


DD  step 76154999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       76155000   152310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45102e+03    2.36553e+04    1.63873e+04    1.46950e+03   -4.25969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24166e+03    1.40950e+05    4.72424e+05   -2.77127e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93670e+04   -2.87188e+06    5.62728e+05   -2.30915e+06    7.99230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08462e+02   -2.07912e+02   -2.77541e+01    4.37974e-06


DD  step 76159999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       76160000   152320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33390e+03    2.38200e+04    1.65996e+04    1.35380e+03   -4.30636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18435e+03    1.40750e+05    4.70789e+05   -2.76586e+04   -3.52472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96082e+04   -2.86825e+06    5.63938e+05   -2.30431e+06    7.99293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09126e+02   -2.07103e+02   -5.65776e+01    4.51332e-06


DD  step 76164999  vol min/aver 0.692  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       76165000   152330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74434e+03    2.42202e+04    1.65519e+04    1.38328e+03   -4.20636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24920e+03    1.40476e+05    4.70440e+05   -2.77038e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95258e+04   -2.87022e+06    5.65444e+05   -2.30478e+06    7.99366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07779e+02   -3.41070e+01    4.27320e-06


DD  step 76169999  vol min/aver 0.717  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       76170000   152340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58433e+03    2.40882e+04    1.63131e+04    1.37356e+03   -4.16481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33009e+03    1.40778e+05    4.74278e+05   -2.77143e+04   -3.53295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94701e+04   -2.87261e+06    5.65678e+05   -2.30693e+06    7.99429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.07937e+02    5.97556e+01    4.50562e-06


DD  step 76174999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       76175000   152350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32292e+03    2.42206e+04    1.64730e+04    1.43051e+03   -4.26646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32998e+03    1.40902e+05    4.72715e+05   -2.77270e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94794e+04   -2.87037e+06    5.64216e+05   -2.30616e+06    7.99494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.08126e+02    4.82776e+01    4.43458e-06


DD  step 76179999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       76180000   152360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45501e+03    2.45070e+04    1.65298e+04    1.47270e+03   -4.30297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16392e+03    1.40198e+05    4.71809e+05   -2.76934e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93382e+04   -2.87044e+06    5.65117e+05   -2.30532e+06    7.99561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07623e+02   -1.91838e+01    4.32467e-06


DD  step 76184999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       76185000   152370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61278e+03    2.36476e+04    1.62427e+04    1.47112e+03   -4.34057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30158e+03    1.41373e+05    4.71040e+05   -2.76947e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94928e+04   -2.87181e+06    5.67325e+05   -2.30449e+06    7.99629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10982e+02   -2.07643e+02   -6.88801e+01    4.35358e-06


DD  step 76189999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       76190000   152380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86552e+03    2.40349e+04    1.64833e+04    1.36184e+03   -4.45262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17014e+03    1.40845e+05    4.70439e+05   -2.77228e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95529e+04   -2.87047e+06    5.65976e+05   -2.30449e+06    7.99696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.08063e+02   -5.85577e+01    4.43146e-06


DD  step 76194999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       76195000   152390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57980e+03    2.40906e+04    1.65404e+04    1.47693e+03   -4.30929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20775e+03    1.40620e+05    4.73651e+05   -2.77516e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96173e+04   -2.87013e+06    5.67338e+05   -2.30279e+06    7.99760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10989e+02   -2.08496e+02    2.05289e+01    4.32204e-06

Writing checkpoint, step 76199200 at Wed Sep 13 14:01:54 2023



DD  step 76199999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       76200000   152400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49838e+03    2.35677e+04    1.67889e+04    1.47056e+03   -4.30352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25579e+03    1.40820e+05    4.68670e+05   -2.76980e+04   -3.52636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95306e+04   -2.87176e+06    5.66129e+05   -2.30563e+06    7.99821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.07693e+02   -9.72280e+01    4.41399e-06


DD  step 76204999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       76205000   152410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44356e+03    2.39296e+04    1.62934e+04    1.38074e+03   -4.16676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29779e+03    1.40913e+05    4.76389e+05   -2.77182e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96919e+04   -2.87169e+06    5.66519e+05   -2.30517e+06    7.99888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.07995e+02    8.05983e+01    4.36968e-06


DD  step 76209999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       76210000   152420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53914e+03    2.38764e+04    1.65044e+04    1.42426e+03   -4.18806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26249e+03    1.41082e+05    4.71501e+05   -2.76707e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95396e+04   -2.87005e+06    5.65676e+05   -2.30438e+06    7.99962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.07283e+02   -6.02864e+01    4.37935e-06


DD  step 76214999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       76215000   152430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34797e+03    2.46260e+04    1.65514e+04    1.47845e+03   -4.31451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25555e+03    1.40791e+05    4.73239e+05   -2.76836e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93089e+04   -2.86952e+06    5.66483e+05   -2.30304e+06    8.00030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.07477e+02   -1.38551e+01    4.40784e-06


DD  step 76219999  vol min/aver 0.742  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       76220000   152440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54873e+03    2.43921e+04    1.65348e+04    1.46105e+03   -4.20891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06125e+03    1.40183e+05    4.72265e+05   -2.77230e+04   -3.52691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95677e+04   -2.86883e+06    5.65885e+05   -2.30294e+06    8.00092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.08067e+02    2.09530e+01    4.43690e-06


DD  step 76224999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       76225000   152450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50306e+03    2.40495e+04    1.64357e+04    1.43248e+03   -4.20014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31343e+03    1.39930e+05    4.69288e+05   -2.77244e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93981e+04   -2.87201e+06    5.64408e+05   -2.30760e+06    8.00159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.08088e+02   -8.38427e+01    4.32884e-06


DD  step 76229999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       76230000   152460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80058e+03    2.41427e+04    1.66354e+04    1.46917e+03   -4.36560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26980e+03    1.40302e+05    4.73997e+05   -2.76501e+04   -3.53235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94858e+04   -2.87226e+06    5.68128e+05   -2.30413e+06    8.00226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.06975e+02   -4.88235e+01    4.20470e-06


DD  step 76234999  vol min/aver 0.741  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       76235000   152470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48531e+03    2.37676e+04    1.67556e+04    1.45756e+03   -4.23095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47133e+03    1.41212e+05    4.71605e+05   -2.77636e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91884e+04   -2.87158e+06    5.64835e+05   -2.30675e+06    8.00290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.08676e+02    5.02693e+01    4.39294e-06


DD  step 76239999  vol min/aver 0.746  load imb.: force  1.5%  pme mesh/force 0.560
           Step           Time
       76240000   152480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44775e+03    2.40094e+04    1.65420e+04    1.33771e+03   -4.18658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30901e+03    1.41115e+05    4.73268e+05   -2.76963e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93690e+04   -2.87062e+06    5.64935e+05   -2.30568e+06    8.00359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.07667e+02   -2.63501e+01    4.31074e-06


DD  step 76244999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       76245000   152490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54272e+03    2.40170e+04    1.64541e+04    1.38764e+03   -4.28991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30842e+03    1.40874e+05    4.72039e+05   -2.77625e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94465e+04   -2.87274e+06    5.65520e+05   -2.30722e+06    8.00425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08660e+02   -1.75961e+01    4.34956e-06


DD  step 76249999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       76250000   152500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45808e+03    2.42743e+04    1.66478e+04    1.45609e+03   -4.23571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27216e+03    1.41030e+05    4.69892e+05   -2.76829e+04   -3.52372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95835e+04   -2.86702e+06    5.66387e+05   -2.30063e+06    8.00489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.07465e+02   -7.38217e+01    4.44750e-06


DD  step 76254999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       76255000   152510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59209e+03    2.40624e+04    1.66058e+04    1.44529e+03   -4.27033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29788e+03    1.40941e+05    4.73164e+05   -2.77788e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94471e+04   -2.86999e+06    5.62840e+05   -2.30715e+06    8.00562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08524e+02   -2.08904e+02    1.82458e+01    4.33240e-06


DD  step 76259999  vol min/aver 0.725  load imb.: force  4.5%  pme mesh/force 0.585
           Step           Time
       76260000   152520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06316e+03    2.45817e+04    1.65620e+04    1.44199e+03   -4.23410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32801e+03    1.41254e+05    4.73744e+05   -2.77422e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94391e+04   -2.87045e+06    5.65636e+05   -2.30482e+06    8.00624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.08355e+02    9.59774e+01    4.43253e-06


DD  step 76264999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       76265000   152530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16136e+03    2.39977e+04    1.65183e+04    1.51737e+03   -4.36518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32530e+03    1.41348e+05    4.75155e+05   -2.77491e+04   -3.53311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94651e+04   -2.87173e+06    5.65014e+05   -2.30672e+06    8.00694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.08458e+02    1.06441e+02    4.48275e-06


DD  step 76269999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       76270000   152540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48142e+03    2.37033e+04    1.68541e+04    1.42482e+03   -4.39435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26424e+03    1.41044e+05    4.70233e+05   -2.77470e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94706e+04   -2.87222e+06    5.67376e+05   -2.30484e+06    8.00754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11010e+02   -2.08427e+02   -4.33712e+01    4.37837e-06


DD  step 76274999  vol min/aver 0.745  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       76275000   152550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55352e+03    2.41807e+04    1.66684e+04    1.43424e+03   -4.18295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23132e+03    1.40895e+05    4.73034e+05   -2.76788e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95167e+04   -2.86922e+06    5.64436e+05   -2.30479e+06    8.00828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.07404e+02   -8.13086e+00    4.40070e-06


DD  step 76279999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       76280000   152560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54527e+03    2.34417e+04    1.66695e+04    1.41665e+03   -4.30988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11414e+03    1.40953e+05    4.74241e+05   -2.77633e+04   -3.53427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94758e+04   -2.87449e+06    5.64409e+05   -2.31008e+06    8.00891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.08672e+02    1.87091e+01    4.29201e-06


DD  step 76284999  vol min/aver 0.725  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       76285000   152570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46557e+03    2.38641e+04    1.66262e+04    1.54250e+03   -4.16040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30292e+03    1.40907e+05    4.70311e+05   -2.77458e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94886e+04   -2.86903e+06    5.67444e+05   -2.30158e+06    8.00954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11047e+02   -2.08409e+02    2.56196e+01    4.33770e-06


DD  step 76289999  vol min/aver 0.747  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       76290000   152580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55786e+03    2.41778e+04    1.66288e+04    1.40875e+03   -4.28558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29614e+03    1.41185e+05    4.72408e+05   -2.77345e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93909e+04   -2.87151e+06    5.65535e+05   -2.30598e+06    8.01021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.08240e+02   -5.97496e+00    4.38891e-06


DD  step 76294999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       76295000   152590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64905e+03    2.39951e+04    1.66336e+04    1.44543e+03   -4.25140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19168e+03    1.41223e+05    4.71930e+05   -2.76757e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94836e+04   -2.86846e+06    5.63971e+05   -2.30449e+06    8.01090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.07358e+02   -5.82695e+01    4.34731e-06


DD  step 76299999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       76300000   152600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71735e+03    2.39885e+04    1.64972e+04    1.47105e+03   -4.21380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23889e+03    1.41017e+05    4.71010e+05   -2.77187e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93064e+04   -2.87040e+06    5.65571e+05   -2.30483e+06    8.01154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.08002e+02   -3.42919e+01    4.30015e-06


DD  step 76304999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       76305000   152610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43392e+03    2.38907e+04    1.63896e+04    1.37672e+03   -4.11503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40104e+03    1.41296e+05    4.72280e+05   -2.76968e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.86808e+06    5.66936e+05   -2.30115e+06    8.01220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10769e+02   -2.07675e+02    5.01029e+01    4.37409e-06


DD  step 76309999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       76310000   152620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58568e+03    2.36249e+04    1.63370e+04    1.34850e+03   -4.21428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44983e+03    1.40904e+05    4.74232e+05   -2.76496e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95229e+04   -2.86996e+06    5.64882e+05   -2.30508e+06    8.01285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.06968e+02    6.85693e+01    4.41753e-06


DD  step 76314999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       76315000   152630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42624e+03    2.46683e+04    1.65407e+04    1.45135e+03   -4.24807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26133e+03    1.40705e+05    4.75140e+05   -2.77605e+04   -3.53483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92128e+04   -2.87343e+06    5.66886e+05   -2.30655e+06    8.01363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10742e+02   -2.08630e+02    5.76425e+01    4.40379e-06


DD  step 76319999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       76320000   152640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34192e+03    2.40365e+04    1.66029e+04    1.46224e+03   -4.32312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26874e+03    1.41295e+05    4.70677e+05   -2.76944e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94679e+04   -2.87312e+06    5.66309e+05   -2.30682e+06    8.01424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.07638e+02   -7.66720e+01    4.28904e-06


DD  step 76324999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       76325000   152650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57594e+03    2.43112e+04    1.66578e+04    1.41480e+03   -4.34072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20276e+03    1.40600e+05    4.73363e+05   -2.76530e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95658e+04   -2.87180e+06    5.68137e+05   -2.30366e+06    8.01489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11427e+02   -2.07018e+02   -1.91896e+01    4.51940e-06

Writing checkpoint, step 76329250 at Wed Sep 13 14:16:54 2023



DD  step 76329999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       76330000   152660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46204e+03    2.42349e+04    1.65403e+04    1.40802e+03   -4.38064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18241e+03    1.40817e+05    4.69653e+05   -2.76770e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97941e+04   -2.86935e+06    5.66404e+05   -2.30294e+06    8.01561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.07377e+02   -6.01792e+01    4.37387e-06


DD  step 76334999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       76335000   152670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12187e+03    2.40209e+04    1.64607e+04    1.45917e+03   -4.41328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27299e+03    1.40951e+05    4.71657e+05   -2.76753e+04   -3.52512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97225e+04   -2.86654e+06    5.67651e+05   -2.29889e+06    8.01628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11161e+02   -2.07352e+02    7.24141e+00    4.48615e-06


DD  step 76339999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       76340000   152680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59350e+03    2.42173e+04    1.64416e+04    1.41416e+03   -4.24361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26521e+03    1.40818e+05    4.75310e+05   -2.77238e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96738e+04   -2.86947e+06    5.66739e+05   -2.30273e+06    8.01694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.08079e+02    8.79582e+01    4.38533e-06


DD  step 76344999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       76345000   152690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66135e+03    2.39486e+04    1.64728e+04    1.41407e+03   -4.24376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38380e+03    1.40969e+05    4.72538e+05   -2.77543e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95482e+04   -2.87160e+06    5.64899e+05   -2.30670e+06    8.01757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.08536e+02    2.07478e+01    4.25181e-06


DD  step 76349999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       76350000   152700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44702e+03    2.42066e+04    1.66755e+04    1.52322e+03   -4.27448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47582e+03    1.40509e+05    4.71254e+05   -2.76918e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93923e+04   -2.86940e+06    5.63917e+05   -2.30548e+06    8.01820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.07600e+02    3.11323e+01    4.42446e-06


DD  step 76354999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       76355000   152710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62772e+03    2.40437e+04    1.65615e+04    1.47553e+03   -4.20599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23478e+03    1.40453e+05    4.70493e+05   -2.77711e+04   -3.52609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93808e+04   -2.86980e+06    5.65067e+05   -2.30473e+06    8.01890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09744e+02   -2.08788e+02   -5.36166e+00    4.45883e-06


DD  step 76359999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       76360000   152720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57313e+03    2.37219e+04    1.64851e+04    1.42264e+03   -4.32854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22774e+03    1.41031e+05    4.74273e+05   -2.77031e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95155e+04   -2.87078e+06    5.65846e+05   -2.30494e+06    8.01954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.07769e+02   -6.21216e-01    4.38244e-06


DD  step 76364999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       76365000   152730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60052e+03    2.47722e+04    1.68926e+04    1.58788e+03   -4.30228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35274e+03    1.40822e+05    4.74848e+05   -2.77093e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96005e+04   -2.86787e+06    5.66841e+05   -2.30103e+06    8.02027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.07861e+02    1.02243e+02    4.31737e-06


DD  step 76369999  vol min/aver 0.738  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       76370000   152740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69016e+03    2.40954e+04    1.64538e+04    1.33652e+03   -4.26982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16405e+03    1.41314e+05    4.72597e+05   -2.76598e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93481e+04   -2.86753e+06    5.64437e+05   -2.30309e+06    8.02092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.07120e+02   -4.62925e+01    4.40982e-06


DD  step 76374999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       76375000   152750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27800e+03    2.38774e+04    1.65581e+04    1.41296e+03   -4.31623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38581e+03    1.41024e+05    4.71578e+05   -2.76794e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94306e+04   -2.86957e+06    5.65078e+05   -2.30449e+06    8.02160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.07414e+02    3.40385e+00    4.42583e-06


DD  step 76379999  vol min/aver 0.727  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       76380000   152760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52320e+03    2.41131e+04    1.65022e+04    1.47814e+03   -4.23231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27542e+03    1.40546e+05    4.72281e+05   -2.76584e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96983e+04   -2.87104e+06    5.63764e+05   -2.30728e+06    8.02228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.07099e+02   -2.63015e+01    4.23563e-06


DD  step 76384999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       76385000   152770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52191e+03    2.44221e+04    1.64779e+04    1.33387e+03   -4.28298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16847e+03    1.41151e+05    4.73007e+05   -2.77327e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97673e+04   -2.86937e+06    5.68032e+05   -2.30134e+06    8.02294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11370e+02   -2.08213e+02    6.96970e+00    4.44847e-06


DD  step 76389999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       76390000   152780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47866e+03    2.41474e+04    1.65650e+04    1.37603e+03   -4.23437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28928e+03    1.40603e+05    4.74301e+05   -2.77295e+04   -3.53216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95350e+04   -2.87183e+06    5.65519e+05   -2.30631e+06    8.02360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08164e+02    4.20270e+01    4.49747e-06


DD  step 76394999  vol min/aver 0.745  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       76395000   152790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39552e+03    2.40060e+04    1.64800e+04    1.43051e+03   -4.24133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19077e+03    1.40663e+05    4.72564e+05   -2.76794e+04   -3.52774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93098e+04   -2.86962e+06    5.65715e+05   -2.30390e+06    8.02421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.07414e+02    1.98361e+00    4.40180e-06


DD  step 76399999  vol min/aver 0.736  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       76400000   152800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55199e+03    2.38558e+04    1.65051e+04    1.43427e+03   -4.25102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29958e+03    1.40553e+05    4.72430e+05   -2.77120e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92277e+04   -2.87085e+06    5.66489e+05   -2.30436e+06    8.02492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.07902e+02    2.78374e+01    4.37745e-06


DD  step 76404999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       76405000   152810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29051e+03    2.45899e+04    1.64968e+04    1.44217e+03   -4.36417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36688e+03    1.40481e+05    4.75437e+05   -2.76515e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95402e+04   -2.87037e+06    5.64696e+05   -2.30568e+06    8.02558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.06997e+02    4.64481e+01    4.31290e-06


DD  step 76409999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       76410000   152820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34548e+03    2.40591e+04    1.64876e+04    1.41603e+03   -4.20938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23898e+03    1.40842e+05    4.77155e+05   -2.77190e+04   -3.53639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93127e+04   -2.87347e+06    5.65701e+05   -2.30777e+06    8.02625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.08007e+02    9.47660e+01    4.27916e-06


DD  step 76414999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       76415000   152830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61547e+03    2.44170e+04    1.64560e+04    1.36297e+03   -4.39190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17656e+03    1.40816e+05    4.71455e+05   -2.77229e+04   -3.52834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95102e+04   -2.87065e+06    5.64478e+05   -2.30617e+06    8.02698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.08066e+02   -5.18481e+01    4.38280e-06


DD  step 76419999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       76420000   152840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71462e+03    2.39830e+04    1.65135e+04    1.42918e+03   -4.18812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36434e+03    1.41783e+05    4.74565e+05   -2.76490e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92877e+04   -2.86857e+06    5.65875e+05   -2.30270e+06    8.02763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.06959e+02    5.45880e+01    4.24511e-06


DD  step 76424999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       76425000   152850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48218e+03    2.41254e+04    1.63933e+04    1.36589e+03   -4.20530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25744e+03    1.41283e+05    4.76688e+05   -2.77201e+04   -3.53489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94821e+04   -2.87174e+06    5.68705e+05   -2.30303e+06    8.02826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11739e+02   -2.08023e+02    1.07102e+02    4.43118e-06


DD  step 76429999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       76430000   152860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44226e+03    2.43502e+04    1.64371e+04    1.37818e+03   -4.18305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40718e+03    1.40814e+05    4.73696e+05   -2.76922e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95281e+04   -2.86927e+06    5.67994e+05   -2.30128e+06    8.02900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11349e+02   -2.07606e+02    7.62538e+01    4.36791e-06


DD  step 76434999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       76435000   152870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46474e+03    2.33451e+04    1.66246e+04    1.39718e+03   -4.24105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31353e+03    1.40571e+05    4.71272e+05   -2.76959e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94237e+04   -2.87159e+06    5.65221e+05   -2.30637e+06    8.02962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.07660e+02   -3.74976e+01    4.33728e-06


DD  step 76439999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       76440000   152880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56117e+03    2.41701e+04    1.65202e+04    1.45932e+03   -4.28744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36736e+03    1.40814e+05    4.72400e+05   -2.77372e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96804e+04   -2.87046e+06    5.66333e+05   -2.30413e+06    8.03029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10439e+02   -2.08280e+02    1.05354e+01    4.38303e-06


DD  step 76444999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       76445000   152890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31451e+03    2.40170e+04    1.64149e+04    1.39545e+03   -4.16007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29881e+03    1.40993e+05    4.69375e+05   -2.76854e+04   -3.52396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97129e+04   -2.86828e+06    5.64550e+05   -2.30373e+06    8.03099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09461e+02   -2.07503e+02   -4.51155e+01    4.37700e-06


DD  step 76449999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       76450000   152900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36501e+03    2.41499e+04    1.65326e+04    1.32256e+03   -4.31220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19026e+03    1.40968e+05    4.74874e+05   -2.77314e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95360e+04   -2.87018e+06    5.65616e+05   -2.30456e+06    8.03159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.08192e+02    5.13743e+01    4.33585e-06


DD  step 76454999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       76455000   152910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38933e+03    2.37174e+04    1.65366e+04    1.29687e+03   -4.27950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32686e+03    1.41315e+05    4.72088e+05   -2.76741e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95202e+04   -2.87080e+06    5.64754e+05   -2.30605e+06    8.03225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.07334e+02   -1.52552e+01    4.29245e-06

Writing checkpoint, step 76459300 at Wed Sep 13 14:31:54 2023



DD  step 76459999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       76460000   152920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87302e+03    2.39955e+04    1.63668e+04    1.41368e+03   -4.22779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33996e+03    1.40796e+05    4.72038e+05   -2.77188e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94452e+04   -2.87050e+06    5.67417e+05   -2.30308e+06    8.03291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11032e+02   -2.08004e+02    1.03873e+00    4.31488e-06


DD  step 76464999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       76465000   152930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28402e+03    2.39311e+04    1.65766e+04    1.38543e+03   -4.23037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29287e+03    1.40955e+05    4.73023e+05   -2.77223e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95535e+04   -2.87094e+06    5.67392e+05   -2.30354e+06    8.03353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11019e+02   -2.08056e+02    5.68077e+00    4.44320e-06


DD  step 76469999  vol min/aver 0.712  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       76470000   152940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50227e+03    2.42654e+04    1.66930e+04    1.48653e+03   -4.23677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36082e+03    1.40735e+05    4.73119e+05   -2.77056e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94968e+04   -2.86937e+06    5.65396e+05   -2.30398e+06    8.03426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07806e+02    3.37956e+01    4.32899e-06


DD  step 76474999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       76475000   152950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60112e+03    2.44812e+04    1.62165e+04    1.35527e+03   -4.29103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26581e+03    1.40955e+05    4.72147e+05   -2.76697e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96428e+04   -2.86880e+06    5.66357e+05   -2.30244e+06    8.03494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.07268e+02   -5.39719e-01    4.44950e-06


DD  step 76479999  vol min/aver 0.727  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       76480000   152960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43546e+03    2.45517e+04    1.64339e+04    1.46613e+03   -4.24623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22183e+03    1.40799e+05    4.75067e+05   -2.77284e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95347e+04   -2.86982e+06    5.65778e+05   -2.30405e+06    8.03556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.08147e+02    2.46183e+01    4.37499e-06


DD  step 76484999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       76485000   152970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57805e+03    2.37462e+04    1.63414e+04    1.29393e+03   -4.15198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23515e+03    1.41080e+05    4.71800e+05   -2.76659e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95402e+04   -2.86948e+06    5.65666e+05   -2.30381e+06    8.03623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.07211e+02   -3.17570e+01    4.43738e-06


DD  step 76489999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       76490000   152980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47841e+03    2.34633e+04    1.64615e+04    1.39375e+03   -4.24141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42557e+03    1.41251e+05    4.74235e+05   -2.77287e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94091e+04   -2.86946e+06    5.65395e+05   -2.30406e+06    8.03685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.08152e+02    8.85735e+01    4.36272e-06


DD  step 76494999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       76495000   152990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33155e+03    2.40390e+04    1.63676e+04    1.41163e+03   -4.18831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37147e+03    1.41126e+05    4.72410e+05   -2.76936e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94557e+04   -2.87078e+06    5.66222e+05   -2.30456e+06    8.03755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.07626e+02    1.42445e+01    4.36864e-06


DD  step 76499999  vol min/aver 0.741  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       76500000   153000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52500e+03    2.42624e+04    1.67492e+04    1.31935e+03   -4.46227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38631e+03    1.41288e+05    4.73621e+05   -2.77276e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93286e+04   -2.87065e+06    5.65548e+05   -2.30510e+06    8.03825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08135e+02    5.45883e+01    4.42187e-06


DD  step 76504999  vol min/aver 0.741  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       76505000   153010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48403e+03    2.37734e+04    1.65549e+04    1.49569e+03   -4.21231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37674e+03    1.41022e+05    4.70855e+05   -2.76660e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95617e+04   -2.87005e+06    5.65143e+05   -2.30491e+06    8.03888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.07213e+02   -3.92930e+01    4.39663e-06


DD  step 76509999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.589
           Step           Time
       76510000   153020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00564e+03    2.42472e+04    1.65424e+04    1.51882e+03   -4.23560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19753e+03    1.40719e+05    4.74319e+05   -2.76712e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96894e+04   -2.86726e+06    5.67782e+05   -2.29948e+06    8.03960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11232e+02   -2.07292e+02    2.36875e+01    4.45990e-06


DD  step 76514999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       76515000   153030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62649e+03    2.38198e+04    1.66181e+04    1.42974e+03   -4.39149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33961e+03    1.41192e+05    4.72511e+05   -2.76705e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93650e+04   -2.87023e+06    5.64441e+05   -2.30579e+06    8.04024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.07281e+02    6.23373e+00    4.32909e-06


DD  step 76519999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       76520000   153040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62108e+03    2.38930e+04    1.63927e+04    1.37641e+03   -4.25325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40642e+03    1.41549e+05    4.75570e+05   -2.76827e+04   -3.53460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93414e+04   -2.87239e+06    5.66236e+05   -2.30615e+06    8.04094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.07463e+02    8.78813e+01    4.45484e-06


DD  step 76524999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       76525000   153050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36911e+03    2.40087e+04    1.64639e+04    1.46378e+03   -4.32355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46038e+03    1.41314e+05    4.70293e+05   -2.76996e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96059e+04   -2.86889e+06    5.64740e+05   -2.30415e+06    8.04156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.07716e+02   -4.52955e+01    4.51126e-06


DD  step 76529999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       76530000   153060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61412e+03    2.36731e+04    1.66425e+04    1.40139e+03   -4.26848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22271e+03    1.41043e+05    4.72614e+05   -2.77235e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92102e+04   -2.87085e+06    5.64488e+05   -2.30636e+06    8.04227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.08075e+02   -4.25862e+01    4.29156e-06


DD  step 76534999  vol min/aver 0.733  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       76535000   153070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56856e+03    2.39361e+04    1.66029e+04    1.38030e+03   -4.24055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31298e+03    1.41139e+05    4.74326e+05   -2.76977e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94501e+04   -2.87000e+06    5.67954e+05   -2.30204e+06    8.04286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11327e+02   -2.07687e+02    3.86869e+01    4.31875e-06


DD  step 76539999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       76540000   153080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75557e+03    2.41435e+04    1.65943e+04    1.45744e+03   -4.24137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21442e+03    1.40809e+05    4.73035e+05   -2.76760e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94772e+04   -2.86895e+06    5.66506e+05   -2.30244e+06    8.04353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.07362e+02   -2.57016e+01    4.39355e-06


DD  step 76544999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       76545000   153090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46380e+03    2.36931e+04    1.65140e+04    1.42696e+03   -4.31010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34418e+03    1.41216e+05    4.74657e+05   -2.76810e+04   -3.53384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93489e+04   -2.87317e+06    5.65706e+05   -2.30746e+06    8.04415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.07438e+02    2.00672e+01    4.32794e-06


DD  step 76549999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       76550000   153100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45454e+03    2.36905e+04    1.66512e+04    1.41436e+03   -4.17823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27421e+03    1.41050e+05    4.72937e+05   -2.77708e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95004e+04   -2.87291e+06    5.65033e+05   -2.30788e+06    8.04488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.08784e+02    8.52495e+00    4.35567e-06


DD  step 76554999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       76555000   153110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32115e+03    2.36509e+04    1.66383e+04    1.42661e+03   -4.33438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36227e+03    1.41807e+05    4.73138e+05   -2.77123e+04   -3.53288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93163e+04   -2.87327e+06    5.66121e+05   -2.30715e+06    8.04544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.07906e+02   -1.69540e+01    4.26273e-06


DD  step 76559999  vol min/aver 0.727  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       76560000   153120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78885e+03    2.41753e+04    1.63612e+04    1.40529e+03   -4.08858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19990e+03    1.40879e+05    4.72972e+05   -2.76830e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92226e+04   -2.87040e+06    5.65877e+05   -2.30452e+06    8.04614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.07468e+02   -3.72958e+01    4.39920e-06


DD  step 76564999  vol min/aver 0.739  load imb.: force  3.7%  pme mesh/force 0.584
           Step           Time
       76565000   153130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44588e+03    2.37654e+04    1.63405e+04    1.41960e+03   -4.21406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19057e+03    1.41122e+05    4.73664e+05   -2.77240e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95543e+04   -2.87312e+06    5.64612e+05   -2.30851e+06    8.04684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.08082e+02   -1.80290e+01    4.36770e-06


DD  step 76569999  vol min/aver 0.751  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       76570000   153140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42695e+03    2.39006e+04    1.65660e+04    1.45160e+03   -4.27181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25965e+03    1.41183e+05    4.70042e+05   -2.77281e+04   -3.52420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92287e+04   -2.86814e+06    5.66259e+05   -2.30188e+06    8.04753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.08144e+02   -7.04442e+00    4.34534e-06


DD  step 76574999  vol min/aver 0.741  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       76575000   153150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59523e+03    2.42347e+04    1.67500e+04    1.47894e+03   -4.20173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12836e+03    1.41040e+05    4.69700e+05   -2.77270e+04   -3.52637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95229e+04   -2.86985e+06    5.65111e+05   -2.30474e+06    8.04820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.08127e+02   -1.12006e+02    4.30319e-06


DD  step 76579999  vol min/aver 0.732  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       76580000   153160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75831e+03    2.37512e+04    1.65834e+04    1.47855e+03   -4.32407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29217e+03    1.40866e+05    4.72019e+05   -2.77164e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.87287e+06    5.65510e+05   -2.30736e+06    8.04888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.07967e+02   -5.67099e+01    4.41056e-06


DD  step 76584999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       76585000   153170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40064e+03    2.41377e+04    1.63634e+04    1.41011e+03   -4.20422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34222e+03    1.41025e+05    4.70135e+05   -2.76870e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96163e+04   -2.86992e+06    5.67530e+05   -2.30239e+06    8.04948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11095e+02   -2.07528e+02   -4.98427e+01    4.26591e-06

Writing checkpoint, step 76589400 at Wed Sep 13 14:46:54 2023



DD  step 76589999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       76590000   153180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65884e+03    2.38633e+04    1.64723e+04    1.40347e+03   -4.28008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20740e+03    1.40929e+05    4.73762e+05   -2.77347e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96091e+04   -2.87164e+06    5.66170e+05   -2.30547e+06    8.05016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.08242e+02    2.58620e+01    4.34755e-06


DD  step 76594999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       76595000   153190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33357e+03    2.38951e+04    1.65855e+04    1.43621e+03   -4.26627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28530e+03    1.41612e+05    4.74167e+05   -2.77005e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95438e+04   -2.87162e+06    5.65284e+05   -2.30634e+06    8.05085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.07730e+02    1.05878e+01    4.43586e-06


DD  step 76599999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       76600000   153200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68056e+03    2.39821e+04    1.63977e+04    1.51835e+03   -4.20255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29133e+03    1.40954e+05    4.71766e+05   -2.77479e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92166e+04   -2.87105e+06    5.66081e+05   -2.30497e+06    8.05151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.08441e+02    3.67137e+00    4.44206e-06


DD  step 76604999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       76605000   153210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74483e+03    2.39932e+04    1.64948e+04    1.32424e+03   -4.28087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17136e+03    1.40749e+05    4.73690e+05   -2.77513e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95428e+04   -2.87082e+06    5.63819e+05   -2.30700e+06    8.05216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09060e+02   -2.08491e+02    2.50614e+01    4.50200e-06


DD  step 76609999  vol min/aver 0.747  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       76610000   153220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55071e+03    2.42737e+04    1.66796e+04    1.50161e+03   -4.28657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33106e+03    1.41287e+05    4.71736e+05   -2.77499e+04   -3.52845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94509e+04   -2.86967e+06    5.70529e+05   -2.29914e+06    8.05279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.08470e+02    2.66476e+01    4.45506e-06


DD  step 76614999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       76615000   153230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55225e+03    2.38359e+04    1.66673e+04    1.39769e+03   -4.26851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24847e+03    1.41035e+05    4.73764e+05   -2.76904e+04   -3.53436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92417e+04   -2.87457e+06    5.62943e+05   -2.31163e+06    8.05349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08580e+02   -2.07578e+02   -5.64779e+01    4.48822e-06


DD  step 76619999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       76620000   153240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49630e+03    2.38305e+04    1.65377e+04    1.38616e+03   -4.28817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15051e+03    1.40957e+05    4.73396e+05   -2.77086e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93533e+04   -2.87310e+06    5.66888e+05   -2.30621e+06    8.05415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.07850e+02    1.68436e+00    4.35404e-06


DD  step 76624999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       76625000   153250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54417e+03    2.42896e+04    1.65775e+04    1.49468e+03   -4.18466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26967e+03    1.40669e+05    4.69657e+05   -2.76901e+04   -3.52377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95074e+04   -2.86764e+06    5.65253e+05   -2.30239e+06    8.05484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.07573e+02   -4.35444e+01    4.45737e-06


DD  step 76629999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       76630000   153260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43843e+03    2.36584e+04    1.65592e+04    1.41310e+03   -4.28847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22060e+03    1.41824e+05    4.77985e+05   -2.76985e+04   -3.53952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93005e+04   -2.87511e+06    5.65059e+05   -2.31005e+06    8.05551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.07699e+02    1.16526e+02    4.38291e-06


DD  step 76634999  vol min/aver 0.757  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       76635000   153270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33658e+03    2.41462e+04    1.64360e+04    1.35173e+03   -4.21822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25894e+03    1.40964e+05    4.72197e+05   -2.77236e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95259e+04   -2.87023e+06    5.65412e+05   -2.30481e+06    8.05619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.08075e+02    9.54007e+00    4.47904e-06


DD  step 76639999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       76640000   153280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29546e+03    2.41954e+04    1.65163e+04    1.49327e+03   -4.20553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24264e+03    1.41192e+05    4.71606e+05   -2.76757e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94810e+04   -2.87078e+06    5.67747e+05   -2.30304e+06    8.05685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11214e+02   -2.07358e+02   -5.61608e+01    4.53070e-06


DD  step 76644999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       76645000   153290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36616e+03    2.43074e+04    1.64296e+04    1.45245e+03   -4.20731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26114e+03    1.41065e+05    4.73438e+05   -2.77560e+04   -3.53175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94508e+04   -2.87194e+06    5.65562e+05   -2.30638e+06    8.05750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.08563e+02    6.86145e+01    4.29688e-06


DD  step 76649999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       76650000   153300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24935e+03    2.42989e+04    1.65936e+04    1.41876e+03   -4.19862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26929e+03    1.41279e+05    4.72990e+05   -2.76758e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95271e+04   -2.86968e+06    5.65310e+05   -2.30437e+06    8.05823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.07360e+02   -6.39554e+00    4.36289e-06


DD  step 76654999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       76655000   153310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30381e+03    2.40136e+04    1.63174e+04    1.43858e+03   -4.26913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40286e+03    1.41562e+05    4.72557e+05   -2.76883e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93597e+04   -2.87179e+06    5.65681e+05   -2.30611e+06    8.05887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.07547e+02   -7.47485e+00    4.29368e-06


DD  step 76659999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       76660000   153320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37543e+03    2.39067e+04    1.64159e+04    1.42532e+03   -4.14577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36133e+03    1.41214e+05    4.72784e+05   -2.77163e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96015e+04   -2.86941e+06    5.66247e+05   -2.30316e+06    8.05948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.07966e+02    8.45215e-01    4.38740e-06


DD  step 76664999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       76665000   153330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34305e+03    2.43526e+04    1.65558e+04    1.48730e+03   -4.24853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08772e+03    1.41287e+05    4.71688e+05   -2.76620e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91852e+04   -2.87041e+06    5.64700e+05   -2.30571e+06    8.06018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.07153e+02   -5.61622e+01    4.39306e-06


DD  step 76669999  vol min/aver 0.729  load imb.: force  3.4%  pme mesh/force 0.572
           Step           Time
       76670000   153340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45092e+03    2.43902e+04    1.66364e+04    1.43416e+03   -4.26427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04746e+03    1.41349e+05    4.73809e+05   -2.77039e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93325e+04   -2.87196e+06    5.64730e+05   -2.30723e+06    8.06088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.07781e+02   -3.82744e+01    4.16517e-06


DD  step 76674999  vol min/aver 0.749  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       76675000   153350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44730e+03    2.43452e+04    1.64150e+04    1.37344e+03   -4.24305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21087e+03    1.41068e+05    4.72633e+05   -2.77105e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94835e+04   -2.87151e+06    5.65542e+05   -2.30597e+06    8.06152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.07879e+02   -4.99669e+01    4.44997e-06


DD  step 76679999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       76680000   153360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50154e+03    2.35177e+04    1.66499e+04    1.40014e+03   -4.18379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33851e+03    1.41902e+05    4.72734e+05   -2.77171e+04   -3.53311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92578e+04   -2.87371e+06    5.64948e+05   -2.30876e+06    8.06218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07979e+02    3.46434e+01    4.31336e-06


DD  step 76684999  vol min/aver 0.730  load imb.: force  2.2%  pme mesh/force 0.590
           Step           Time
       76685000   153370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37177e+03    2.41335e+04    1.65031e+04    1.48363e+03   -4.27450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27070e+03    1.41688e+05    4.72513e+05   -2.76992e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97198e+04   -2.86838e+06    5.64541e+05   -2.30384e+06    8.06286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.07710e+02    3.21996e+01    4.35471e-06


DD  step 76689999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       76690000   153380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71824e+03    2.41655e+04    1.64636e+04    1.44647e+03   -4.27145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27043e+03    1.41201e+05    4.70727e+05   -2.77192e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96113e+04   -2.86744e+06    5.66386e+05   -2.30105e+06    8.06351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.08009e+02    8.17886e-01    4.42686e-06


DD  step 76694999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       76695000   153390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19502e+03    2.37652e+04    1.65875e+04    1.36598e+03   -4.29685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33541e+03    1.41018e+05    4.71626e+05   -2.76838e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97676e+04   -2.87086e+06    5.67184e+05   -2.30367e+06    8.06416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.07480e+02    1.85719e+01    4.49360e-06


DD  step 76699999  vol min/aver 0.737  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       76700000   153400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56109e+03    2.40920e+04    1.66165e+04    1.43326e+03   -4.26619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19786e+03    1.41291e+05    4.69849e+05   -2.76635e+04   -3.52421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97125e+04   -2.86739e+06    5.65398e+05   -2.30199e+06    8.06488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.07175e+02   -6.75967e+01    4.47115e-06


DD  step 76704999  vol min/aver 0.735  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       76705000   153410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44158e+03    2.41622e+04    1.66838e+04    1.42353e+03   -4.29741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40734e+03    1.41755e+05    4.69495e+05   -2.76796e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95963e+04   -2.86833e+06    5.66776e+05   -2.30156e+06    8.06558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10681e+02   -2.07416e+02   -8.79737e+01    4.42336e-06


DD  step 76709999  vol min/aver 0.706  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       76710000   153420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63208e+03    2.39079e+04    1.64687e+04    1.42742e+03   -4.22361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16313e+03    1.41279e+05    4.71894e+05   -2.77094e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93014e+04   -2.87211e+06    5.64711e+05   -2.30740e+06    8.06628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.07863e+02   -7.88058e+01    4.37687e-06


DD  step 76714999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       76715000   153430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77231e+03    2.37322e+04    1.65679e+04    1.40114e+03   -4.24844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34873e+03    1.41539e+05    4.74129e+05   -2.77283e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97343e+04   -2.86934e+06    5.63285e+05   -2.30605e+06    8.06694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08768e+02   -2.08146e+02    3.25872e+01    4.43188e-06

Writing checkpoint, step 76719500 at Wed Sep 13 15:01:54 2023



DD  step 76719999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       76720000   153440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58442e+03    2.37829e+04    1.65605e+04    1.42069e+03   -4.20955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24500e+03    1.41342e+05    4.73146e+05   -2.77157e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94469e+04   -2.87017e+06    5.66460e+05   -2.30371e+06    8.06759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.07958e+02   -2.00837e+01    4.49852e-06


DD  step 76724999  vol min/aver 0.721  load imb.: force  1.9%  pme mesh/force 0.552
           Step           Time
       76725000   153450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39638e+03    2.37824e+04    1.64649e+04    1.45032e+03   -4.10426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34461e+03    1.41438e+05    4.71421e+05   -2.76631e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94255e+04   -2.86996e+06    5.69023e+05   -2.30094e+06    8.06819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11913e+02   -2.07170e+02   -6.35962e+00    4.25768e-06


DD  step 76729999  vol min/aver 0.723  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       76730000   153460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24754e+03    2.40197e+04    1.64730e+04    1.41779e+03   -4.37394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15034e+03    1.40991e+05    4.76628e+05   -2.77313e+04   -3.53540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93595e+04   -2.87322e+06    5.63179e+05   -2.31004e+06    8.06891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08709e+02   -2.08192e+02    6.31191e+01    4.37204e-06


DD  step 76734999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       76735000   153470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80415e+03    2.42877e+04    1.64453e+04    1.31408e+03   -4.24355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16404e+03    1.40634e+05    4.73340e+05   -2.76809e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97015e+04   -2.86822e+06    5.66454e+05   -2.30177e+06    8.06959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.07436e+02   -1.52173e+01    4.34884e-06


DD  step 76739999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       76740000   153480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64249e+03    2.38570e+04    1.65379e+04    1.39563e+03   -4.12592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24051e+03    1.41023e+05    4.76780e+05   -2.77156e+04   -3.53646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94421e+04   -2.87338e+06    5.65724e+05   -2.30766e+06    8.07029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.07956e+02    5.64606e+01    4.50493e-06


DD  step 76744999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       76745000   153490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65329e+03    2.40164e+04    1.65421e+04    1.35819e+03   -4.30184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33792e+03    1.40880e+05    4.71642e+05   -2.77223e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93202e+04   -2.87397e+06    5.63839e+05   -2.31013e+06    8.07098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09071e+02   -2.08057e+02   -4.28409e+01    4.25705e-06


DD  step 76749999  vol min/aver 0.690  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       76750000   153500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44480e+03    2.38928e+04    1.63970e+04    1.38954e+03   -4.10732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38736e+03    1.41312e+05    4.69082e+05   -2.77196e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95317e+04   -2.87395e+06    5.64301e+05   -2.30965e+06    8.07168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.08016e+02   -9.65558e+01    4.33602e-06


DD  step 76754999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       76755000   153510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60192e+03    2.40638e+04    1.66730e+04    1.47024e+03   -4.25531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20391e+03    1.41051e+05    4.70849e+05   -2.76807e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96571e+04   -2.86766e+06    5.66032e+05   -2.30163e+06    8.07231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.07433e+02   -2.44703e+01    4.42741e-06


DD  step 76759999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       76760000   153520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74421e+03    2.41115e+04    1.66047e+04    1.34266e+03   -4.21161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21575e+03    1.40857e+05    4.72647e+05   -2.76631e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93580e+04   -2.86989e+06    5.67013e+05   -2.30288e+06    8.07301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10811e+02   -2.07170e+02   -5.87304e+01    4.43984e-06


DD  step 76764999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       76765000   153530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39162e+03    2.38334e+04    1.67248e+04    1.41011e+03   -4.30686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40774e+03    1.41074e+05    4.73596e+05   -2.77373e+04   -3.53273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92828e+04   -2.87305e+06    5.65889e+05   -2.30716e+06    8.07365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.08281e+02    9.89117e+00    4.51769e-06


DD  step 76769999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       76770000   153540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30246e+03    2.38398e+04    1.65664e+04    1.42247e+03   -4.19617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33064e+03    1.41197e+05    4.71360e+05   -2.77273e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94286e+04   -2.87045e+06    5.67154e+05   -2.30330e+06    8.07428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10888e+02   -2.08131e+02    2.66698e+01    4.48828e-06


DD  step 76774999  vol min/aver 0.690  load imb.: force  1.8%  pme mesh/force 0.556
           Step           Time
       76775000   153550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28402e+03    2.40250e+04    1.67574e+04    1.56112e+03   -4.33528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13509e+03    1.41231e+05    4.74907e+05   -2.77449e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95535e+04   -2.87137e+06    5.63838e+05   -2.30753e+06    8.07494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09071e+02   -2.08395e+02    4.59893e+01    4.44299e-06


DD  step 76779999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       76780000   153560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54676e+03    2.40891e+04    1.66860e+04    1.39111e+03   -4.22425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37195e+03    1.41465e+05    4.71131e+05   -2.77141e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96516e+04   -2.86820e+06    5.67351e+05   -2.30085e+06    8.07563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10996e+02   -2.07934e+02   -2.50412e+01    4.47219e-06


DD  step 76784999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       76785000   153570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51812e+03    2.36836e+04    1.67603e+04    1.45699e+03   -4.24322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38182e+03    1.40778e+05    4.75162e+05   -2.77386e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95148e+04   -2.87035e+06    5.65520e+05   -2.30484e+06    8.07630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08301e+02    6.38860e+01    4.40471e-06


DD  step 76789999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       76790000   153580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50257e+03    2.38915e+04    1.67398e+04    1.35675e+03   -4.38464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39440e+03    1.40527e+05    4.72772e+05   -2.77218e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94781e+04   -2.87113e+06    5.66159e+05   -2.30497e+06    8.07697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.08049e+02    3.64589e+01    4.41386e-06


DD  step 76794999  vol min/aver 0.732  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       76795000   153590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41787e+03    2.42295e+04    1.67222e+04    1.39697e+03   -4.19408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09790e+03    1.40991e+05    4.72524e+05   -2.77272e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95165e+04   -2.87122e+06    5.65553e+05   -2.30566e+06    8.07765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.08130e+02   -4.71066e+01    4.33796e-06


DD  step 76799999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       76800000   153600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70915e+03    2.38903e+04    1.66074e+04    1.37044e+03   -4.15445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22010e+03    1.41245e+05    4.75263e+05   -2.76725e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97523e+04   -2.86905e+06    5.67151e+05   -2.30190e+06    8.07828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10887e+02   -2.07310e+02    5.15093e+01    4.34930e-06


DD  step 76804999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       76805000   153610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54038e+03    2.36500e+04    1.68600e+04    1.48336e+03   -4.35544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35381e+03    1.41786e+05    4.70862e+05   -2.77050e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94844e+04   -2.86900e+06    5.67170e+05   -2.30183e+06    8.07894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10897e+02   -2.07797e+02   -1.68958e+01    4.38255e-06


DD  step 76809999  vol min/aver 0.728  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       76810000   153620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65981e+03    2.34086e+04    1.65538e+04    1.42641e+03   -4.28665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23754e+03    1.40926e+05    4.71031e+05   -2.76980e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91723e+04   -2.87190e+06    5.64211e+05   -2.30768e+06    8.07960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09275e+02   -2.07693e+02   -9.51691e+01    4.46892e-06


DD  step 76814999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       76815000   153630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73024e+03    2.37173e+04    1.64372e+04    1.47448e+03   -4.37145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25143e+03    1.40865e+05    4.74790e+05   -2.77383e+04   -3.53253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93237e+04   -2.87205e+06    5.63604e+05   -2.30845e+06    8.08035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08942e+02   -2.08297e+02    8.15797e+00    4.40592e-06


DD  step 76819999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       76820000   153640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64858e+03    2.36444e+04    1.67147e+04    1.43549e+03   -4.35710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32286e+03    1.41373e+05    4.75777e+05   -2.77202e+04   -3.53498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93080e+04   -2.87284e+06    5.66648e+05   -2.30619e+06    8.08100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.08024e+02    6.49538e+01    4.33989e-06


DD  step 76824999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       76825000   153650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46564e+03    2.39517e+04    1.67643e+04    1.40857e+03   -4.38053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30989e+03    1.40766e+05    4.73749e+05   -2.77119e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95544e+04   -2.87197e+06    5.66372e+05   -2.30560e+06    8.08164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.07901e+02   -3.67171e+00    4.36273e-06


DD  step 76829999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       76830000   153660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55411e+03    2.35686e+04    1.67177e+04    1.41483e+03   -4.41643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35773e+03    1.41192e+05    4.72535e+05   -2.77132e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94452e+04   -2.87046e+06    5.64814e+05   -2.30565e+06    8.08228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.07920e+02    1.64453e+01    4.45856e-06


DD  step 76834999  vol min/aver 0.729  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       76835000   153670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40822e+03    2.38027e+04    1.68023e+04    1.42928e+03   -4.28201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30067e+03    1.40848e+05    4.70756e+05   -2.77120e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96169e+04   -2.87036e+06    5.64968e+05   -2.30540e+06    8.08294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.07902e+02   -1.59652e+01    4.45636e-06


DD  step 76839999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       76840000   153680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74432e+03    2.41560e+04    1.64701e+04    1.42922e+03   -4.27618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16454e+03    1.40381e+05    4.72760e+05   -2.76848e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97235e+04   -2.87214e+06    5.67110e+05   -2.30503e+06    8.08363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10864e+02   -2.07494e+02   -7.70594e+01    4.38589e-06


DD  step 76844999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       76845000   153690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65148e+03    2.38876e+04    1.66877e+04    1.37842e+03   -4.24819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06474e+03    1.40932e+05    4.71407e+05   -2.76510e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96279e+04   -2.87083e+06    5.66096e+05   -2.30473e+06    8.08428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.06989e+02   -6.94355e+01    4.33946e-06

Writing checkpoint, step 76849650 at Wed Sep 13 15:16:54 2023



DD  step 76849999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       76850000   153700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62536e+03    2.41468e+04    1.66818e+04    1.47503e+03   -4.31561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17485e+03    1.41486e+05    4.74667e+05   -2.77053e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96265e+04   -2.87091e+06    5.64374e+05   -2.30654e+06    8.08498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.07801e+02    4.29159e+01    4.28979e-06


DD  step 76854999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       76855000   153710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50308e+03    2.37974e+04    1.65300e+04    1.32154e+03   -4.21298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09389e+03    1.41304e+05    4.74659e+05   -2.77439e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94134e+04   -2.87170e+06    5.65022e+05   -2.30668e+06    8.08565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.08380e+02    2.39390e+01    4.42005e-06


DD  step 76859999  vol min/aver 0.714  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       76860000   153720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59521e+03    2.36642e+04    1.65873e+04    1.58407e+03   -4.25541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30656e+03    1.41214e+05    4.75232e+05   -2.77095e+04   -3.53322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93791e+04   -2.87163e+06    5.67309e+05   -2.30432e+06    8.08634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.07865e+02    4.09264e+01    4.46986e-06


DD  step 76864999  vol min/aver 0.711  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       76865000   153730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56195e+03    2.39903e+04    1.67457e+04    1.46785e+03   -4.24708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20443e+03    1.41414e+05    4.72790e+05   -2.77579e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95225e+04   -2.87107e+06    5.64499e+05   -2.30657e+06    8.08695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.08590e+02    1.39679e-01    4.37915e-06


DD  step 76869999  vol min/aver 0.689  load imb.: force  3.8%  pme mesh/force 0.573
           Step           Time
       76870000   153740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43353e+03    2.35206e+04    1.65425e+04    1.45171e+03   -4.28492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11790e+03    1.41147e+05    4.72107e+05   -2.76869e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93888e+04   -2.87294e+06    5.63486e+05   -2.30946e+06    8.08761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08878e+02   -2.07526e+02   -8.91791e+01    4.36923e-06


DD  step 76874999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       76875000   153750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42628e+03    2.40782e+04    1.64458e+04    1.49929e+03   -4.11844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22436e+03    1.41072e+05    4.72144e+05   -2.77342e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95300e+04   -2.86930e+06    5.64040e+05   -2.30526e+06    8.08831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09182e+02   -2.08235e+02    1.30813e+01    4.40688e-06


DD  step 76879999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       76880000   153760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47872e+03    2.41949e+04    1.65893e+04    1.53288e+03   -4.36898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21032e+03    1.41164e+05    4.67903e+05   -2.76808e+04   -3.52458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95125e+04   -2.87005e+06    5.65438e+05   -2.30461e+06    8.08895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.07435e+02   -1.41204e+02    4.43076e-06


DD  step 76884999  vol min/aver 0.711  load imb.: force  1.5%  pme mesh/force 0.566
           Step           Time
       76885000   153770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53734e+03    2.43544e+04    1.66678e+04    1.44346e+03   -4.31195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21481e+03    1.41370e+05    4.74578e+05   -2.77031e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93331e+04   -2.87144e+06    5.68232e+05   -2.30321e+06    8.08961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11479e+02   -2.07769e+02    4.07712e+01    4.50474e-06


DD  step 76889999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       76890000   153780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69988e+03    2.37417e+04    1.66572e+04    1.43775e+03   -4.16049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21115e+03    1.41267e+05    4.75046e+05   -2.76772e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96395e+04   -2.87123e+06    5.64251e+05   -2.30698e+06    8.09032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09297e+02   -2.07380e+02    3.42312e+01    4.25743e-06


DD  step 76894999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       76895000   153790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35034e+03    2.42506e+04    1.63847e+04    1.41225e+03   -4.18668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25997e+03    1.40882e+05    4.76862e+05   -2.77127e+04   -3.53527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95480e+04   -2.87222e+06    5.67752e+05   -2.30447e+06    8.09095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11216e+02   -2.07913e+02    1.11771e+02    4.35128e-06


DD  step 76899999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       76900000   153800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54323e+03    2.40013e+04    1.65256e+04    1.50262e+03   -4.28786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23188e+03    1.41133e+05    4.75674e+05   -2.77447e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95873e+04   -2.87162e+06    5.66014e+05   -2.30560e+06    8.09164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.08392e+02    7.50891e+01    4.40979e-06


DD  step 76904999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       76905000   153810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70816e+03    2.42461e+04    1.66248e+04    1.44637e+03   -4.24672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30671e+03    1.41133e+05    4.72304e+05   -2.77005e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95154e+04   -2.86883e+06    5.66284e+05   -2.30255e+06    8.09235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.07730e+02   -1.12491e+01    4.32651e-06


DD  step 76909999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       76910000   153820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56385e+03    2.39810e+04    1.63657e+04    1.38401e+03   -4.26772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17317e+03    1.40773e+05    4.72885e+05   -2.77923e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94220e+04   -2.87012e+06    5.65593e+05   -2.30453e+06    8.09301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.09107e+02    1.43867e+01    4.35636e-06


DD  step 76914999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       76915000   153830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47191e+03    2.43560e+04    1.65183e+04    1.48337e+03   -4.35417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18351e+03    1.41611e+05    4.75394e+05   -2.76764e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95314e+04   -2.86745e+06    5.67881e+05   -2.29957e+06    8.09370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11287e+02   -2.07369e+02    6.60036e+01    4.43780e-06


DD  step 76919999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       76920000   153840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42328e+03    2.36591e+04    1.66326e+04    1.33567e+03   -4.34664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25804e+03    1.40985e+05    4.74534e+05   -2.77189e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91525e+04   -2.87422e+06    5.65904e+05   -2.30831e+06    8.09428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.08005e+02   -2.06610e+00    4.29385e-06


DD  step 76924999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       76925000   153850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33961e+03    2.39457e+04    1.64926e+04    1.45582e+03   -4.28287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36658e+03    1.40866e+05    4.70585e+05   -2.77193e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95042e+04   -2.87087e+06    5.66041e+05   -2.30483e+06    8.09496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.08012e+02   -6.26752e+00    4.39158e-06


DD  step 76929999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       76930000   153860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68742e+03    2.40621e+04    1.65248e+04    1.42942e+03   -4.26869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25465e+03    1.40826e+05    4.76360e+05   -2.77191e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93363e+04   -2.87190e+06    5.66368e+05   -2.30553e+06    8.09564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.08009e+02    6.20828e+01    4.42528e-06


DD  step 76934999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       76935000   153870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28757e+03    2.39507e+04    1.68597e+04    1.49608e+03   -4.23511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31896e+03    1.41213e+05    4.73298e+05   -2.77379e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92260e+04   -2.87228e+06    5.64933e+05   -2.30735e+06    8.09632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09671e+02   -2.08290e+02    6.36403e+01    4.45084e-06


DD  step 76939999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       76940000   153880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62633e+03    2.39053e+04    1.67770e+04    1.44827e+03   -4.28245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37127e+03    1.41057e+05    4.72796e+05   -2.76893e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97100e+04   -2.87008e+06    5.66874e+05   -2.30320e+06    8.09699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10735e+02   -2.07561e+02   -1.65844e+01    4.40438e-06


DD  step 76944999  vol min/aver 0.672  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       76945000   153890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23962e+03    2.42616e+04    1.66354e+04    1.46669e+03   -4.39534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31813e+03    1.41771e+05    4.76373e+05   -2.77435e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94431e+04   -2.87100e+06    5.67678e+05   -2.30332e+06    8.09768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.08375e+02    1.17858e+02    4.48725e-06


DD  step 76949999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       76950000   153900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62667e+03    2.40990e+04    1.66062e+04    1.34613e+03   -4.39835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19687e+03    1.41228e+05    4.73054e+05   -2.77203e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93868e+04   -2.87088e+06    5.65370e+05   -2.30551e+06    8.09837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.08026e+02   -8.20499e+00    4.48046e-06


DD  step 76954999  vol min/aver 0.717  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       76955000   153910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55873e+03    2.39034e+04    1.64955e+04    1.37397e+03   -4.28678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23583e+03    1.41639e+05    4.72580e+05   -2.77844e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93850e+04   -2.87207e+06    5.65749e+05   -2.30632e+06    8.09901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08989e+02   -9.97359e+00    4.59318e-06


DD  step 76959999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       76960000   153920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54262e+03    2.39391e+04    1.63914e+04    1.40977e+03   -4.38275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23255e+03    1.41267e+05    4.77725e+05   -2.77322e+04   -3.53530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94569e+04   -2.87145e+06    5.68376e+05   -2.30307e+06    8.09970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11558e+02   -2.08205e+02    1.47737e+02    4.34952e-06


DD  step 76964999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       76965000   153930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47550e+03    2.42432e+04    1.65640e+04    1.57593e+03   -4.20078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35986e+03    1.40781e+05    4.72696e+05   -2.77447e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95728e+04   -2.87135e+06    5.66357e+05   -2.30500e+06    8.10035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.08392e+02   -4.59862e+00    4.35796e-06


DD  step 76969999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       76970000   153940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60768e+03    2.36244e+04    1.65946e+04    1.36378e+03   -4.34426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26485e+03    1.41530e+05    4.71443e+05   -2.77126e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92776e+04   -2.87061e+06    5.63922e+05   -2.30669e+06    8.10102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09117e+02   -2.07911e+02   -1.31185e+01    4.39005e-06


DD  step 76974999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       76975000   153950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62336e+03    2.38533e+04    1.65767e+04    1.44995e+03   -4.29884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18235e+03    1.41639e+05    4.71088e+05   -2.76499e+04   -3.52637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95811e+04   -2.86833e+06    5.65129e+05   -2.30320e+06    8.10170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.06973e+02   -7.30232e+01    4.47042e-06

Writing checkpoint, step 76979700 at Wed Sep 13 15:31:54 2023



DD  step 76979999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       76980000   153960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51923e+03    2.38523e+04    1.64756e+04    1.49477e+03   -4.19481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08498e+03    1.40870e+05    4.71393e+05   -2.77602e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95129e+04   -2.87107e+06    5.66662e+05   -2.30441e+06    8.10232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.08625e+02   -4.32293e+01    4.44290e-06


DD  step 76984999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       76985000   153970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34990e+03    2.36729e+04    1.66542e+04    1.42846e+03   -4.35246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23779e+03    1.41294e+05    4.74189e+05   -2.76652e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92915e+04   -2.87001e+06    5.65148e+05   -2.30486e+06    8.10300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.07201e+02    4.82277e+01    4.44749e-06


DD  step 76989999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       76990000   153980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46252e+03    2.41020e+04    1.66553e+04    1.54092e+03   -4.33663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15371e+03    1.41175e+05    4.70680e+05   -2.76903e+04   -3.52546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93344e+04   -2.86838e+06    5.62889e+05   -2.30549e+06    8.10370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08550e+02   -2.07576e+02   -4.02323e+01    4.34052e-06


DD  step 76994999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       76995000   153990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48663e+03    2.39376e+04    1.64955e+04    1.35642e+03   -4.31042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17350e+03    1.41004e+05    4.72564e+05   -2.77190e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93779e+04   -2.87326e+06    5.66522e+05   -2.30674e+06    8.10433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.08007e+02   -2.36485e+01    4.32158e-06


DD  step 76999999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       77000000   154000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58843e+03    2.42976e+04    1.66189e+04    1.37941e+03   -4.36800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25524e+03    1.41446e+05    4.72320e+05   -2.77102e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97021e+04   -2.86956e+06    5.67897e+05   -2.30166e+06    8.10506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.07875e+02   -8.13034e+00    4.52584e-06


DD  step 77004999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       77005000   154010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52726e+03    2.35599e+04    1.66592e+04    1.41651e+03   -4.16126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27589e+03    1.41107e+05    4.78468e+05   -2.77128e+04   -3.53812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91578e+04   -2.87383e+06    5.66123e+05   -2.30770e+06    8.10574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.07914e+02    1.54271e+02    4.35951e-06


DD  step 77009999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       77010000   154020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44141e+03    2.39428e+04    1.64790e+04    1.34917e+03   -4.19940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28925e+03    1.41452e+05    4.70765e+05   -2.77121e+04   -3.52571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95926e+04   -2.86832e+06    5.64756e+05   -2.30356e+06    8.10637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.07904e+02   -3.92467e+01    4.28239e-06


DD  step 77014999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       77015000   154030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60765e+03    2.40266e+04    1.65137e+04    1.47506e+03   -4.25836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33371e+03    1.40901e+05    4.71309e+05   -2.77216e+04   -3.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95780e+04   -2.86784e+06    5.65151e+05   -2.30269e+06    8.10699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.08046e+02   -8.18198e+00    4.45629e-06


DD  step 77019999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       77020000   154040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54590e+03    2.36767e+04    1.66678e+04    1.47886e+03   -4.10753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19682e+03    1.41117e+05    4.70895e+05   -2.77497e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92680e+04   -2.87190e+06    5.64729e+05   -2.30717e+06    8.10767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.08467e+02   -5.03869e+01    4.38572e-06


DD  step 77024999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       77025000   154050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76122e+03    2.41880e+04    1.65818e+04    1.42383e+03   -4.29769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21871e+03    1.41260e+05    4.73661e+05   -2.76776e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94424e+04   -2.86792e+06    5.64779e+05   -2.30314e+06    8.10840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.07387e+02    4.67578e+01    4.47426e-06


DD  step 77029999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       77030000   154060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53724e+03    2.39429e+04    1.66467e+04    1.49667e+03   -4.13507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29389e+03    1.41405e+05    4.74229e+05   -2.77630e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95792e+04   -2.87064e+06    5.67322e+05   -2.30332e+06    8.10904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.08667e+02    9.08283e+01    4.47816e-06


DD  step 77034999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       77035000   154070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53469e+03    2.39143e+04    1.64305e+04    1.47907e+03   -4.22078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26689e+03    1.41176e+05    4.72101e+05   -2.76957e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94223e+04   -2.86886e+06    5.67143e+05   -2.30172e+06    8.10970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.07657e+02    3.14565e+01    4.39785e-06


DD  step 77039999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       77040000   154080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55444e+03    2.40894e+04    1.65356e+04    1.46739e+03   -4.29579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22051e+03    1.41561e+05    4.74219e+05   -2.76587e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93444e+04   -2.86967e+06    5.67944e+05   -2.30172e+06    8.11037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11321e+02   -2.07104e+02    8.63567e+00    4.44261e-06


DD  step 77044999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       77045000   154090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34646e+03    2.40705e+04    1.66837e+04    1.40130e+03   -4.33257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24745e+03    1.41394e+05    4.72233e+05   -2.76426e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95572e+04   -2.87042e+06    5.63668e+05   -2.30675e+06    8.11107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08977e+02   -2.06863e+02   -4.71171e+01    4.42434e-06


DD  step 77049999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       77050000   154100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47040e+03    2.43253e+04    1.65096e+04    1.48177e+03   -4.35892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16021e+03    1.41540e+05    4.75546e+05   -2.76936e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92576e+04   -2.86927e+06    5.65472e+05   -2.30380e+06    8.11180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.07626e+02    7.12859e+01    4.30503e-06


DD  step 77054999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.551
           Step           Time
       77055000   154110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35436e+03    2.35519e+04    1.67621e+04    1.46256e+03   -4.29485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26033e+03    1.41567e+05    4.74096e+05   -2.77329e+04   -3.53375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94339e+04   -2.87329e+06    5.66983e+05   -2.30631e+06    8.11235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.08215e+02    3.47553e+01    4.37019e-06


DD  step 77059999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       77060000   154120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71385e+03    2.41062e+04    1.66913e+04    1.38618e+03   -4.21252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18567e+03    1.41236e+05    4.73230e+05   -2.77175e+04   -3.53307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93016e+04   -2.87315e+06    5.64392e+05   -2.30876e+06    8.11310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.07984e+02   -1.22194e+01    4.37853e-06


DD  step 77064999  vol min/aver 0.670  load imb.: force  3.4%  pme mesh/force 0.551
           Step           Time
       77065000   154130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51114e+03    2.40442e+04    1.68640e+04    1.41481e+03   -4.25400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18377e+03    1.41069e+05    4.71345e+05   -2.76978e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94903e+04   -2.87117e+06    5.65551e+05   -2.30562e+06    8.11369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.07689e+02   -8.31636e+01    4.29281e-06


DD  step 77069999  vol min/aver 0.664  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       77070000   154140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37168e+03    2.37946e+04    1.63760e+04    1.45250e+03   -4.17847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36077e+03    1.41172e+05    4.72411e+05   -2.77086e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94969e+04   -2.87080e+06    5.66796e+05   -2.30400e+06    8.11436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10692e+02   -2.07850e+02    3.33048e+01    4.36964e-06


DD  step 77074999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       77075000   154150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49134e+03    2.39748e+04    1.64960e+04    1.35593e+03   -4.19217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32311e+03    1.41087e+05    4.72579e+05   -2.77562e+04   -3.53096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94594e+04   -2.87214e+06    5.65110e+05   -2.30703e+06    8.11507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.08566e+02    2.03730e+01    4.28168e-06


DD  step 77079999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       77080000   154160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31520e+03    2.41739e+04    1.65358e+04    1.54539e+03   -4.17992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29509e+03    1.41065e+05    4.71087e+05   -2.77096e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95206e+04   -2.86870e+06    5.66046e+05   -2.30265e+06    8.11573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07865e+02    2.62174e+01    4.35789e-06


DD  step 77084999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       77085000   154170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70135e+03    2.43192e+04    1.65644e+04    1.42526e+03   -4.20443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26937e+03    1.40782e+05    4.74646e+05   -2.77256e+04   -3.53312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93339e+04   -2.87201e+06    5.67962e+05   -2.30405e+06    8.11638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11331e+02   -2.08105e+02    1.06332e+02    4.31336e-06


DD  step 77089999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       77090000   154180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46813e+03    2.40079e+04    1.65172e+04    1.41579e+03   -4.27729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40615e+03    1.40766e+05    4.70134e+05   -2.77123e+04   -3.52604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93316e+04   -2.86999e+06    5.66257e+05   -2.30373e+06    8.11705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.07906e+02   -3.64517e+01    4.32551e-06


DD  step 77094999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       77095000   154190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79522e+03    2.35311e+04    1.66150e+04    1.51017e+03   -4.18696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39067e+03    1.41710e+05    4.73514e+05   -2.77166e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96348e+04   -2.87159e+06    5.65685e+05   -2.30590e+06    8.11776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.07971e+02    8.01657e+00    4.40018e-06


DD  step 77099999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       77100000   154200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14398e+03    2.40761e+04    1.66105e+04    1.45382e+03   -4.34359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22671e+03    1.40535e+05    4.71121e+05   -2.77257e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91688e+04   -2.87142e+06    5.63463e+05   -2.30795e+06    8.11837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08865e+02   -2.08108e+02    1.08785e+01    4.50535e-06


DD  step 77104999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       77105000   154210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36817e+03    2.39606e+04    1.63995e+04    1.39553e+03   -4.31284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23812e+03    1.40968e+05    4.73681e+05   -2.77516e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96055e+04   -2.87406e+06    5.65208e+05   -2.30886e+06    8.11907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.08496e+02    1.47651e+01    4.44740e-06

Writing checkpoint, step 77109800 at Wed Sep 13 15:46:54 2023



DD  step 77109999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       77110000   154220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56585e+03    2.39289e+04    1.66743e+04    1.38837e+03   -4.36798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17414e+03    1.40668e+05    4.72722e+05   -2.76977e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94631e+04   -2.86921e+06    5.65234e+05   -2.30397e+06    8.11975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.07687e+02   -2.79633e-01    4.46736e-06


DD  step 77114999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.580
           Step           Time
       77115000   154230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45726e+03    2.39799e+04    1.64678e+04    1.49334e+03   -4.26611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29241e+03    1.40879e+05    4.73829e+05   -2.77115e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95077e+04   -2.87136e+06    5.64792e+05   -2.30657e+06    8.12044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.07895e+02    1.11562e+01    4.30255e-06


DD  step 77119999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       77120000   154240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30305e+03    2.45482e+04    1.65455e+04    1.50874e+03   -4.22189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25180e+03    1.40443e+05    4.72421e+05   -2.77594e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94821e+04   -2.86959e+06    5.66103e+05   -2.30349e+06    8.12111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.08613e+02    6.84964e+01    4.38380e-06


DD  step 77124999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       77125000   154250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63998e+03    2.38319e+04    1.63347e+04    1.38343e+03   -4.14148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28460e+03    1.41505e+05    4.71535e+05   -2.76251e+04   -3.52522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93454e+04   -2.86713e+06    5.65842e+05   -2.30129e+06    8.12178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.06602e+02   -7.54542e+01    4.39945e-06


DD  step 77129999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       77130000   154260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68497e+03    2.40488e+04    1.65371e+04    1.43484e+03   -4.24772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21940e+03    1.40875e+05    4.73662e+05   -2.77413e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95559e+04   -2.87075e+06    5.65234e+05   -2.30552e+06    8.12252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.08342e+02    1.40043e+01    4.36387e-06


DD  step 77134999  vol min/aver 0.655  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       77135000   154270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65635e+03    2.38002e+04    1.66100e+04    1.42344e+03   -4.29884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42710e+03    1.41020e+05    4.74268e+05   -2.77149e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95684e+04   -2.87017e+06    5.66477e+05   -2.30369e+06    8.12312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.07946e+02    8.79575e+01    4.37298e-06


DD  step 77139999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       77140000   154280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54081e+03    2.40678e+04    1.64284e+04    1.41788e+03   -4.39342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28901e+03    1.41201e+05    4.69552e+05   -2.77253e+04   -3.52439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94657e+04   -2.86855e+06    5.65246e+05   -2.30330e+06    8.12379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09843e+02   -2.08102e+02   -6.63083e+01    4.38574e-06


DD  step 77144999  vol min/aver 0.674  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       77145000   154290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15862e+03    2.39353e+04    1.66652e+04    1.53168e+03   -4.32388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38114e+03    1.41117e+05    4.70006e+05   -2.77032e+04   -3.52476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93915e+04   -2.86860e+06    5.66855e+05   -2.30175e+06    8.12443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.07770e+02    4.43210e+01    4.45570e-06


DD  step 77149999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       77150000   154300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64978e+03    2.43296e+04    1.63987e+04    1.40689e+03   -4.30737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13705e+03    1.40706e+05    4.72428e+05   -2.76605e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93464e+04   -2.86958e+06    5.67902e+05   -2.30168e+06    8.12509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11298e+02   -2.07131e+02   -4.57631e+01    4.54196e-06


DD  step 77154999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       77155000   154310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50740e+03    2.46413e+04    1.65278e+04    1.40504e+03   -4.16155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26644e+03    1.41219e+05    4.71547e+05   -2.77220e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92794e+04   -2.86875e+06    5.67157e+05   -2.30159e+06    8.12583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.08052e+02   -2.85436e+01    4.45423e-06


DD  step 77159999  vol min/aver 0.692  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       77160000   154320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76755e+03    2.40569e+04    1.65454e+04    1.34491e+03   -4.30461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09156e+03    1.41190e+05    4.72299e+05   -2.77409e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93857e+04   -2.87268e+06    5.67615e+05   -2.30507e+06    8.12650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.08336e+02   -1.60707e+01    4.38461e-06


DD  step 77164999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       77165000   154330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38282e+03    2.42055e+04    1.63632e+04    1.33648e+03   -4.29897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34534e+03    1.40993e+05    4.72161e+05   -2.77059e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95023e+04   -2.86926e+06    5.63484e+05   -2.30578e+06    8.12715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08877e+02   -2.07810e+02    1.14395e+01    4.51184e-06


DD  step 77169999  vol min/aver 0.661  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       77170000   154340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27344e+03    2.40363e+04    1.64306e+04    1.35871e+03   -4.27537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26703e+03    1.40855e+05    4.73160e+05   -2.77069e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93967e+04   -2.87104e+06    5.64661e+05   -2.30638e+06    8.12782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.07825e+02   -1.28149e+01    4.42681e-06


DD  step 77174999  vol min/aver 0.667  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       77175000   154350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74549e+03    2.37632e+04    1.64628e+04    1.39741e+03   -4.31878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23455e+03    1.41268e+05    4.72486e+05   -2.77417e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95068e+04   -2.87127e+06    5.66017e+05   -2.30525e+06    8.12852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08347e+02   -4.11215e+01    4.40226e-06


DD  step 77179999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       77180000   154360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88763e+03    2.40511e+04    1.64922e+04    1.44600e+03   -4.22350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18513e+03    1.40792e+05    4.75077e+05   -2.77182e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92730e+04   -2.87112e+06    5.65442e+05   -2.30568e+06    8.12918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.07996e+02    2.80155e+01    4.38274e-06


DD  step 77184999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       77185000   154370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69483e+03    2.39928e+04    1.64689e+04    1.40198e+03   -4.29700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37581e+03    1.41135e+05    4.69473e+05   -2.77445e+04   -3.52346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94028e+04   -2.86756e+06    5.63674e+05   -2.30388e+06    8.12986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.08389e+02   -9.86742e+00    4.45016e-06


DD  step 77189999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       77190000   154380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59021e+03    2.39127e+04    1.66255e+04    1.42477e+03   -4.24159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20729e+03    1.40908e+05    4.68550e+05   -2.76841e+04   -3.52373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.86899e+06    5.63162e+05   -2.30582e+06    8.13053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08700e+02   -2.07483e+02   -1.19917e+02    4.37228e-06


DD  step 77194999  vol min/aver 0.676  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       77195000   154390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63918e+03    2.39248e+04    1.65183e+04    1.39806e+03   -4.19744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31884e+03    1.41146e+05    4.73768e+05   -2.77368e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95391e+04   -2.87075e+06    5.65496e+05   -2.30525e+06    8.13118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.08273e+02    5.02199e+01    4.32695e-06


DD  step 77199999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       77200000   154400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47784e+03    2.37951e+04    1.65671e+04    1.38320e+03   -4.28246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23298e+03    1.40672e+05    4.73136e+05   -2.77707e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95012e+04   -2.87119e+06    5.65240e+05   -2.30595e+06    8.13178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.08782e+02   -1.57167e+01    4.38554e-06


DD  step 77204999  vol min/aver 0.654  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       77205000   154410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70894e+03    2.41983e+04    1.64016e+04    1.31489e+03   -4.20737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22579e+03    1.40919e+05    4.71347e+05   -2.76987e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94568e+04   -2.87184e+06    5.65049e+05   -2.30680e+06    8.13246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.07702e+02   -3.69920e+01    4.49607e-06


DD  step 77209999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       77210000   154420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60843e+03    2.37041e+04    1.66445e+04    1.43312e+03   -4.32837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24792e+03    1.41509e+05    4.73956e+05   -2.77315e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95230e+04   -2.87104e+06    5.66596e+05   -2.30445e+06    8.13311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.08195e+02    5.54101e+01    4.43280e-06


DD  step 77214999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       77215000   154430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27102e+03    2.37269e+04    1.66799e+04    1.50979e+03   -4.21098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23109e+03    1.40731e+05    4.73220e+05   -2.77682e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94955e+04   -2.87216e+06    5.65653e+05   -2.30651e+06    8.13372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.08745e+02    5.42195e+01    4.43942e-06


DD  step 77219999  vol min/aver 0.678  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       77220000   154440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33949e+03    2.41131e+04    1.63776e+04    1.39058e+03   -4.41759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37418e+03    1.41400e+05    4.72234e+05   -2.77111e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94046e+04   -2.87196e+06    5.64040e+05   -2.30792e+06    8.13444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09182e+02   -2.07889e+02   -6.91235e+00    4.36224e-06


DD  step 77224999  vol min/aver 0.693  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       77225000   154450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80294e+03    2.38465e+04    1.67153e+04    1.47212e+03   -4.25464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18471e+03    1.40913e+05    4.72734e+05   -2.77335e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92678e+04   -2.87205e+06    5.64841e+05   -2.30721e+06    8.13511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.08224e+02   -3.37517e+01    4.43000e-06


DD  step 77229999  vol min/aver 0.652  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       77230000   154460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08246e+03    2.42286e+04    1.63606e+04    1.54120e+03   -4.32680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09987e+03    1.41169e+05    4.73010e+05   -2.77472e+04   -3.53463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93782e+04   -2.87583e+06    5.65159e+05   -2.31067e+06    8.13571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.08430e+02   -2.75527e+01    4.34833e-06


DD  step 77234999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       77235000   154470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70571e+03    2.40019e+04    1.65288e+04    1.34183e+03   -4.26318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12921e+03    1.40825e+05    4.73671e+05   -2.77265e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95900e+04   -2.87083e+06    5.65993e+05   -2.30484e+06    8.13644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.08119e+02    6.77193e+00    4.36187e-06

Writing checkpoint, step 77239750 at Wed Sep 13 16:01:54 2023



DD  step 77239999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.573
           Step           Time
       77240000   154480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40078e+03    2.39245e+04    1.64019e+04    1.42805e+03   -4.30088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29222e+03    1.40955e+05    4.70664e+05   -2.76592e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95660e+04   -2.87043e+06    5.66556e+05   -2.30387e+06    8.13709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10560e+02   -2.07112e+02   -5.32974e+01    4.44002e-06


DD  step 77244999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       77245000   154490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53381e+03    2.38169e+04    1.67359e+04    1.47999e+03   -4.39476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29046e+03    1.41293e+05    4.74138e+05   -2.77273e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96165e+04   -2.86788e+06    5.65972e+05   -2.30191e+06    8.13777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.08131e+02    8.77589e+01    4.32867e-06


DD  step 77249999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       77250000   154500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46034e+03    2.41591e+04    1.64595e+04    1.53819e+03   -4.28195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34171e+03    1.40527e+05    4.69612e+05   -2.77388e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94366e+04   -2.87169e+06    5.65685e+05   -2.30600e+06    8.13837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.08304e+02   -5.66930e+01    4.44574e-06


DD  step 77254999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       77255000   154510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36953e+03    2.40563e+04    1.66142e+04    1.46555e+03   -4.37080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23515e+03    1.40962e+05    4.75088e+05   -2.77734e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93833e+04   -2.87300e+06    5.64754e+05   -2.30825e+06    8.13909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.08823e+02    9.80006e+01    4.39445e-06


DD  step 77259999  vol min/aver 0.661  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       77260000   154520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38788e+03    2.38922e+04    1.65999e+04    1.44231e+03   -4.26250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37184e+03    1.41084e+05    4.71766e+05   -2.76815e+04   -3.52586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94101e+04   -2.86785e+06    5.65063e+05   -2.30279e+06    8.13972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.07444e+02   -6.33650e+00    4.36777e-06


DD  step 77264999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       77265000   154530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58266e+03    2.36211e+04    1.65031e+04    1.40851e+03   -4.38935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17177e+03    1.40962e+05    4.77075e+05   -2.77104e+04   -3.53572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94669e+04   -2.87303e+06    5.66426e+05   -2.30660e+06    8.14039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.07878e+02    6.90637e+01    4.41205e-06


DD  step 77269999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       77270000   154540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68492e+03    2.34304e+04    1.67613e+04    1.43833e+03   -4.33925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22345e+03    1.40624e+05    4.77290e+05   -2.77734e+04   -3.53775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92359e+04   -2.87517e+06    5.65461e+05   -2.30971e+06    8.14108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.08823e+02    6.93813e+01    4.34214e-06


DD  step 77274999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       77275000   154550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57361e+03    2.39353e+04    1.66399e+04    1.42112e+03   -4.23803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21996e+03    1.40886e+05    4.73654e+05   -2.76901e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97606e+04   -2.86983e+06    5.63466e+05   -2.30636e+06    8.14176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08867e+02   -2.07574e+02   -3.60535e+01    4.33784e-06


DD  step 77279999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       77280000   154560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49712e+03    2.40100e+04    1.65240e+04    1.39262e+03   -4.29568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32614e+03    1.41187e+05    4.70110e+05   -2.77534e+04   -3.52422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93869e+04   -2.86783e+06    5.63981e+05   -2.30385e+06    8.14241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.08522e+02   -2.44305e+01    4.48326e-06


DD  step 77284999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       77285000   154570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47044e+03    2.39085e+04    1.66134e+04    1.48727e+03   -4.39360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40765e+03    1.40552e+05    4.72181e+05   -2.76842e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96774e+04   -2.86851e+06    5.65675e+05   -2.30283e+06    8.14306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.07485e+02    4.16456e+01    4.53564e-06


DD  step 77289999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       77290000   154580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40739e+03    2.39676e+04    1.65584e+04    1.49006e+03   -4.26668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21512e+03    1.41326e+05    4.71132e+05   -2.77818e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97173e+04   -2.87164e+06    5.66240e+05   -2.30540e+06    8.14375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.08949e+02   -1.69960e+01    4.48031e-06


DD  step 77294999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       77295000   154590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60743e+03    2.38534e+04    1.66101e+04    1.46957e+03   -4.26890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34557e+03    1.41582e+05    4.71384e+05   -2.77003e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94591e+04   -2.86762e+06    5.66308e+05   -2.30131e+06    8.14439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.07727e+02   -9.19342e+00    4.41397e-06


DD  step 77299999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       77300000   154600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69336e+03    2.39229e+04    1.64488e+04    1.47918e+03   -4.32154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25565e+03    1.41378e+05    4.71490e+05   -2.77085e+04   -3.52632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94691e+04   -2.86821e+06    5.65766e+05   -2.30244e+06    8.14506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.07849e+02   -1.22233e+01    4.48044e-06


DD  step 77304999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       77305000   154610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75617e+03    2.37717e+04    1.63028e+04    1.51838e+03   -4.30937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04242e+03    1.40682e+05    4.72063e+05   -2.77053e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94018e+04   -2.87307e+06    5.65798e+05   -2.30727e+06    8.14570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10145e+02   -2.07801e+02   -1.21465e+02    4.60929e-06


DD  step 77309999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       77310000   154620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65405e+03    2.41323e+04    1.64449e+04    1.42276e+03   -4.33934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22405e+03    1.41161e+05    4.71274e+05   -2.77005e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97300e+04   -2.87035e+06    5.68539e+05   -2.30181e+06    8.14637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11647e+02   -2.07729e+02   -5.46454e+01    4.48060e-06


DD  step 77314999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       77315000   154630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58495e+03    2.39357e+04    1.64835e+04    1.41920e+03   -4.34524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25446e+03    1.41285e+05    4.73843e+05   -2.77594e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95355e+04   -2.87125e+06    5.65640e+05   -2.30561e+06    8.14705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.08613e+02    5.04669e+01    4.33047e-06


DD  step 77319999  vol min/aver 0.645  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       77320000   154640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38423e+03    2.40088e+04    1.66997e+04    1.32708e+03   -4.41052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27456e+03    1.40211e+05    4.71011e+05   -2.77129e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93705e+04   -2.87520e+06    5.66019e+05   -2.30918e+06    8.14774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.07916e+02   -3.11425e+01    4.54619e-06


DD  step 77324999  vol min/aver 0.646  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       77325000   154650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60490e+03    2.34001e+04    1.67168e+04    1.46030e+03   -4.47785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23580e+03    1.41180e+05    4.73186e+05   -2.77684e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95803e+04   -2.87233e+06    5.65481e+05   -2.30685e+06    8.14841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.08748e+02    1.45820e+01    4.58370e-06


DD  step 77329999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       77330000   154660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43667e+03    2.34603e+04    1.65257e+04    1.39363e+03   -4.33642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22704e+03    1.41556e+05    4.74942e+05   -2.77391e+04   -3.53584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94550e+04   -2.87492e+06    5.64717e+05   -2.31021e+06    8.14904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.08309e+02    1.44430e+01    4.33016e-06


DD  step 77334999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       77335000   154670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44833e+03    2.34734e+04    1.65511e+04    1.55251e+03   -4.25669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15773e+03    1.40840e+05    4.70728e+05   -2.77174e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91277e+04   -2.87499e+06    5.64413e+05   -2.31058e+06    8.14974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.07983e+02   -8.26791e+01    4.47295e-06


DD  step 77339999  vol min/aver 0.668  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       77340000   154680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39224e+03    2.38910e+04    1.66402e+04    1.37181e+03   -4.17806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25132e+03    1.41296e+05    4.72591e+05   -2.76815e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93977e+04   -2.87055e+06    5.63360e+05   -2.30719e+06    8.15037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08808e+02   -2.07445e+02    6.07405e+00    4.42217e-06


DD  step 77344999  vol min/aver 0.648  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       77345000   154690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33408e+03    2.36765e+04    1.62985e+04    1.45681e+03   -4.12794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34064e+03    1.41093e+05    4.71704e+05   -2.76726e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95678e+04   -2.86922e+06    5.65449e+05   -2.30377e+06    8.15101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.07312e+02   -6.14316e+00    4.39381e-06


DD  step 77349999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       77350000   154700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26177e+03    2.38979e+04    1.64630e+04    1.37925e+03   -4.27025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38723e+03    1.40788e+05    4.72874e+05   -2.76377e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93833e+04   -2.87022e+06    5.65653e+05   -2.30456e+06    8.15167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.06790e+02   -9.58549e+00    4.38399e-06


DD  step 77354999  vol min/aver 0.647  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       77355000   154710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75804e+03    2.38585e+04    1.65022e+04    1.39511e+03   -4.28993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23857e+03    1.40894e+05    4.73183e+05   -2.77478e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96078e+04   -2.86881e+06    5.67413e+05   -2.30140e+06    8.15236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11030e+02   -2.08438e+02    2.15400e+01    4.40050e-06


DD  step 77359999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       77360000   154720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50512e+03    2.36524e+04    1.66221e+04    1.42754e+03   -4.24161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29544e+03    1.41116e+05    4.71761e+05   -2.77341e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94499e+04   -2.87065e+06    5.64940e+05   -2.30571e+06    8.15305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.08233e+02   -3.88374e+01    4.44694e-06


DD  step 77364999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       77365000   154730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30633e+03    2.41399e+04    1.65148e+04    1.53563e+03   -4.34278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29082e+03    1.40826e+05    4.75288e+05   -2.77205e+04   -3.53400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96287e+04   -2.87254e+06    5.64669e+05   -2.30787e+06    8.15372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.08029e+02    1.03129e+02    4.52209e-06

Writing checkpoint, step 77369750 at Wed Sep 13 16:16:54 2023



DD  step 77369999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       77370000   154740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46114e+03    2.43808e+04    1.67775e+04    1.36948e+03   -4.27154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26374e+03    1.40941e+05    4.72894e+05   -2.77193e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96400e+04   -2.87070e+06    5.64899e+05   -2.30580e+06    8.15440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.08012e+02    4.64077e+01    4.34838e-06


DD  step 77374999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       77375000   154750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46035e+03    2.41843e+04    1.64608e+04    1.41948e+03   -4.25443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28251e+03    1.40584e+05    4.73566e+05   -2.76812e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96244e+04   -2.87002e+06    5.65602e+05   -2.30442e+06    8.15504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.07440e+02    6.51807e+01    4.35951e-06


DD  step 77379999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       77380000   154760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26289e+03    2.40956e+04    1.66250e+04    1.44316e+03   -4.26583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14078e+03    1.40836e+05    4.70301e+05   -2.76955e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92507e+04   -2.87192e+06    5.65863e+05   -2.30605e+06    8.15569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.07655e+02   -7.83616e+01    4.50540e-06


DD  step 77384999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       77385000   154770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66746e+03    2.40629e+04    1.66866e+04    1.47910e+03   -4.27501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23431e+03    1.41103e+05    4.74006e+05   -2.77054e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94305e+04   -2.87098e+06    5.63984e+05   -2.30700e+06    8.15640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.07803e+02    4.23560e+00    4.42783e-06


DD  step 77389999  vol min/aver 0.667  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       77390000   154780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65325e+03    2.40622e+04    1.66806e+04    1.49592e+03   -4.35660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27884e+03    1.41129e+05    4.73255e+05   -2.77174e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93740e+04   -2.87026e+06    5.64945e+05   -2.30532e+06    8.15706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.07983e+02    2.04973e+01    4.35334e-06


DD  step 77394999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       77395000   154790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42359e+03    2.38997e+04    1.66714e+04    1.48132e+03   -4.25963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14708e+03    1.40913e+05    4.72706e+05   -2.76818e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98012e+04   -2.87072e+06    5.64340e+05   -2.30638e+06    8.15773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.07450e+02   -4.42908e+01    4.32626e-06


DD  step 77399999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       77400000   154800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90174e+03    2.37920e+04    1.67301e+04    1.41440e+03   -4.21566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16147e+03    1.40651e+05    4.70396e+05   -2.77034e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92706e+04   -2.86875e+06    5.65502e+05   -2.30324e+06    8.15834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.07773e+02   -7.88766e+01    4.56372e-06


DD  step 77404999  vol min/aver 0.644  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       77405000   154810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62287e+03    2.42501e+04    1.66985e+04    1.42585e+03   -4.33294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28227e+03    1.41202e+05    4.72712e+05   -2.76996e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96278e+04   -2.86748e+06    5.65999e+05   -2.30148e+06    8.15906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.07716e+02    4.50229e+01    4.32786e-06


DD  step 77409999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       77410000   154820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64184e+03    2.44384e+04    1.68320e+04    1.38274e+03   -4.35343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24141e+03    1.40614e+05    4.73422e+05   -2.77353e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95452e+04   -2.87156e+06    5.64152e+05   -2.30741e+06    8.15977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.08252e+02   -3.15211e+00    4.45989e-06


DD  step 77414999  vol min/aver 0.672  load imb.: force  1.9%  pme mesh/force 0.573
           Step           Time
       77415000   154830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48380e+03    2.42601e+04    1.65463e+04    1.46351e+03   -4.17354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22275e+03    1.40204e+05    4.69125e+05   -2.76348e+04   -3.52522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93644e+04   -2.87035e+06    5.67185e+05   -2.30317e+06    8.16043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10906e+02   -2.06746e+02   -1.13304e+02    4.30240e-06


DD  step 77419999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       77420000   154840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48293e+03    2.43683e+04    1.64163e+04    1.37385e+03   -4.26789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26389e+03    1.40981e+05    4.71526e+05   -2.76516e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95449e+04   -2.86816e+06    5.64152e+05   -2.30401e+06    8.16115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09243e+02   -2.06998e+02   -2.71803e+01    4.36955e-06


DD  step 77424999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       77425000   154850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45496e+03    2.42106e+04    1.63380e+04    1.44864e+03   -4.39793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14115e+03    1.41117e+05    4.71254e+05   -2.77055e+04   -3.52575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95090e+04   -2.86838e+06    5.65810e+05   -2.30257e+06    8.16181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.07805e+02   -5.80251e+01    4.39884e-06


DD  step 77429999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       77430000   154860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62870e+03    2.43577e+04    1.65882e+04    1.46508e+03   -4.39627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24075e+03    1.40889e+05    4.72587e+05   -2.76635e+04   -3.52549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95332e+04   -2.86626e+06    5.66394e+05   -2.29986e+06    8.16246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.07176e+02    4.18368e+01    4.54505e-06


DD  step 77434999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       77435000   154870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54799e+03    2.40112e+04    1.66064e+04    1.48577e+03   -4.24051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26985e+03    1.41274e+05    4.72629e+05   -2.77143e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93898e+04   -2.87224e+06    5.69267e+05   -2.30297e+06    8.16313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12047e+02   -2.07936e+02   -2.45332e+01    4.33615e-06


DD  step 77439999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       77440000   154880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37744e+03    2.38287e+04    1.64919e+04    1.38605e+03   -4.37953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25808e+03    1.41193e+05    4.72155e+05   -2.76898e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95989e+04   -2.86953e+06    5.64909e+05   -2.30462e+06    8.16380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.07569e+02    2.88817e+00    4.40894e-06


DD  step 77444999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       77445000   154890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51766e+03    2.39378e+04    1.66228e+04    1.42528e+03   -4.41025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27260e+03    1.40985e+05    4.72563e+05   -2.77431e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94395e+04   -2.87401e+06    5.63363e+05   -2.31065e+06    8.16448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08810e+02   -2.08369e+02   -5.63545e+00    4.29125e-06


DD  step 77449999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       77450000   154900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32939e+03    2.34749e+04    1.64465e+04    1.43024e+03   -4.30088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21771e+03    1.41123e+05    4.75057e+05   -2.76535e+04   -3.53514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95456e+04   -2.87447e+06    5.62947e+05   -2.31153e+06    8.16516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08582e+02   -2.07026e+02   -6.56650e+00    4.31993e-06


DD  step 77454999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       77455000   154910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67507e+03    2.45372e+04    1.65961e+04    1.48495e+03   -4.20915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30577e+03    1.40554e+05    4.75727e+05   -2.77628e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95702e+04   -2.87002e+06    5.67200e+05   -2.30282e+06    8.16584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10914e+02   -2.08665e+02    1.37303e+02    4.45862e-06


DD  step 77459999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       77460000   154920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36938e+03    2.39504e+04    1.64980e+04    1.44404e+03   -4.25347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28035e+03    1.40996e+05    4.71146e+05   -2.77173e+04   -3.52615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94763e+04   -2.86896e+06    5.66131e+05   -2.30283e+06    8.16644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.07982e+02   -1.27617e+01    4.43102e-06


DD  step 77464999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       77465000   154930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83157e+03    2.43003e+04    1.64118e+04    1.34762e+03   -4.33543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21372e+03    1.41090e+05    4.71948e+05   -2.77234e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94087e+04   -2.87169e+06    5.65122e+05   -2.30657e+06    8.16718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.08073e+02   -9.31670e+00    4.42842e-06


DD  step 77469999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       77470000   154940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64078e+03    2.39496e+04    1.63455e+04    1.36383e+03   -4.19541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35942e+03    1.40408e+05    4.74878e+05   -2.77486e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93741e+04   -2.87095e+06    5.64244e+05   -2.30670e+06    8.16779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.08451e+02    6.13318e+01    4.40430e-06


DD  step 77474999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       77475000   154950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55433e+03    2.42854e+04    1.63602e+04    1.46250e+03   -4.30975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31998e+03    1.40659e+05    4.73103e+05   -2.76887e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94792e+04   -2.86988e+06    5.63526e+05   -2.30635e+06    8.16847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08900e+02   -2.07553e+02   -1.37072e+01    4.38368e-06


DD  step 77479999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       77480000   154960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78335e+03    2.41491e+04    1.67411e+04    1.43122e+03   -4.23377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30869e+03    1.40228e+05    4.72371e+05   -2.77216e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93371e+04   -2.86759e+06    5.65545e+05   -2.30204e+06    8.16915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.08046e+02    2.18411e+00    4.34130e-06


DD  step 77484999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       77485000   154970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59640e+03    2.39329e+04    1.65136e+04    1.52498e+03   -4.26929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28551e+03    1.40918e+05    4.71571e+05   -2.77544e+04   -3.52681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94961e+04   -2.86899e+06    5.64754e+05   -2.30424e+06    8.16982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.08538e+02   -2.02482e+01    4.26023e-06


DD  step 77489999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       77490000   154980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58536e+03    2.38436e+04    1.64937e+04    1.43511e+03   -4.25023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25135e+03    1.41006e+05    4.71414e+05   -2.76942e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94096e+04   -2.87011e+06    5.65764e+05   -2.30435e+06    8.17043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.07635e+02   -1.07458e+02    4.36240e-06


DD  step 77494999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       77495000   154990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42460e+03    2.40353e+04    1.65610e+04    1.48780e+03   -4.22990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25596e+03    1.40610e+05    4.72449e+05   -2.76952e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95090e+04   -2.87049e+06    5.65278e+05   -2.30521e+06    8.17110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.07650e+02   -2.40614e+01    4.50012e-06

Writing checkpoint, step 77499800 at Wed Sep 13 16:31:54 2023



DD  step 77499999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       77500000   155000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32056e+03    2.37731e+04    1.64029e+04    1.37626e+03   -4.29269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28368e+03    1.40913e+05    4.72741e+05   -2.77145e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95479e+04   -2.87220e+06    5.63311e+05   -2.30889e+06    8.17177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08782e+02   -2.07940e+02   -2.88382e+00    4.50420e-06


DD  step 77504999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       77505000   155010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51143e+03    2.37406e+04    1.65377e+04    1.34867e+03   -4.38543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32817e+03    1.40856e+05    4.73494e+05   -2.76758e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96263e+04   -2.87114e+06    5.65515e+05   -2.30562e+06    8.17244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.07359e+02    7.07962e+00    4.42473e-06


DD  step 77509999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       77510000   155020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42179e+03    2.38794e+04    1.64785e+04    1.41417e+03   -4.35933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25086e+03    1.40749e+05    4.73435e+05   -2.77007e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94165e+04   -2.86978e+06    5.64838e+05   -2.30494e+06    8.17313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.07732e+02    7.06097e+00    4.38469e-06


DD  step 77514999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       77515000   155030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60807e+03    2.40897e+04    1.63397e+04    1.35824e+03   -4.37031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32345e+03    1.40960e+05    4.75611e+05   -2.76914e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93414e+04   -2.87011e+06    5.65894e+05   -2.30422e+06    8.17380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.07593e+02    7.30508e+01    4.31422e-06


DD  step 77519999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       77520000   155040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62194e+03    2.39627e+04    1.67221e+04    1.41692e+03   -4.23405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39895e+03    1.40925e+05    4.75367e+05   -2.77503e+04   -3.53273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95869e+04   -2.87071e+06    5.66540e+05   -2.30417e+06    8.17447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.08476e+02    1.54372e+02    4.33006e-06


DD  step 77524999  vol min/aver 0.683  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       77525000   155050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27565e+03    2.36368e+04    1.65921e+04    1.37528e+03   -4.28502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37377e+03    1.40876e+05    4.72454e+05   -2.77317e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97754e+04   -2.87083e+06    5.65942e+05   -2.30488e+06    8.17509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.08197e+02    4.88169e+01    4.64314e-06


DD  step 77529999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       77530000   155060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39597e+03    2.45451e+04    1.64295e+04    1.41180e+03   -4.39326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19249e+03    1.40762e+05    4.73967e+05   -2.77067e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93533e+04   -2.87101e+06    5.63833e+05   -2.30718e+06    8.17582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09068e+02   -2.07823e+02    4.12523e+01    4.35874e-06


DD  step 77534999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       77535000   155070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42918e+03    2.40234e+04    1.65857e+04    1.48713e+03   -4.32776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30658e+03    1.40726e+05    4.71111e+05   -2.76821e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94648e+04   -2.87311e+06    5.64842e+05   -2.30827e+06    8.17647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.07455e+02   -9.79033e+01    4.40395e-06


DD  step 77539999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       77540000   155080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62295e+03    2.41036e+04    1.65546e+04    1.38553e+03   -4.38150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15553e+03    1.41193e+05    4.73992e+05   -2.77096e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93386e+04   -2.87084e+06    5.64841e+05   -2.30600e+06    8.17715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07866e+02    1.70291e+01    4.30963e-06


DD  step 77544999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       77545000   155090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74545e+03    2.41685e+04    1.66588e+04    1.42873e+03   -4.20310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37616e+03    1.40698e+05    4.69761e+05   -2.76973e+04   -3.52396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94996e+04   -2.86753e+06    5.65286e+05   -2.30224e+06    8.17784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.07681e+02   -7.00370e+01    4.33271e-06


DD  step 77549999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       77550000   155100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28595e+03    2.42963e+04    1.65479e+04    1.49789e+03   -4.28471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20191e+03    1.40670e+05    4.73267e+05   -2.77522e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95353e+04   -2.87069e+06    5.65601e+05   -2.30508e+06    8.17845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.08505e+02    5.04861e+01    4.49161e-06


DD  step 77554999  vol min/aver 0.689  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       77555000   155110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74308e+03    2.42257e+04    1.66047e+04    1.49665e+03   -4.24936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34250e+03    1.40973e+05    4.73437e+05   -2.77592e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94642e+04   -2.86882e+06    5.66406e+05   -2.30242e+06    8.17915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.08610e+02    6.75697e+01    4.36344e-06


DD  step 77559999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       77560000   155120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69857e+03    2.36848e+04    1.65886e+04    1.39761e+03   -4.31916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16783e+03    1.40806e+05    4.79291e+05   -2.77143e+04   -3.53766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93421e+04   -2.87271e+06    5.63747e+05   -2.30897e+06    8.17981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09021e+02   -2.07937e+02    8.67299e+01    4.40886e-06


DD  step 77564999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       77565000   155130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50825e+03    2.39687e+04    1.65347e+04    1.38469e+03   -4.25888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26004e+03    1.41226e+05    4.71812e+05   -2.77150e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94861e+04   -2.87118e+06    5.65433e+05   -2.30574e+06    8.18041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.07947e+02   -3.23239e+01    4.43480e-06


DD  step 77569999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       77570000   155140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73126e+03    2.41018e+04    1.65581e+04    1.43671e+03   -4.28936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20341e+03    1.41199e+05    4.73259e+05   -2.77148e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94550e+04   -2.86982e+06    5.66974e+05   -2.30285e+06    8.18108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.07945e+02    4.91182e+01    4.50756e-06


DD  step 77574999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       77575000   155150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64315e+03    2.37919e+04    1.65347e+04    1.37140e+03   -4.26946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30607e+03    1.41134e+05    4.69230e+05   -2.76749e+04   -3.52516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.86972e+06    5.66193e+05   -2.30353e+06    8.18171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.07347e+02   -1.31230e+02    4.33973e-06


DD  step 77579999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       77580000   155160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43352e+03    2.42802e+04    1.65677e+04    1.38446e+03   -4.18699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18059e+03    1.40902e+05    4.73123e+05   -2.77737e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93969e+04   -2.87407e+06    5.65351e+05   -2.30872e+06    8.18247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.08828e+02    1.27342e+01    4.29347e-06


DD  step 77584999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.612
           Step           Time
       77585000   155170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25428e+03    2.41161e+04    1.63954e+04    1.59039e+03   -4.49159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23412e+03    1.41218e+05    4.74773e+05   -2.76357e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94924e+04   -2.87018e+06    5.66090e+05   -2.30409e+06    8.18310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.06760e+02   -1.53875e+01    4.36452e-06


DD  step 77589999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       77590000   155180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42913e+03    2.40851e+04    1.63630e+04    1.46101e+03   -4.28682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22688e+03    1.41202e+05    4.74724e+05   -2.77331e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94754e+04   -2.87074e+06    5.65953e+05   -2.30478e+06    8.18377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.08219e+02    4.91143e+01    4.42892e-06


DD  step 77594999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       77595000   155190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35948e+03    2.41887e+04    1.64411e+04    1.48458e+03   -4.23581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17129e+03    1.41022e+05    4.72049e+05   -2.76985e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93830e+04   -2.86931e+06    5.65878e+05   -2.30343e+06    8.18439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.07700e+02   -4.14249e+00    4.38138e-06


DD  step 77599999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       77600000   155200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44040e+03    2.38834e+04    1.66096e+04    1.47888e+03   -4.34650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30094e+03    1.41166e+05    4.68953e+05   -2.76780e+04   -3.52309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93628e+04   -2.86792e+06    5.65563e+05   -2.30236e+06    8.18508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.07393e+02   -3.70536e+01    4.49536e-06


DD  step 77604999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       77605000   155210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57544e+03    2.38077e+04    1.64454e+04    1.43698e+03   -4.34267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04461e+03    1.40576e+05    4.75557e+05   -2.77220e+04   -3.53339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93911e+04   -2.87263e+06    5.64116e+05   -2.30851e+06    8.18574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09223e+02   -2.08051e+02    1.86655e+00    4.42148e-06


DD  step 77609999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       77610000   155220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62481e+03    2.41591e+04    1.63540e+04    1.41748e+03   -4.48494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30759e+03    1.41468e+05    4.71968e+05   -2.77385e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95844e+04   -2.86817e+06    5.65568e+05   -2.30260e+06    8.18646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.08300e+02   -1.00150e+01    4.36696e-06


DD  step 77614999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       77615000   155230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81166e+03    2.37912e+04    1.64775e+04    1.47778e+03   -4.37752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22152e+03    1.41058e+05    4.71066e+05   -2.76725e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97646e+04   -2.86898e+06    5.64069e+05   -2.30491e+06    8.18712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.07310e+02   -7.17351e+01    4.29244e-06


DD  step 77619999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       77620000   155240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44764e+03    2.37728e+04    1.65253e+04    1.41872e+03   -4.22383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35052e+03    1.40790e+05    4.72336e+05   -2.76286e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95780e+04   -2.87049e+06    5.66417e+05   -2.30408e+06    8.18778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10484e+02   -2.06654e+02   -4.27990e+01    4.34980e-06


DD  step 77624999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       77625000   155250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45736e+03    2.39386e+04    1.64819e+04    1.45858e+03   -4.25450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30436e+03    1.40863e+05    4.72340e+05   -2.77027e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96534e+04   -2.87068e+06    5.65971e+05   -2.30471e+06    8.18844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.07763e+02    1.71686e+00    4.45164e-06

Writing checkpoint, step 77629850 at Wed Sep 13 16:46:54 2023



DD  step 77629999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       77630000   155260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23291e+03    2.42185e+04    1.63559e+04    1.45902e+03   -4.38907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30641e+03    1.40366e+05    4.71709e+05   -2.77068e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95070e+04   -2.87122e+06    5.61859e+05   -2.30936e+06    8.18916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07986e+02   -2.07824e+02   -3.61553e+01    4.42080e-06


DD  step 77634999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       77635000   155270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53760e+03    2.35507e+04    1.65237e+04    1.50189e+03   -4.23466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37366e+03    1.40897e+05    4.72465e+05   -2.76978e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95014e+04   -2.86979e+06    5.63880e+05   -2.30591e+06    8.18979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.07689e+02    2.53868e+01    4.45549e-06


DD  step 77639999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       77640000   155280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50669e+03    2.42219e+04    1.65757e+04    1.45134e+03   -4.26106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21795e+03    1.40934e+05    4.74577e+05   -2.76839e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94916e+04   -2.86849e+06    5.65585e+05   -2.30291e+06    8.19049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.07481e+02    4.44187e+01    4.41938e-06


DD  step 77644999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       77645000   155290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47676e+03    2.42879e+04    1.65988e+04    1.45189e+03   -4.16931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15316e+03    1.40775e+05    4.71045e+05   -2.76539e+04   -3.52509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96113e+04   -2.86752e+06    5.64993e+05   -2.30252e+06    8.19115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.07032e+02   -3.23970e+01    4.51612e-06


DD  step 77649999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       77650000   155300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36425e+03    2.38552e+04    1.65021e+04    1.39440e+03   -4.21099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29287e+03    1.41012e+05    4.71907e+05   -2.77081e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.87037e+06    5.66146e+05   -2.30422e+06    8.19183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.07844e+02   -3.12361e+01    4.44125e-06


DD  step 77654999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       77655000   155310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49810e+03    2.38719e+04    1.65606e+04    1.38751e+03   -4.21097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10935e+03    1.40966e+05    4.77215e+05   -2.77029e+04   -3.53560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95682e+04   -2.87234e+06    5.64928e+05   -2.30741e+06    8.19248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.07765e+02    7.79048e+01    4.43734e-06


DD  step 77659999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       77660000   155320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29609e+03    2.39303e+04    1.65162e+04    1.41539e+03   -4.33149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26463e+03    1.40775e+05    4.69053e+05   -2.76636e+04   -3.52369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95262e+04   -2.86891e+06    5.65514e+05   -2.30339e+06    8.19309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.07177e+02   -8.42461e+01    4.36870e-06


DD  step 77664999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       77665000   155330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50769e+03    2.38815e+04    1.64798e+04    1.38381e+03   -4.24695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30966e+03    1.40892e+05    4.75906e+05   -2.77421e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93484e+04   -2.87240e+06    5.66994e+05   -2.30541e+06    8.19382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10800e+02   -2.08353e+02    8.69160e+01    4.55688e-06


DD  step 77669999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       77670000   155340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26646e+03    2.43922e+04    1.65303e+04    1.29638e+03   -4.36420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36799e+03    1.41709e+05    4.71925e+05   -2.77147e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92011e+04   -2.86829e+06    5.64418e+05   -2.30388e+06    8.19455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.07943e+02    1.62188e+01    4.48045e-06


DD  step 77674999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       77675000   155350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68610e+03    2.39146e+04    1.65869e+04    1.42449e+03   -4.36144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25769e+03    1.41523e+05    4.71073e+05   -2.77358e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94813e+04   -2.87312e+06    5.66864e+05   -2.30626e+06    8.19516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.08259e+02   -6.44214e+01    4.65162e-06


DD  step 77679999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       77680000   155360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52031e+03    2.37528e+04    1.66504e+04    1.42983e+03   -4.40632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41332e+03    1.40806e+05    4.71576e+05   -2.77002e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94424e+04   -2.87079e+06    5.65477e+05   -2.30532e+06    8.19584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.07725e+02   -6.71982e+00    4.48534e-06


DD  step 77684999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       77685000   155370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39896e+03    2.40751e+04    1.65742e+04    1.55562e+03   -4.35571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18629e+03    1.41190e+05    4.73851e+05   -2.76957e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94766e+04   -2.86963e+06    5.64597e+05   -2.30503e+06    8.19652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.07658e+02    5.47086e+01    4.39673e-06


DD  step 77689999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       77690000   155380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53474e+03    2.40282e+04    1.64173e+04    1.34191e+03   -4.36816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30835e+03    1.40666e+05    4.72585e+05   -2.76704e+04   -3.52834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94289e+04   -2.87007e+06    5.66440e+05   -2.30363e+06    8.19713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.07279e+02   -1.12975e+01    4.26314e-06


DD  step 77694999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.562
           Step           Time
       77695000   155390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61009e+03    2.39157e+04    1.66752e+04    1.46862e+03   -4.33376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21430e+03    1.41505e+05    4.68184e+05   -2.76213e+04   -3.52330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96680e+04   -2.86801e+06    5.66332e+05   -2.30168e+06    8.19782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.06545e+02   -1.53307e+02    4.51283e-06


DD  step 77699999  vol min/aver 0.651  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       77700000   155400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54712e+03    2.40606e+04    1.65338e+04    1.39435e+03   -4.31453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24478e+03    1.40918e+05    4.74646e+05   -2.77049e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94762e+04   -2.87110e+06    5.65205e+05   -2.30590e+06    8.19851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.07796e+02    2.59660e+01    4.49241e-06


DD  step 77704999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       77705000   155410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72646e+03    2.41917e+04    1.65947e+04    1.44609e+03   -4.34010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24566e+03    1.41197e+05    4.70758e+05   -2.76946e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95303e+04   -2.86846e+06    5.66128e+05   -2.30233e+06    8.19919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.07641e+02   -4.34530e+01    4.39071e-06


DD  step 77709999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       77710000   155420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54912e+03    2.41066e+04    1.66503e+04    1.39527e+03   -4.37629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23752e+03    1.40963e+05    4.75250e+05   -2.77112e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92556e+04   -2.87210e+06    5.65083e+05   -2.30701e+06    8.19984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.07890e+02    4.24045e+01    4.33539e-06


DD  step 77714999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       77715000   155430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52934e+03    2.41142e+04    1.66358e+04    1.47012e+03   -4.21036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14570e+03    1.41013e+05    4.71971e+05   -2.77222e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93797e+04   -2.86996e+06    5.67037e+05   -2.30292e+06    8.20050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.08055e+02   -2.93494e+01    4.47686e-06


DD  step 77719999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       77720000   155440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63000e+03    2.40248e+04    1.66529e+04    1.44634e+03   -4.25670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34207e+03    1.41089e+05    4.73360e+05   -2.77238e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95518e+04   -2.87186e+06    5.69083e+05   -2.30278e+06    8.20114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11946e+02   -2.08078e+02    2.73853e+01    4.47451e-06


DD  step 77724999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       77725000   155450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35469e+03    2.40117e+04    1.64022e+04    1.52887e+03   -4.30599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35591e+03    1.41689e+05    4.73411e+05   -2.76829e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93507e+04   -2.87138e+06    5.67960e+05   -2.30342e+06    8.20178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11330e+02   -2.07466e+02    2.12859e+01    4.44785e-06


DD  step 77729999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       77730000   155460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62503e+03    2.41126e+04    1.65292e+04    1.38493e+03   -4.36973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25259e+03    1.41423e+05    4.68549e+05   -2.76519e+04   -3.52372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95490e+04   -2.86831e+06    5.65323e+05   -2.30299e+06    8.20244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07003e+02   -1.09536e+02    4.33598e-06


DD  step 77734999  vol min/aver 0.676  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       77735000   155470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87030e+03    2.40070e+04    1.65448e+04    1.44244e+03   -4.21865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09284e+03    1.40967e+05    4.77014e+05   -2.77674e+04   -3.53790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97090e+04   -2.87424e+06    5.65175e+05   -2.30906e+06    8.20320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.08733e+02    6.97732e+01    4.46774e-06


DD  step 77739999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       77740000   155480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31745e+03    2.40429e+04    1.63424e+04    1.41290e+03   -4.26246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26371e+03    1.41058e+05    4.73642e+05   -2.76819e+04   -3.53389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95150e+04   -2.87424e+06    5.64150e+05   -2.31009e+06    8.20381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.07451e+02    3.23871e+00    4.31500e-06


DD  step 77744999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       77745000   155490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51254e+03    2.39561e+04    1.64812e+04    1.41158e+03   -4.35103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05307e+03    1.40888e+05    4.74998e+05   -2.77435e+04   -3.53552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93929e+04   -2.87492e+06    5.64602e+05   -2.31031e+06    8.20447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09490e+02   -2.08375e+02    2.67475e+01    4.49691e-06


DD  step 77749999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       77750000   155500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51039e+03    2.41586e+04    1.65130e+04    1.46751e+03   -4.31990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16672e+03    1.41442e+05    4.76820e+05   -2.77698e+04   -3.53586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93170e+04   -2.87255e+06    5.65285e+05   -2.30727e+06    8.20513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.08769e+02    1.31192e+02    4.27643e-06


DD  step 77754999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       77755000   155510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62860e+03    2.41871e+04    1.66096e+04    1.35375e+03   -4.35948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10298e+03    1.41336e+05    4.73909e+05   -2.76686e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94003e+04   -2.86932e+06    5.64936e+05   -2.30438e+06    8.20579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.07252e+02    3.04088e+00    4.58444e-06

Writing checkpoint, step 77759850 at Wed Sep 13 17:01:54 2023



DD  step 77759999  vol min/aver 0.695  load imb.: force  4.5%  pme mesh/force 0.606
           Step           Time
       77760000   155520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68829e+03    2.39352e+04    1.64564e+04    1.47347e+03   -4.37948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12794e+03    1.41104e+05    4.72246e+05   -2.76687e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93751e+04   -2.86943e+06    5.65267e+05   -2.30416e+06    8.20646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.07254e+02   -2.62545e+01    4.41567e-06


DD  step 77764999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       77765000   155530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46906e+03    2.39251e+04    1.69238e+04    1.45325e+03   -4.34789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46921e+03    1.41076e+05    4.72211e+05   -2.77395e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92540e+04   -2.87222e+06    5.68913e+05   -2.30331e+06    8.20706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11853e+02   -2.08314e+02    2.18751e+01    4.33548e-06


DD  step 77769999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       77770000   155540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76777e+03    2.39055e+04    1.64624e+04    1.41970e+03   -4.24885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38049e+03    1.41604e+05    4.73752e+05   -2.77587e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93955e+04   -2.87099e+06    5.65909e+05   -2.30508e+06    8.20781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.08602e+02    4.52581e+01    4.44146e-06


DD  step 77774999  vol min/aver 0.661  load imb.: force  1.7%  pme mesh/force 0.562
           Step           Time
       77775000   155550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58621e+03    2.36748e+04    1.66061e+04    1.38649e+03   -4.25197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19954e+03    1.41383e+05    4.69460e+05   -2.76926e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93244e+04   -2.87194e+06    5.64180e+05   -2.30776e+06    8.20841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09258e+02   -2.07612e+02   -6.98796e+01    4.48371e-06


DD  step 77779999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       77780000   155560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69531e+03    2.41044e+04    1.64820e+04    1.35013e+03   -4.35958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25609e+03    1.40793e+05    4.72181e+05   -2.76760e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94332e+04   -2.86908e+06    5.64760e+05   -2.30432e+06    8.20906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.07362e+02   -3.46556e+01    4.51013e-06


DD  step 77784999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       77785000   155570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63783e+03    2.42651e+04    1.65948e+04    1.47577e+03   -4.20883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21824e+03    1.41176e+05    4.73308e+05   -2.77199e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94581e+04   -2.87077e+06    5.67804e+05   -2.30297e+06    8.20976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11245e+02   -2.08021e+02    4.55695e+00    4.31189e-06


DD  step 77789999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       77790000   155580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55249e+03    2.37583e+04    1.65710e+04    1.45194e+03   -4.23432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28500e+03    1.40899e+05    4.71817e+05   -2.77200e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94575e+04   -2.87181e+06    5.63640e+05   -2.30817e+06    8.21044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08962e+02   -2.08022e+02   -2.22448e+01    4.38317e-06


DD  step 77794999  vol min/aver 0.676  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       77795000   155590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37540e+03    2.40614e+04    1.64756e+04    1.43021e+03   -4.27734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29914e+03    1.41321e+05    4.73402e+05   -2.77378e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.86967e+06    5.67288e+05   -2.30239e+06    8.21108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10962e+02   -2.08289e+02    8.36127e+01    4.49242e-06


DD  step 77799999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       77800000   155600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34323e+03    2.40079e+04    1.66443e+04    1.48184e+03   -4.35826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15426e+03    1.40995e+05    4.73654e+05   -2.76888e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93109e+04   -2.87318e+06    5.65900e+05   -2.30728e+06    8.21173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07555e+02   -1.22840e+01    4.48547e-06


DD  step 77804999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       77805000   155610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43627e+03    2.45889e+04    1.64978e+04    1.40899e+03   -4.28693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41561e+03    1.40722e+05    4.70087e+05   -2.76476e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91573e+04   -2.86862e+06    5.66942e+05   -2.30168e+06    8.21241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10772e+02   -2.06938e+02   -2.96721e+01    4.48887e-06


DD  step 77809999  vol min/aver 0.712  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       77810000   155620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38860e+03    2.43962e+04    1.65460e+04    1.48061e+03   -4.30150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38474e+03    1.41263e+05    4.72315e+05   -2.77343e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94672e+04   -2.86881e+06    5.65894e+05   -2.30292e+06    8.21311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.08237e+02    4.23029e+01    4.42458e-06


DD  step 77814999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       77815000   155630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51050e+03    2.41827e+04    1.64889e+04    1.42210e+03   -4.34209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35974e+03    1.41277e+05    4.74224e+05   -2.77037e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94751e+04   -2.86939e+06    5.65356e+05   -2.30403e+06    8.21381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07777e+02    7.70863e+01    4.37680e-06


DD  step 77819999  vol min/aver 0.682  load imb.: force  1.9%  pme mesh/force 0.567
           Step           Time
       77820000   155640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78447e+03    2.43546e+04    1.64374e+04    1.39046e+03   -4.34174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20772e+03    1.40974e+05    4.70607e+05   -2.76492e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96658e+04   -2.87146e+06    5.66096e+05   -2.30537e+06    8.21441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.06962e+02   -9.60755e+01    4.37298e-06


DD  step 77824999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       77825000   155650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70719e+03    2.41903e+04    1.64098e+04    1.39751e+03   -4.34502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21204e+03    1.41023e+05    4.73336e+05   -2.77493e+04   -3.53279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92150e+04   -2.87339e+06    5.64342e+05   -2.30905e+06    8.21509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.08461e+02   -2.54732e+01    4.44218e-06


DD  step 77829999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       77830000   155660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42456e+03    2.41552e+04    1.62596e+04    1.43594e+03   -4.27775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27444e+03    1.42554e+05    4.75436e+05   -2.77358e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95306e+04   -2.86883e+06    5.67544e+05   -2.30129e+06    8.21576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11102e+02   -2.08259e+02    6.40058e+01    4.41689e-06


DD  step 77834999  vol min/aver 0.690  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       77835000   155670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60224e+03    2.43913e+04    1.65815e+04    1.49531e+03   -4.32571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25263e+03    1.41104e+05    4.73536e+05   -2.77086e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95209e+04   -2.86764e+06    5.66204e+05   -2.30143e+06    8.21641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.07851e+02    5.98452e+01    4.48492e-06


DD  step 77839999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       77840000   155680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49329e+03    2.49246e+04    1.64169e+04    1.40248e+03   -4.26179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24765e+03    1.41068e+05    4.73735e+05   -2.77228e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97740e+04   -2.86934e+06    5.66469e+05   -2.30287e+06    8.21712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.08064e+02    9.49680e+01    4.37802e-06


DD  step 77844999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       77845000   155690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40752e+03    2.40104e+04    1.65439e+04    1.40611e+03   -4.33199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20402e+03    1.41390e+05    4.71813e+05   -2.77287e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94283e+04   -2.87250e+06    5.63946e+05   -2.30855e+06    8.21778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09130e+02   -2.08152e+02   -4.70224e+01    4.34691e-06


DD  step 77849999  vol min/aver 0.706  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       77850000   155700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70068e+03    2.40529e+04    1.65607e+04    1.46603e+03   -4.28560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20189e+03    1.40752e+05    4.72950e+05   -2.76976e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95025e+04   -2.87124e+06    5.67600e+05   -2.30364e+06    8.21840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11133e+02   -2.07687e+02   -2.23851e+01    4.48911e-06


DD  step 77854999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       77855000   155710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61998e+03    2.41227e+04    1.66683e+04    1.51288e+03   -4.40658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24878e+03    1.40731e+05    4.69344e+05   -2.76850e+04   -3.52380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94603e+04   -2.86818e+06    5.67735e+05   -2.30045e+06    8.21904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11207e+02   -2.07497e+02   -6.71538e+01    4.42551e-06


DD  step 77859999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       77860000   155720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49688e+03    2.42233e+04    1.65993e+04    1.39260e+03   -4.44847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34040e+03    1.41459e+05    4.75924e+05   -2.76523e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95994e+04   -2.87027e+06    5.65488e+05   -2.30478e+06    8.21978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.07009e+02    2.42364e+01    4.42704e-06


DD  step 77864999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       77865000   155730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57373e+03    2.37521e+04    1.64957e+04    1.49513e+03   -4.34233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24745e+03    1.41005e+05    4.75313e+05   -2.77098e+04   -3.53380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95563e+04   -2.87241e+06    5.64923e+05   -2.30749e+06    8.22046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.07869e+02    4.59028e+01    4.32751e-06


DD  step 77869999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       77870000   155740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60419e+03    2.38407e+04    1.63631e+04    1.38801e+03   -4.31929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37641e+03    1.41385e+05    4.72013e+05   -2.77118e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96329e+04   -2.87100e+06    5.65213e+05   -2.30579e+06    8.22111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.07899e+02    5.36729e+00    4.54682e-06


DD  step 77874999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       77875000   155750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41509e+03    2.36105e+04    1.65690e+04    1.42669e+03   -4.25015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41508e+03    1.41053e+05    4.76624e+05   -2.76787e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95796e+04   -2.86766e+06    5.62961e+05   -2.30470e+06    8.22181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08590e+02   -2.07403e+02    9.14749e+01    4.33835e-06


DD  step 77879999  vol min/aver 0.694  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       77880000   155760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57798e+03    2.40582e+04    1.66255e+04    1.44918e+03   -4.38897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18673e+03    1.41034e+05    4.71539e+05   -2.77004e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96734e+04   -2.87138e+06    5.66316e+05   -2.30506e+06    8.22249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.07728e+02   -4.87607e+01    4.33977e-06


DD  step 77884999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       77885000   155770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87132e+03    2.40021e+04    1.64067e+04    1.46844e+03   -4.33922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29747e+03    1.41908e+05    4.70829e+05   -2.77374e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96839e+04   -2.86941e+06    5.67545e+05   -2.30187e+06    8.22316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11103e+02   -2.08282e+02   -1.54490e+01    4.46097e-06


DD  step 77889999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       77890000   155780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49617e+03    2.42185e+04    1.66083e+04    1.33642e+03   -4.37931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41422e+03    1.41516e+05    4.70935e+05   -2.77529e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.86970e+06    5.65609e+05   -2.30409e+06    8.22384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.08516e+02    2.63356e+01    4.49180e-06

Writing checkpoint, step 77890050 at Wed Sep 13 17:16:54 2023



DD  step 77894999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       77895000   155790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65950e+03    2.40427e+04    1.66208e+04    1.36196e+03   -4.36804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28955e+03    1.41323e+05    4.71198e+05   -2.76847e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97683e+04   -2.86742e+06    5.67726e+05   -2.29969e+06    8.22450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.07493e+02    5.49576e+00    4.36460e-06


DD  step 77899999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       77900000   155800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71962e+03    2.35868e+04    1.64346e+04    1.45190e+03   -4.21238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27186e+03    1.41375e+05    4.72244e+05   -2.77201e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96530e+04   -2.87050e+06    5.65253e+05   -2.30525e+06    8.22517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.08023e+02   -1.50762e+01    4.36708e-06


DD  step 77904999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       77905000   155810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80213e+03    2.39379e+04    1.65377e+04    1.39458e+03   -4.21513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25625e+03    1.41480e+05    4.69356e+05   -2.76750e+04   -3.52192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94798e+04   -2.86556e+06    5.66021e+05   -2.29954e+06    8.22580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.07348e+02   -2.21483e+01    4.44087e-06


DD  step 77909999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       77910000   155820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53018e+03    2.39301e+04    1.66277e+04    1.42903e+03   -4.33982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10728e+03    1.41876e+05    4.73334e+05   -2.77128e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94009e+04   -2.86929e+06    5.65807e+05   -2.30348e+06    8.22651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.07914e+02   -8.07098e-01    4.51136e-06


DD  step 77914999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       77915000   155830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33190e+03    2.41221e+04    1.67942e+04    1.46425e+03   -4.27801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31796e+03    1.41722e+05    4.70595e+05   -2.76812e+04   -3.52573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94841e+04   -2.86786e+06    5.65528e+05   -2.30233e+06    8.22716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.07440e+02   -1.74107e+01    4.46907e-06


DD  step 77919999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       77920000   155840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49779e+03    2.38702e+04    1.64332e+04    1.35887e+03   -4.22104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27591e+03    1.41654e+05    4.70867e+05   -2.76767e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93414e+04   -2.87177e+06    5.64934e+05   -2.30683e+06    8.22785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.07373e+02   -5.29585e+01    4.22475e-06


DD  step 77924999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       77925000   155850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43739e+03    2.39805e+04    1.65329e+04    1.45800e+03   -4.38998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14265e+03    1.41604e+05    4.73108e+05   -2.76840e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97048e+04   -2.86924e+06    5.65042e+05   -2.30419e+06    8.22849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.07483e+02    3.08923e+01    4.53880e-06


DD  step 77929999  vol min/aver 0.643  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       77930000   155860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51384e+03    2.38655e+04    1.65990e+04    1.43002e+03   -4.41461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25952e+03    1.41038e+05    4.73126e+05   -2.76926e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95975e+04   -2.87127e+06    5.65136e+05   -2.30613e+06    8.22921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.07611e+02    6.94370e+00    4.38469e-06


DD  step 77934999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       77935000   155870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49847e+03    2.34827e+04    1.65378e+04    1.37852e+03   -4.34393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27920e+03    1.41818e+05    4.72460e+05   -2.77500e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93016e+04   -2.87427e+06    5.66977e+05   -2.30730e+06    8.22985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.08472e+02   -4.96510e+00    4.33385e-06


DD  step 77939999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       77940000   155880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60905e+03    2.38165e+04    1.67875e+04    1.42943e+03   -4.29451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21303e+03    1.41618e+05    4.72819e+05   -2.76871e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91776e+04   -2.87081e+06    5.65483e+05   -2.30533e+06    8.23057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.07529e+02   -3.34574e+01    4.39299e-06


DD  step 77944999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       77945000   155890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31878e+03    2.42585e+04    1.65105e+04    1.45368e+03   -4.27872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22983e+03    1.41592e+05    4.74076e+05   -2.77307e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92926e+04   -2.87217e+06    5.66628e+05   -2.30554e+06    8.23129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10600e+02   -2.08182e+02    4.43214e+01    4.43031e-06


DD  step 77949999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       77950000   155900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62257e+03    2.40686e+04    1.66212e+04    1.54547e+03   -4.22085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27177e+03    1.42281e+05    4.72497e+05   -2.76748e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95379e+04   -2.86973e+06    5.67064e+05   -2.30266e+06    8.23197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.07344e+02   -2.52433e+01    4.49773e-06


DD  step 77954999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       77955000   155910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54586e+03    2.37828e+04    1.65877e+04    1.47228e+03   -4.44417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29676e+03    1.41325e+05    4.73091e+05   -2.76997e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.87107e+06    5.62503e+05   -2.30856e+06    8.23264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08339e+02   -2.07718e+02    2.22956e+01    4.29338e-06


DD  step 77959999  vol min/aver 0.658  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       77960000   155920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66761e+03    2.36022e+04    1.66075e+04    1.38219e+03   -4.24480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17952e+03    1.41371e+05    4.74817e+05   -2.77337e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95363e+04   -2.87134e+06    5.62208e+05   -2.30913e+06    8.23329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08177e+02   -2.08227e+02    5.68496e+01    4.37107e-06


DD  step 77964999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       77965000   155930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50564e+03    2.37604e+04    1.64412e+04    1.39692e+03   -4.18911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32658e+03    1.41406e+05    4.75972e+05   -2.77477e+04   -3.53600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94360e+04   -2.87369e+06    5.63806e+05   -2.30988e+06    8.23401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09053e+02   -2.08437e+02    1.00299e+02    4.45017e-06


DD  step 77969999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       77970000   155940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61222e+03    2.40151e+04    1.66044e+04    1.49347e+03   -4.32708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16699e+03    1.41688e+05    4.74029e+05   -2.77616e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94638e+04   -2.87188e+06    5.65104e+05   -2.30678e+06    8.23468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.08647e+02    4.66752e+01    4.30095e-06


DD  step 77974999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       77975000   155950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43304e+03    2.37655e+04    1.66141e+04    1.42867e+03   -4.32678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44614e+03    1.42347e+05    4.71811e+05   -2.77906e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94027e+04   -2.87396e+06    5.63793e+05   -2.31016e+06    8.23537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.09082e+02   -2.70906e+01    4.38177e-06


DD  step 77979999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       77980000   155960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58688e+03    2.41162e+04    1.65241e+04    1.51991e+03   -4.29615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18024e+03    1.41614e+05    4.72657e+05   -2.77059e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94238e+04   -2.87013e+06    5.67187e+05   -2.30294e+06    8.23600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10907e+02   -2.07811e+02    1.12488e+01    4.33368e-06


DD  step 77984999  vol min/aver 0.658  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       77985000   155970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61172e+03    2.39016e+04    1.65114e+04    1.48816e+03   -4.16452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28085e+03    1.41982e+05    4.73317e+05   -2.77168e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93552e+04   -2.87040e+06    5.67368e+05   -2.30303e+06    8.23663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.07974e+02    2.25396e+01    4.57293e-06


DD  step 77989999  vol min/aver 0.639  load imb.: force  3.9%  pme mesh/force 0.580
           Step           Time
       77990000   155980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58866e+03    2.40284e+04    1.67718e+04    1.48495e+03   -4.46755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20370e+03    1.41351e+05    4.68664e+05   -2.77176e+04   -3.52540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94429e+04   -2.87005e+06    5.66491e+05   -2.30355e+06    8.23732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.07986e+02   -9.32678e+01    4.51410e-06


DD  step 77994999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       77995000   155990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66442e+03    2.42361e+04    1.66591e+04    1.47577e+03   -4.31787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31506e+03    1.40997e+05    4.71941e+05   -2.77217e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95498e+04   -2.86856e+06    5.65889e+05   -2.30267e+06    8.23804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.08047e+02    2.34203e+01    4.41452e-06


DD  step 77999999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       78000000   156000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49170e+03    2.38081e+04    1.65955e+04    1.36916e+03   -4.30880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30862e+03    1.41708e+05    4.72998e+05   -2.76988e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96221e+04   -2.86976e+06    5.65792e+05   -2.30397e+06    8.23865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.07704e+02    3.31387e+01    4.48985e-06


DD  step 78004999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       78005000   156010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30368e+03    2.42022e+04    1.66021e+04    1.45127e+03   -4.35205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22725e+03    1.41301e+05    4.76089e+05   -2.77113e+04   -3.53549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95892e+04   -2.87279e+06    5.64772e+05   -2.30802e+06    8.23935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.07891e+02    8.64005e+01    4.38305e-06


DD  step 78009999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       78010000   156020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60514e+03    2.45052e+04    1.64691e+04    1.51487e+03   -4.29952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21312e+03    1.41281e+05    4.73914e+05   -2.77153e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97034e+04   -2.86854e+06    5.66794e+05   -2.30174e+06    8.24005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10691e+02   -2.07951e+02    4.89330e+01    4.47408e-06


DD  step 78014999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       78015000   156030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51352e+03    2.38162e+04    1.65575e+04    1.37160e+03   -4.31957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51095e+03    1.41547e+05    4.72969e+05   -2.77062e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93502e+04   -2.87345e+06    5.64609e+05   -2.30884e+06    8.24071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.07816e+02    8.92758e+00    4.22673e-06


DD  step 78019999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       78020000   156040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73152e+03    2.38199e+04    1.63645e+04    1.45757e+03   -4.28575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15656e+03    1.41610e+05    4.72861e+05   -2.77109e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95060e+04   -2.87047e+06    5.66933e+05   -2.30354e+06    8.24127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.07886e+02   -5.67868e+00    4.43525e-06

Writing checkpoint, step 78020200 at Wed Sep 13 17:31:54 2023



DD  step 78024999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       78025000   156050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51743e+03    2.36400e+04    1.65718e+04    1.36919e+03   -4.30383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24191e+03    1.42093e+05    4.72864e+05   -2.77123e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87304e+06    5.63259e+05   -2.30978e+06    8.24200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08753e+02   -2.07906e+02   -2.05839e+01    4.45521e-06


DD  step 78029999  vol min/aver 0.651  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       78030000   156060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10746e+03    2.40967e+04    1.66277e+04    1.40088e+03   -4.22905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41655e+03    1.41474e+05    4.75378e+05   -2.76781e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93288e+04   -2.86989e+06    5.64343e+05   -2.30554e+06    8.24264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.07394e+02    1.22240e+02    4.36248e-06


DD  step 78034999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       78035000   156070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25321e+03    2.40546e+04    1.66319e+04    1.42333e+03   -4.33923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29200e+03    1.41825e+05    4.72651e+05   -2.77338e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95799e+04   -2.87058e+06    5.62293e+05   -2.30829e+06    8.24340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08224e+02   -2.08229e+02    6.89314e+00    4.28898e-06


DD  step 78039999  vol min/aver 0.658  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       78040000   156080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25266e+03    2.38205e+04    1.66100e+04    1.40661e+03   -4.28638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24619e+03    1.41744e+05    4.73756e+05   -2.77566e+04   -3.53685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94197e+04   -2.87664e+06    5.65761e+05   -2.31088e+06    8.24403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.08571e+02    2.40949e+01    4.43889e-06


DD  step 78044999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       78045000   156090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64972e+03    2.39279e+04    1.64337e+04    1.44027e+03   -4.31578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18066e+03    1.41933e+05    4.68615e+05   -2.76894e+04   -3.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93038e+04   -2.87055e+06    5.64806e+05   -2.30574e+06    8.24472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.07563e+02   -1.22736e+02    4.34995e-06


DD  step 78049999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       78050000   156100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52778e+03    2.40729e+04    1.65826e+04    1.41876e+03   -4.45920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33662e+03    1.41552e+05    4.69437e+05   -2.76789e+04   -3.52475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96526e+04   -2.86830e+06    5.66014e+05   -2.30229e+06    8.24532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.07406e+02   -9.79586e+01    4.47895e-06


DD  step 78054999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       78055000   156110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56493e+03    2.38938e+04    1.66531e+04    1.43404e+03   -4.42321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35371e+03    1.42074e+05    4.74068e+05   -2.76663e+04   -3.53420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95897e+04   -2.87266e+06    5.65324e+05   -2.30734e+06    8.24598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.07217e+02   -6.15659e+00    4.53737e-06


DD  step 78059999  vol min/aver 0.666  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       78060000   156120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62567e+03    2.38768e+04    1.66118e+04    1.47118e+03   -4.40455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28803e+03    1.41162e+05    4.72102e+05   -2.77413e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94085e+04   -2.87044e+06    5.62953e+05   -2.30749e+06    8.24666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08586e+02   -2.08342e+02    3.63243e+01    4.43144e-06


DD  step 78064999  vol min/aver 0.652  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       78065000   156130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56292e+03    2.39345e+04    1.64133e+04    1.42488e+03   -4.22959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18759e+03    1.41986e+05    4.69554e+05   -2.77418e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94451e+04   -2.87210e+06    5.65809e+05   -2.30630e+06    8.24733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.08349e+02   -9.89785e+01    4.44908e-06


DD  step 78069999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       78070000   156140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84538e+03    2.40577e+04    1.66071e+04    1.35030e+03   -4.25909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34171e+03    1.41430e+05    4.71779e+05   -2.77352e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94546e+04   -2.86976e+06    5.64580e+05   -2.30518e+06    8.24806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.08249e+02   -3.65721e+01    4.31459e-06


DD  step 78074999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       78075000   156150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52987e+03    2.35764e+04    1.66527e+04    1.43637e+03   -4.27960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38656e+03    1.41998e+05    4.71718e+05   -2.76729e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94356e+04   -2.86958e+06    5.66945e+05   -2.30264e+06    8.24869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10774e+02   -2.07317e+02    1.24046e+01    4.47153e-06


DD  step 78079999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       78080000   156160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54829e+03    2.42259e+04    1.65145e+04    1.47929e+03   -4.25761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33970e+03    1.41839e+05    4.69872e+05   -2.76971e+04   -3.52485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96604e+04   -2.86732e+06    5.67046e+05   -2.30028e+06    8.24938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10829e+02   -2.07679e+02   -2.62123e+01    4.44371e-06


DD  step 78084999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       78085000   156170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48067e+03    2.39709e+04    1.65122e+04    1.42285e+03   -4.26192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19812e+03    1.41911e+05    4.69915e+05   -2.76998e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96254e+04   -2.87110e+06    5.64552e+05   -2.30655e+06    8.25005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.07719e+02   -4.27488e+01    4.46357e-06


DD  step 78089999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       78090000   156180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69624e+03    2.40714e+04    1.63908e+04    1.37962e+03   -4.31296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30506e+03    1.41262e+05    4.74014e+05   -2.78056e+04   -3.53426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94935e+04   -2.87376e+06    5.64635e+05   -2.30913e+06    8.25074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.09308e+02    4.75259e+01    4.39390e-06


DD  step 78094999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       78095000   156190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39518e+03    2.45070e+04    1.63416e+04    1.45397e+03   -4.30681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19599e+03    1.41754e+05    4.73111e+05   -2.77077e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94165e+04   -2.86741e+06    5.67220e+05   -2.30019e+06    8.25135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.07837e+02    8.68465e+01    4.51978e-06


DD  step 78099999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       78100000   156200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58582e+03    2.40704e+04    1.65930e+04    1.31965e+03   -4.30773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16473e+03    1.41921e+05    4.73991e+05   -2.77167e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96699e+04   -2.86994e+06    5.65049e+05   -2.30489e+06    8.25206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.07972e+02    6.23077e+01    4.40550e-06


DD  step 78104999  vol min/aver 0.689  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       78105000   156210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49504e+03    2.37182e+04    1.65323e+04    1.44184e+03   -4.43916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16722e+03    1.41878e+05    4.72333e+05   -2.76981e+04   -3.53334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94452e+04   -2.87447e+06    5.64129e+05   -2.31034e+06    8.25272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09230e+02   -2.07694e+02   -6.75675e+01    4.48071e-06


DD  step 78109999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       78110000   156220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65561e+03    2.39630e+04    1.66422e+04    1.42151e+03   -4.36744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20695e+03    1.42015e+05    4.71754e+05   -2.76823e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97280e+04   -2.86958e+06    5.65638e+05   -2.30394e+06    8.25344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.07457e+02   -9.36103e+01    4.38868e-06


DD  step 78114999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       78115000   156230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18782e+03    2.39528e+04    1.66015e+04    1.59021e+03   -4.40458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14932e+03    1.42068e+05    4.71267e+05   -2.77222e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96433e+04   -2.87241e+06    5.66433e+05   -2.30598e+06    8.25405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.08054e+02   -2.48487e+01    4.41604e-06


DD  step 78119999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       78120000   156240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92950e+03    2.42162e+04    1.67055e+04    1.50815e+03   -4.36898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29614e+03    1.41501e+05    4.74198e+05   -2.77395e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95025e+04   -2.86772e+06    5.68612e+05   -2.29911e+06    8.25474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11688e+02   -2.08314e+02    5.43250e+01    4.35925e-06


DD  step 78124999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.576
           Step           Time
       78125000   156250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34672e+03    2.40502e+04    1.65800e+04    1.36409e+03   -4.29707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14950e+03    1.41858e+05    4.71200e+05   -2.76733e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.87083e+06    5.66460e+05   -2.30437e+06    8.25540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.07322e+02   -8.66090e+01    4.39546e-06


DD  step 78129999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       78130000   156260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67484e+03    2.38723e+04    1.64945e+04    1.40946e+03   -4.17335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23867e+03    1.41116e+05    4.74316e+05   -2.77089e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.87083e+06    5.65281e+05   -2.30555e+06    8.25608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.07856e+02    5.36757e+01    4.38312e-06


DD  step 78134999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       78135000   156270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58595e+03    2.37250e+04    1.64977e+04    1.44998e+03   -4.21073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26379e+03    1.41792e+05    4.71913e+05   -2.76321e+04   -3.52586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96794e+04   -2.86679e+06    5.64984e+05   -2.30181e+06    8.25680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.06707e+02   -2.44997e+01    4.27166e-06


DD  step 78139999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       78140000   156280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47337e+03    2.36821e+04    1.67303e+04    1.32252e+03   -4.28414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32358e+03    1.41768e+05    4.70543e+05   -2.76681e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94004e+04   -2.87136e+06    5.64658e+05   -2.30671e+06    8.25745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.07245e+02   -7.74335e+01    4.22356e-06


DD  step 78144999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       78145000   156290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62436e+03    2.44398e+04    1.66019e+04    1.35724e+03   -4.29235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30738e+03    1.40955e+05    4.71601e+05   -2.76353e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94112e+04   -2.86820e+06    5.66812e+05   -2.30139e+06    8.25813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10701e+02   -2.06754e+02   -4.57720e+01    4.33608e-06


DD  step 78149999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       78150000   156300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42691e+03    2.40597e+04    1.66156e+04    1.43503e+03   -4.17153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28026e+03    1.41253e+05    4.73724e+05   -2.77110e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95132e+04   -2.86951e+06    5.68627e+05   -2.30089e+06    8.25873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11696e+02   -2.07887e+02    5.72530e+01    4.41649e-06

Writing checkpoint, step 78150300 at Wed Sep 13 17:46:54 2023



DD  step 78154999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       78155000   156310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54534e+03    2.40371e+04    1.66689e+04    1.43977e+03   -4.34180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23406e+03    1.41136e+05    4.72536e+05   -2.76615e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95926e+04   -2.86902e+06    5.66838e+05   -2.30218e+06    8.25946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.07146e+02   -3.89682e+00    4.48631e-06


DD  step 78159999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       78160000   156320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62796e+03    2.36258e+04    1.64806e+04    1.40559e+03   -4.24035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25946e+03    1.40976e+05    4.76472e+05   -2.77692e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94850e+04   -2.86966e+06    5.65560e+05   -2.30410e+06    8.26013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.08760e+02    1.38848e+02    4.42743e-06


DD  step 78164999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       78165000   156330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54471e+03    2.39417e+04    1.66469e+04    1.55538e+03   -4.39606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22917e+03    1.41391e+05    4.75063e+05   -2.77209e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93721e+04   -2.86985e+06    5.66608e+05   -2.30324e+06    8.26078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.08035e+02    7.28683e+01    4.47126e-06


DD  step 78169999  vol min/aver 0.671  load imb.: force  3.9%  pme mesh/force 0.575
           Step           Time
       78170000   156340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31929e+03    2.40796e+04    1.65874e+04    1.45545e+03   -4.29628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35621e+03    1.41339e+05    4.71680e+05   -2.77104e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94673e+04   -2.87027e+06    5.65912e+05   -2.30436e+06    8.26146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07877e+02    3.28140e+00    4.33666e-06


DD  step 78174999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       78175000   156350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47139e+03    2.35826e+04    1.64443e+04    1.31473e+03   -4.22825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31436e+03    1.40621e+05    4.73462e+05   -2.76940e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93092e+04   -2.87198e+06    5.63354e+05   -2.30863e+06    8.26214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08805e+02   -2.07633e+02    3.05608e+00    4.44628e-06


DD  step 78179999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       78180000   156360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67644e+03    2.36782e+04    1.65904e+04    1.48305e+03   -4.32648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27141e+03    1.40631e+05    4.74759e+05   -2.77185e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95595e+04   -2.87007e+06    5.67037e+05   -2.30303e+06    8.26279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.07999e+02    3.07870e+01    4.47531e-06


DD  step 78184999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       78185000   156370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54012e+03    2.37699e+04    1.65035e+04    1.38811e+03   -4.25972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33569e+03    1.40324e+05    4.71495e+05   -2.77035e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95158e+04   -2.86896e+06    5.66587e+05   -2.30238e+06    8.26344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.07775e+02   -4.10134e+01    4.54062e-06


DD  step 78189999  vol min/aver 0.646  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       78190000   156380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51043e+03    2.39969e+04    1.63720e+04    1.43321e+03   -4.26416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19857e+03    1.41113e+05    4.72898e+05   -2.76960e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93067e+04   -2.87279e+06    5.65852e+05   -2.30693e+06    8.26416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.07662e+02   -2.56847e+00    4.41279e-06


DD  step 78194999  vol min/aver 0.664  load imb.: force  4.6%  pme mesh/force 0.587
           Step           Time
       78195000   156390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72981e+03    2.38297e+04    1.64880e+04    1.44480e+03   -4.28888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31887e+03    1.41163e+05    4.70340e+05   -2.77311e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93221e+04   -2.87069e+06    5.68235e+05   -2.30245e+06    8.26479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11481e+02   -2.08189e+02   -7.45547e+01    4.35714e-06


DD  step 78199999  vol min/aver 0.666  load imb.: force  4.4%  pme mesh/force 0.580
           Step           Time
       78200000   156400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51081e+03    2.38797e+04    1.64589e+04    1.40835e+03   -4.24215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27063e+03    1.41216e+05    4.73051e+05   -2.76992e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94737e+04   -2.87035e+06    5.66730e+05   -2.30362e+06    8.26543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.07711e+02    3.54664e+01    4.43271e-06


DD  step 78204999  vol min/aver 0.672  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       78205000   156410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57336e+03    2.37192e+04    1.66507e+04    1.41936e+03   -4.23626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23745e+03    1.41435e+05    4.73697e+05   -2.77218e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93547e+04   -2.87059e+06    5.66899e+05   -2.30369e+06    8.26612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.08049e+02   -6.20253e+00    4.28636e-06


DD  step 78209999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       78210000   156420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51681e+03    2.41025e+04    1.66154e+04    1.38404e+03   -4.18366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32990e+03    1.40327e+05    4.72310e+05   -2.77227e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93104e+04   -2.87094e+06    5.67281e+05   -2.30366e+06    8.26677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10958e+02   -2.08062e+02   -3.21461e+01    4.31766e-06


DD  step 78214999  vol min/aver 0.687  load imb.: force  4.3%  pme mesh/force 0.585
           Step           Time
       78215000   156430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28877e+03    2.38672e+04    1.65493e+04    1.40211e+03   -4.27863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18603e+03    1.40885e+05    4.71655e+05   -2.76810e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95386e+04   -2.87218e+06    5.62998e+05   -2.30919e+06    8.26743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08610e+02   -2.07437e+02   -3.67373e+01    4.37882e-06


DD  step 78219999  vol min/aver 0.694  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       78220000   156440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65004e+03    2.40931e+04    1.63628e+04    1.39631e+03   -4.16962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23227e+03    1.41370e+05    4.73542e+05   -2.77077e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96840e+04   -2.87078e+06    5.64025e+05   -2.30676e+06    8.26814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09173e+02   -2.07837e+02   -2.73909e+01    4.49115e-06


DD  step 78224999  vol min/aver 0.685  load imb.: force  4.0%  pme mesh/force 0.586
           Step           Time
       78225000   156450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38806e+03    2.42316e+04    1.65465e+04    1.55034e+03   -4.23060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20590e+03    1.41259e+05    4.70869e+05   -2.77361e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95202e+04   -2.87101e+06    5.67261e+05   -2.30374e+06    8.26878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10947e+02   -2.08263e+02   -4.37742e+01    4.37152e-06


DD  step 78229999  vol min/aver 0.718  load imb.: force  4.2%  pme mesh/force 0.575
           Step           Time
       78230000   156460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55358e+03    2.43151e+04    1.63918e+04    1.30773e+03   -4.27381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26992e+03    1.40903e+05    4.71413e+05   -2.76704e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93637e+04   -2.87208e+06    5.65601e+05   -2.30648e+06    8.26948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.07279e+02   -7.30840e+01    4.42452e-06


DD  step 78234999  vol min/aver 0.709  load imb.: force  4.3%  pme mesh/force 0.572
           Step           Time
       78235000   156470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55426e+03    2.40955e+04    1.64828e+04    1.32663e+03   -4.23068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29123e+03    1.41311e+05    4.70842e+05   -2.76757e+04   -3.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94745e+04   -2.86844e+06    5.66729e+05   -2.30171e+06    8.27008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.07358e+02   -7.06728e+01    4.38152e-06


DD  step 78239999  vol min/aver 0.714  load imb.: force  3.9%  pme mesh/force 0.590
           Step           Time
       78240000   156480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59818e+03    2.41315e+04    1.65588e+04    1.43212e+03   -4.20162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25068e+03    1.40660e+05    4.74229e+05   -2.77399e+04   -3.53207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92455e+04   -2.87191e+06    5.64952e+05   -2.30696e+06    8.27079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.08320e+02   -6.39743e+00    4.41176e-06


DD  step 78244999  vol min/aver 0.718  load imb.: force  4.0%  pme mesh/force 0.570
           Step           Time
       78245000   156490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39633e+03    2.38030e+04    1.63937e+04    1.49328e+03   -4.34176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26793e+03    1.41248e+05    4.74149e+05   -2.77561e+04   -3.53597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93114e+04   -2.87600e+06    5.64737e+05   -2.31126e+06    8.27144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.08564e+02    1.87074e+01    4.47790e-06


DD  step 78249999  vol min/aver 0.726  load imb.: force  4.3%  pme mesh/force 0.568
           Step           Time
       78250000   156500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31345e+03    2.39295e+04    1.64745e+04    1.38442e+03   -4.24140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17528e+03    1.41256e+05    4.71709e+05   -2.77450e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94427e+04   -2.87415e+06    5.68468e+05   -2.30568e+06    8.27206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11608e+02   -2.08397e+02   -2.08397e+01    4.43630e-06


DD  step 78254999  vol min/aver 0.709  load imb.: force  4.8%  pme mesh/force 0.595
           Step           Time
       78255000   156510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39266e+03    2.37842e+04    1.63036e+04    1.46130e+03   -4.20693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24543e+03    1.40791e+05    4.74508e+05   -2.76916e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93990e+04   -2.87355e+06    5.65182e+05   -2.30837e+06    8.27275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.07596e+02   -3.55689e+01    4.53832e-06


DD  step 78259999  vol min/aver 0.715  load imb.: force  4.5%  pme mesh/force 0.587
           Step           Time
       78260000   156520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62213e+03    2.36850e+04    1.65468e+04    1.47706e+03   -4.28603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32776e+03    1.41177e+05    4.68294e+05   -2.76746e+04   -3.52406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94327e+04   -2.86946e+06    5.63121e+05   -2.30634e+06    8.27346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08677e+02   -2.07342e+02   -8.37287e+01    4.26501e-06


DD  step 78264999  vol min/aver 0.700  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       78265000   156530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60323e+03    2.33256e+04    1.65077e+04    1.46750e+03   -4.20132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28012e+03    1.41184e+05    4.75552e+05   -2.77519e+04   -3.53524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93246e+04   -2.87394e+06    5.64666e+05   -2.30928e+06    8.27406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.08500e+02    5.94552e+01    4.35292e-06


DD  step 78269999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       78270000   156540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65078e+03    2.36465e+04    1.65331e+04    1.49199e+03   -4.22283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03554e+03    1.40687e+05    4.71430e+05   -2.77186e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94413e+04   -2.87211e+06    5.64617e+05   -2.30749e+06    8.27481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.08001e+02   -6.61530e+01    4.45778e-06


DD  step 78274999  vol min/aver 0.709  load imb.: force  4.0%  pme mesh/force 0.581
           Step           Time
       78275000   156550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04115e+03    2.41712e+04    1.66598e+04    1.30488e+03   -4.22742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20463e+03    1.40961e+05    4.73674e+05   -2.77349e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94010e+04   -2.87156e+06    5.64288e+05   -2.30727e+06    8.27549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.08245e+02    4.12430e+01    4.39852e-06

Writing checkpoint, step 78278750 at Wed Sep 13 18:01:54 2023



DD  step 78279999  vol min/aver 0.735  load imb.: force  3.9%  pme mesh/force 0.582
           Step           Time
       78280000   156560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61836e+03    2.40433e+04    1.64467e+04    1.34216e+03   -4.25998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14433e+03    1.40547e+05    4.74237e+05   -2.77063e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94386e+04   -2.87232e+06    5.63753e+05   -2.30857e+06    8.27609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09024e+02   -2.07817e+02   -2.18729e+01    4.33272e-06


DD  step 78284999  vol min/aver 0.710  load imb.: force  3.8%  pme mesh/force 0.582
           Step           Time
       78285000   156570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51633e+03    2.38733e+04    1.62150e+04    1.48920e+03   -4.15582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26884e+03    1.41101e+05    4.74102e+05   -2.77235e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96014e+04   -2.87109e+06    5.65519e+05   -2.30558e+06    8.27676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08074e+02   -5.11224e+00    4.43794e-06


DD  step 78289999  vol min/aver 0.710  load imb.: force  3.9%  pme mesh/force 0.578
           Step           Time
       78290000   156580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47891e+03    2.39999e+04    1.64708e+04    1.40313e+03   -4.27833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30332e+03    1.40596e+05    4.72158e+05   -2.77008e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96377e+04   -2.86972e+06    5.66594e+05   -2.30313e+06    8.27744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.07735e+02    4.35030e+00    4.27494e-06


DD  step 78294999  vol min/aver 0.718  load imb.: force  4.1%  pme mesh/force 0.600
           Step           Time
       78295000   156590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50649e+03    2.40312e+04    1.64680e+04    1.36076e+03   -4.19626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33624e+03    1.41006e+05    4.70630e+05   -2.76185e+04   -3.52593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95731e+04   -2.86883e+06    5.66978e+05   -2.30186e+06    8.27809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10792e+02   -2.06504e+02   -8.07455e+01    4.41789e-06


DD  step 78299999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       78300000   156600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65689e+03    2.39719e+04    1.65258e+04    1.40906e+03   -4.36000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27753e+03    1.40876e+05    4.73178e+05   -2.77697e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95902e+04   -2.87324e+06    5.65490e+05   -2.30775e+06    8.27878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.08768e+02    2.08852e+00    4.35826e-06


DD  step 78304999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       78305000   156610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44425e+03    2.35994e+04    1.65547e+04    1.49274e+03   -4.22348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38162e+03    1.41117e+05    4.73232e+05   -2.77318e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95104e+04   -2.87313e+06    5.63376e+05   -2.30975e+06    8.27949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08818e+02   -2.08199e+02    2.47694e+01    4.34889e-06


DD  step 78309999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       78310000   156620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52302e+03    2.38215e+04    1.66214e+04    1.47290e+03   -4.35714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39721e+03    1.41477e+05    4.73893e+05   -2.77094e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93344e+04   -2.86972e+06    5.65357e+05   -2.30436e+06    8.28019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07863e+02    4.59751e+01    4.50465e-06


DD  step 78314999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       78315000   156630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28936e+03    2.37618e+04    1.67124e+04    1.43316e+03   -4.31411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35810e+03    1.40945e+05    4.73459e+05   -2.77181e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96241e+04   -2.87146e+06    5.64578e+05   -2.30688e+06    8.28083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.07993e+02    2.87198e+01    4.43405e-06


DD  step 78319999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       78320000   156640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39932e+03    2.39567e+04    1.65190e+04    1.38462e+03   -4.30820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24602e+03    1.40526e+05    4.71655e+05   -2.76563e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96166e+04   -2.87133e+06    5.64715e+05   -2.30661e+06    8.28148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.07068e+02   -4.23521e+01    4.48858e-06


DD  step 78324999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       78325000   156650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55287e+03    2.40729e+04    1.65963e+04    1.49672e+03   -4.37563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15804e+03    1.41180e+05    4.71100e+05   -2.76824e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94276e+04   -2.86990e+06    5.64607e+05   -2.30529e+06    8.28216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.07459e+02   -7.90383e+01    4.36695e-06


DD  step 78329999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       78330000   156660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70174e+03    2.35918e+04    1.65243e+04    1.42490e+03   -4.32598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30877e+03    1.40974e+05    4.69762e+05   -2.77309e+04   -3.52607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.87037e+06    5.65838e+05   -2.30453e+06    8.28282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.08186e+02   -8.13974e+01    4.35605e-06


DD  step 78334999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.548
           Step           Time
       78335000   156670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59738e+03    2.37569e+04    1.68664e+04    1.45558e+03   -4.37474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26913e+03    1.40944e+05    4.72253e+05   -2.77073e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95590e+04   -2.87144e+06    5.66371e+05   -2.30507e+06    8.28345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.07831e+02   -5.07979e+01    4.30095e-06


DD  step 78339999  vol min/aver 0.698  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       78340000   156680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69454e+03    2.39715e+04    1.66521e+04    1.37810e+03   -4.28428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25178e+03    1.41284e+05    4.74083e+05   -2.76891e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94865e+04   -2.86992e+06    5.65889e+05   -2.30403e+06    8.28416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.07559e+02    8.13990e+01    4.32459e-06


DD  step 78344999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       78345000   156690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50466e+03    2.42690e+04    1.65269e+04    1.38354e+03   -4.26489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17906e+03    1.41223e+05    4.73915e+05   -2.77496e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93012e+04   -2.87240e+06    5.64970e+05   -2.30743e+06    8.28487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.08465e+02   -7.34833e+00    4.32390e-06


DD  step 78349999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       78350000   156700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46821e+03    2.40612e+04    1.66142e+04    1.36438e+03   -4.28561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27489e+03    1.41153e+05    4.70728e+05   -2.76729e+04   -3.52568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95772e+04   -2.86840e+06    5.65060e+05   -2.30334e+06    8.28550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.07316e+02   -1.40722e+01    4.37531e-06


DD  step 78354999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       78355000   156710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35226e+03    2.41490e+04    1.65667e+04    1.43915e+03   -4.29444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26208e+03    1.41696e+05    4.73980e+05   -2.77467e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96457e+04   -2.87114e+06    5.64572e+05   -2.30657e+06    8.28619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.08423e+02    2.18710e+01    4.32175e-06


DD  step 78359999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       78360000   156720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51602e+03    2.38620e+04    1.65664e+04    1.48518e+03   -4.36628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19607e+03    1.40922e+05    4.73132e+05   -2.77436e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94395e+04   -2.87270e+06    5.65096e+05   -2.30760e+06    8.28685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.08375e+02    2.57347e+01    4.30625e-06


DD  step 78364999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       78365000   156730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55505e+03    2.37638e+04    1.63946e+04    1.47877e+03   -4.40391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34262e+03    1.41375e+05    4.69652e+05   -2.77266e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92514e+04   -2.87086e+06    5.65631e+05   -2.30523e+06    8.28751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.08121e+02   -5.35974e+01    4.36012e-06


DD  step 78369999  vol min/aver 0.690  load imb.: force  1.5%  pme mesh/force 0.563
           Step           Time
       78370000   156740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58419e+03    2.38083e+04    1.66607e+04    1.38642e+03   -4.41453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33344e+03    1.41683e+05    4.71348e+05   -2.77138e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96530e+04   -2.87053e+06    5.66451e+05   -2.30408e+06    8.28822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.07928e+02   -2.60951e+00    4.42303e-06


DD  step 78374999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       78375000   156750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66458e+03    2.38541e+04    1.65222e+04    1.48510e+03   -4.37399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26808e+03    1.41890e+05    4.71580e+05   -2.76892e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93784e+04   -2.86869e+06    5.65121e+05   -2.30357e+06    8.28886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.07560e+02   -2.57565e+00    4.34949e-06


DD  step 78379999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       78380000   156760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75665e+03    2.34491e+04    1.66809e+04    1.27820e+03   -4.34270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23467e+03    1.41513e+05    4.71834e+05   -2.77498e+04   -3.53256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92121e+04   -2.87469e+06    5.65881e+05   -2.30881e+06    8.28948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.08468e+02   -7.08711e+01    4.44160e-06


DD  step 78384999  vol min/aver 0.729  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       78385000   156770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37384e+03    2.38995e+04    1.66585e+04    1.43048e+03   -4.39325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38683e+03    1.41271e+05    4.75871e+05   -2.77388e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94303e+04   -2.86969e+06    5.64135e+05   -2.30556e+06    8.29016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.08303e+02    1.58087e+02    4.31631e-06


DD  step 78389999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       78390000   156780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32204e+03    2.38007e+04    1.66092e+04    1.37046e+03   -4.41265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38580e+03    1.41468e+05    4.74129e+05   -2.77274e+04   -3.53505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93231e+04   -2.87478e+06    5.66168e+05   -2.30861e+06    8.29081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.08133e+02    2.18106e+01    4.42317e-06


DD  step 78394999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       78395000   156790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42546e+03    2.38323e+04    1.66645e+04    1.45332e+03   -4.38752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26756e+03    1.41372e+05    4.73853e+05   -2.77136e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95083e+04   -2.87045e+06    5.66161e+05   -2.30429e+06    8.29142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.07926e+02    3.49796e+01    4.34878e-06


DD  step 78399999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       78400000   156800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31485e+03    2.37290e+04    1.64486e+04    1.42302e+03   -4.25217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.50296e+03    1.41826e+05    4.74055e+05   -2.77621e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93676e+04   -2.86970e+06    5.64819e+05   -2.30488e+06    8.29214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09608e+02   -2.08653e+02    1.36600e+02    4.30480e-06


DD  step 78404999  vol min/aver 0.673  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       78405000   156810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34204e+03    2.40962e+04    1.64349e+04    1.36306e+03   -4.29929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26757e+03    1.41776e+05    4.71235e+05   -2.77530e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94174e+04   -2.87290e+06    5.67117e+05   -2.30579e+06    8.29279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10868e+02   -2.08517e+02    8.45605e+00    4.35287e-06

Writing checkpoint, step 78408550 at Wed Sep 13 18:16:54 2023



DD  step 78409999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       78410000   156820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42308e+03    2.41134e+04    1.65773e+04    1.43786e+03   -4.36839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22726e+03    1.41419e+05    4.73618e+05   -2.77192e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94642e+04   -2.87259e+06    5.65439e+05   -2.30715e+06    8.29346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.08009e+02    2.63429e+01    4.46399e-06


DD  step 78414999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       78415000   156830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45253e+03    2.41277e+04    1.63671e+04    1.42051e+03   -4.20428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18933e+03    1.41548e+05    4.72530e+05   -2.76901e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97384e+04   -2.87048e+06    5.67134e+05   -2.30335e+06    8.29409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.07574e+02   -9.02156e+00    4.36196e-06


DD  step 78419999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       78420000   156840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55079e+03    2.41637e+04    1.66176e+04    1.46085e+03   -4.38737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21903e+03    1.41295e+05    4.73485e+05   -2.77454e+04   -3.53012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93067e+04   -2.87015e+06    5.63388e+05   -2.30677e+06    8.29482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08824e+02   -2.08403e+02    3.36754e+01    4.42825e-06


DD  step 78424999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       78425000   156850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40089e+03    2.42496e+04    1.64506e+04    1.45451e+03   -4.32060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26695e+03    1.41388e+05    4.71641e+05   -2.77386e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94359e+04   -2.86844e+06    5.64258e+05   -2.30419e+06    8.29554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.08301e+02    2.38531e+01    4.35291e-06


DD  step 78429999  vol min/aver 0.636  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       78430000   156860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49711e+03    2.39695e+04    1.64638e+04    1.41703e+03   -4.22924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21786e+03    1.41377e+05    4.73180e+05   -2.77134e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94332e+04   -2.87146e+06    5.65363e+05   -2.30610e+06    8.29616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.07924e+02   -5.38057e+01    4.61712e-06


DD  step 78434999  vol min/aver 0.687  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       78435000   156870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41044e+03    2.42725e+04    1.66261e+04    1.40942e+03   -4.28587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12090e+03    1.41159e+05    4.70065e+05   -2.76809e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95429e+04   -2.86994e+06    5.65856e+05   -2.30409e+06    8.29682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.07437e+02   -4.43816e+01    4.48682e-06


DD  step 78439999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       78440000   156880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67031e+03    2.36305e+04    1.65171e+04    1.40170e+03   -4.18770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30261e+03    1.41839e+05    4.74033e+05   -2.77218e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93352e+04   -2.87176e+06    5.64690e+05   -2.30707e+06    8.29744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.08049e+02    2.55398e+01    4.43293e-06


DD  step 78444999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       78445000   156890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39962e+03    2.43279e+04    1.63240e+04    1.32205e+03   -4.26671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20839e+03    1.41513e+05    4.73870e+05   -2.76824e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94524e+04   -2.86909e+06    5.66817e+05   -2.30228e+06    8.29811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.07458e+02    5.59197e+01    4.51412e-06


DD  step 78449999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       78450000   156900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44811e+03    2.35613e+04    1.64794e+04    1.46452e+03   -4.29525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34672e+03    1.41760e+05    4.71943e+05   -2.77130e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97604e+04   -2.87017e+06    5.65187e+05   -2.30498e+06    8.29875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.07917e+02    1.80260e+01    4.41030e-06


DD  step 78454999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       78455000   156910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34846e+03    2.42220e+04    1.65208e+04    1.48653e+03   -4.29881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23575e+03    1.41673e+05    4.71708e+05   -2.77356e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94007e+04   -2.86972e+06    5.65382e+05   -2.30434e+06    8.29943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.08256e+02   -1.17769e+01    4.47778e-06


DD  step 78459999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       78460000   156920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41448e+03    2.41648e+04    1.66738e+04    1.40995e+03   -4.38909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32377e+03    1.41283e+05    4.74645e+05   -2.77110e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94835e+04   -2.87042e+06    5.65713e+05   -2.30471e+06    8.30014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07887e+02    3.88879e+01    4.40161e-06


DD  step 78464999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       78465000   156930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74655e+03    2.42402e+04    1.66014e+04    1.46057e+03   -4.47539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23892e+03    1.41125e+05    4.75926e+05   -2.76878e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92615e+04   -2.87275e+06    5.65328e+05   -2.30742e+06    8.30086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.07540e+02    2.14975e+01    4.38621e-06


DD  step 78469999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       78470000   156940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45353e+03    2.41354e+04    1.67471e+04    1.39210e+03   -4.48920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24142e+03    1.41727e+05    4.72292e+05   -2.77354e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96011e+04   -2.86862e+06    5.66359e+05   -2.30226e+06    8.30140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.08252e+02    2.45149e+01    4.38575e-06


DD  step 78474999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       78475000   156950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87720e+03    2.41282e+04    1.67209e+04    1.46200e+03   -4.36100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08610e+03    1.40939e+05    4.72093e+05   -2.77295e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94553e+04   -2.86970e+06    5.67458e+05   -2.30225e+06    8.30213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11055e+02   -2.08164e+02   -3.51996e+01    4.41480e-06


DD  step 78479999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       78480000   156960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41836e+03    2.39707e+04    1.66408e+04    1.45225e+03   -4.26966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33101e+03    1.41135e+05    4.75941e+05   -2.77329e+04   -3.53471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92784e+04   -2.87255e+06    5.64570e+05   -2.30798e+06    8.30283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.08216e+02    1.21984e+02    4.35227e-06


DD  step 78484999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       78485000   156970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54643e+03    2.40205e+04    1.66010e+04    1.60137e+03   -4.31944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35646e+03    1.41643e+05    4.73826e+05   -2.77580e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95521e+04   -2.87040e+06    5.67037e+05   -2.30336e+06    8.30347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.08591e+02    5.59989e+01    4.33692e-06


DD  step 78489999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       78490000   156980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20644e+03    2.39113e+04    1.65558e+04    1.45228e+03   -4.24666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13147e+03    1.42004e+05    4.70270e+05   -2.76862e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94492e+04   -2.87062e+06    5.65461e+05   -2.30516e+06    8.30413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.07516e+02   -7.18645e+01    4.34393e-06


DD  step 78494999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       78495000   156990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29647e+03    2.38678e+04    1.66402e+04    1.47116e+03   -4.32136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34039e+03    1.41464e+05    4.73458e+05   -2.77221e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.87124e+06    5.64530e+05   -2.30671e+06    8.30485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.08053e+02    4.63994e+00    4.40901e-06


DD  step 78499999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       78500000   157000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36606e+03    2.37975e+04    1.63877e+04    1.40832e+03   -4.40575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26323e+03    1.41429e+05    4.70864e+05   -2.76815e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93224e+04   -2.87219e+06    5.64194e+05   -2.30800e+06    8.30550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.07445e+02   -4.54525e+01    4.34879e-06


DD  step 78504999  vol min/aver 0.644  load imb.: force  1.8%  pme mesh/force 0.551
           Step           Time
       78505000   157010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59347e+03    2.40170e+04    1.64846e+04    1.43013e+03   -4.49222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21962e+03    1.41148e+05    4.71613e+05   -2.77394e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96437e+04   -2.87000e+06    5.64184e+05   -2.30581e+06    8.30620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09260e+02   -2.08312e+02    1.18989e+01    4.45519e-06


DD  step 78509999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       78510000   157020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74068e+03    2.42226e+04    1.64975e+04    1.33165e+03   -4.34383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35003e+03    1.41523e+05    4.72866e+05   -2.77185e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94634e+04   -2.86731e+06    5.65436e+05   -2.30187e+06    8.30689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.08000e+02    3.92622e+01    4.42589e-06


DD  step 78514999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       78515000   157030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25062e+03    2.35129e+04    1.64942e+04    1.45667e+03   -4.39273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31469e+03    1.41750e+05    4.72003e+05   -2.77106e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94609e+04   -2.87549e+06    5.63871e+05   -2.31161e+06    8.30754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09089e+02   -2.07882e+02   -5.14116e+01    4.25151e-06


DD  step 78519999  vol min/aver 0.667  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       78520000   157040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52661e+03    2.40627e+04    1.64584e+04    1.46110e+03   -4.29864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34699e+03    1.41520e+05    4.73947e+05   -2.77015e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96587e+04   -2.86970e+06    5.65974e+05   -2.30373e+06    8.30819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.07744e+02    4.90613e+01    4.29191e-06


DD  step 78524999  vol min/aver 0.686  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       78525000   157050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56685e+03    2.40672e+04    1.66062e+04    1.31790e+03   -4.29984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29146e+03    1.41098e+05    4.69316e+05   -2.77151e+04   -3.52420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96090e+04   -2.86835e+06    5.64351e+05   -2.30400e+06    8.30888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.07948e+02   -9.05682e+01    4.48409e-06


DD  step 78529999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       78530000   157060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60258e+03    2.43561e+04    1.66479e+04    1.46940e+03   -4.17746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27208e+03    1.40676e+05    4.70875e+05   -2.77428e+04   -3.52477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96355e+04   -2.86715e+06    5.67206e+05   -2.29995e+06    8.30954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10917e+02   -2.08363e+02    3.04869e+01    4.47916e-06


DD  step 78534999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       78535000   157070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29828e+03    2.36211e+04    1.67208e+04    1.35333e+03   -4.33530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29376e+03    1.41914e+05    4.71174e+05   -2.77044e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92957e+04   -2.87122e+06    5.65163e+05   -2.30606e+06    8.31016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.07788e+02   -6.17917e+01    4.39973e-06

Writing checkpoint, step 78538600 at Wed Sep 13 18:31:54 2023



DD  step 78539999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       78540000   157080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77284e+03    2.40874e+04    1.67294e+04    1.43953e+03   -4.33153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19401e+03    1.41435e+05    4.70384e+05   -2.76329e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95467e+04   -2.86738e+06    5.70022e+05   -2.29735e+06    8.31076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.06719e+02   -8.05656e+01    4.53206e-06


DD  step 78544999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       78545000   157090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22020e+03    2.36391e+04    1.65327e+04    1.44726e+03   -4.31611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34085e+03    1.41715e+05    4.71457e+05   -2.76978e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96559e+04   -2.87308e+06    5.65709e+05   -2.30737e+06    8.31148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.07689e+02   -4.88366e+01    4.28094e-06


DD  step 78549999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       78550000   157100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90736e+03    2.40693e+04    1.64737e+04    1.41656e+03   -4.32921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05465e+03    1.41168e+05    4.71628e+05   -2.77313e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95274e+04   -2.87140e+06    5.66580e+05   -2.30482e+06    8.31221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.08191e+02   -9.30682e+01    4.35990e-06


DD  step 78554999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       78555000   157110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57353e+03    2.39871e+04    1.68322e+04    1.45456e+03   -4.33969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20282e+03    1.41481e+05    4.72364e+05   -2.76535e+04   -3.52786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96222e+04   -2.86834e+06    5.64326e+05   -2.30401e+06    8.31286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.07027e+02   -4.04444e+01    4.45923e-06


DD  step 78559999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       78560000   157120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62683e+03    2.42339e+04    1.66199e+04    1.43326e+03   -4.31011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20892e+03    1.42043e+05    4.72532e+05   -2.76900e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94062e+04   -2.87009e+06    5.66725e+05   -2.30337e+06    8.31352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.07572e+02   -5.21918e+01    4.50663e-06


DD  step 78564999  vol min/aver 0.700  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       78565000   157130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73669e+03    2.39185e+04    1.66728e+04    1.44707e+03   -4.41003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35029e+03    1.41284e+05    4.72129e+05   -2.77331e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93733e+04   -2.86893e+06    5.65622e+05   -2.30331e+06    8.31417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.08219e+02    1.22236e+01    4.32384e-06


DD  step 78569999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       78570000   157140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53532e+03    2.41423e+04    1.64407e+04    1.42445e+03   -4.24787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30700e+03    1.41572e+05    4.71265e+05   -2.77257e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95304e+04   -2.87283e+06    5.66433e+05   -2.30640e+06    8.31484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.08107e+02   -2.19026e+01    4.50629e-06


DD  step 78574999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       78575000   157150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59564e+03    2.38956e+04    1.65595e+04    1.42059e+03   -4.32380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26242e+03    1.41799e+05    4.73474e+05   -2.77139e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95116e+04   -2.87078e+06    5.66968e+05   -2.30381e+06    8.31545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10786e+02   -2.07930e+02    3.11830e+01    4.30960e-06


DD  step 78579999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       78580000   157160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47904e+03    2.39424e+04    1.67004e+04    1.38256e+03   -4.43359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22129e+03    1.41394e+05    4.75493e+05   -2.77595e+04   -3.53585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94694e+04   -2.87396e+06    5.66560e+05   -2.30740e+06    8.31616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.08614e+02    5.21597e+01    4.37006e-06


DD  step 78584999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       78585000   157170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50172e+03    2.40663e+04    1.64786e+04    1.48496e+03   -4.23334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37320e+03    1.41588e+05    4.73261e+05   -2.77775e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92237e+04   -2.87204e+06    5.65770e+05   -2.30627e+06    8.31685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.08885e+02    4.24161e+01    4.23623e-06


DD  step 78589999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       78590000   157180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51767e+03    2.38512e+04    1.65804e+04    1.48871e+03   -4.22830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30171e+03    1.41037e+05    4.73233e+05   -2.77581e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94804e+04   -2.87004e+06    5.66530e+05   -2.30351e+06    8.31752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.08594e+02    1.77661e+01    4.31506e-06


DD  step 78594999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       78595000   157190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63928e+03    2.39687e+04    1.67375e+04    1.40137e+03   -4.31071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31960e+03    1.41604e+05    4.75082e+05   -2.77081e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96406e+04   -2.86796e+06    5.65742e+05   -2.30222e+06    8.31815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.07843e+02    7.08324e+01    4.34674e-06


DD  step 78599999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       78600000   157200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62540e+03    2.39729e+04    1.66808e+04    1.43268e+03   -4.42017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20543e+03    1.41597e+05    4.74911e+05   -2.77313e+04   -3.53659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95595e+04   -2.87475e+06    5.63759e+05   -2.31099e+06    8.31887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09027e+02   -2.08192e+02    2.16658e+01    4.35499e-06


DD  step 78604999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       78605000   157210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73706e+03    2.39763e+04    1.65057e+04    1.46532e+03   -4.37039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21884e+03    1.42214e+05    4.72607e+05   -2.76838e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94057e+04   -2.86670e+06    5.67802e+05   -2.29890e+06    8.31950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11244e+02   -2.07479e+02    8.34201e+00    4.41849e-06


DD  step 78609999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       78610000   157220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51649e+03    2.39484e+04    1.65951e+04    1.37672e+03   -4.34729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21101e+03    1.41825e+05    4.73987e+05   -2.77329e+04   -3.53467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.87378e+06    5.63791e+05   -2.30999e+06    8.32020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.08215e+02   -1.99895e+01    4.38108e-06


DD  step 78614999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       78615000   157230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64480e+03    2.38750e+04    1.67296e+04    1.39000e+03   -4.28592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30136e+03    1.41704e+05    4.69718e+05   -2.77013e+04   -3.52647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94086e+04   -2.86969e+06    5.63474e+05   -2.30621e+06    8.32084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08871e+02   -2.07742e+02   -8.56998e+01    4.38534e-06


DD  step 78619999  vol min/aver 0.658  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       78620000   157240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29538e+03    2.42441e+04    1.65333e+04    1.41433e+03   -4.29013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36540e+03    1.41880e+05    4.73457e+05   -2.77070e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93373e+04   -2.87014e+06    5.67377e+05   -2.30276e+06    8.32153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11011e+02   -2.07826e+02    3.71755e+01    4.43131e-06


DD  step 78624999  vol min/aver 0.698  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       78625000   157250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75188e+03    2.39824e+04    1.64969e+04    1.36496e+03   -4.24025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22139e+03    1.41169e+05    4.72826e+05   -2.77108e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94672e+04   -2.86913e+06    5.65071e+05   -2.30406e+06    8.32218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.07884e+02   -3.01926e+01    4.35235e-06


DD  step 78629999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       78630000   157260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62117e+03    2.40330e+04    1.66580e+04    1.38573e+03   -4.35122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19834e+03    1.41256e+05    4.70540e+05   -2.76875e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96090e+04   -2.86961e+06    5.66867e+05   -2.30274e+06    8.32286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.07535e+02   -7.47085e+01    4.46229e-06


DD  step 78634999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       78635000   157270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39173e+03    2.39335e+04    1.65443e+04    1.42740e+03   -4.26299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29445e+03    1.41143e+05    4.70709e+05   -2.76370e+04   -3.52610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95054e+04   -2.86905e+06    5.63996e+05   -2.30505e+06    8.32352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.06779e+02   -5.47509e+01    4.33009e-06


DD  step 78639999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       78640000   157280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43752e+03    2.38575e+04    1.63376e+04    1.43005e+03   -4.27847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30574e+03    1.41315e+05    4.73348e+05   -2.76896e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94789e+04   -2.87006e+06    5.63433e+05   -2.30663e+06    8.32415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08849e+02   -2.07567e+02   -1.90383e+01    4.39148e-06


DD  step 78644999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       78645000   157290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50237e+03    2.36340e+04    1.64746e+04    1.40130e+03   -4.28378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34219e+03    1.41397e+05    4.70434e+05   -2.77626e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92717e+04   -2.87252e+06    5.65703e+05   -2.30682e+06    8.32485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.08661e+02   -2.58587e+01    4.37247e-06


DD  step 78649999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       78650000   157300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58596e+03    2.40168e+04    1.67288e+04    1.48196e+03   -4.30527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10748e+03    1.41654e+05    4.70377e+05   -2.77348e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95651e+04   -2.86982e+06    5.66397e+05   -2.30343e+06    8.32559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.08244e+02   -4.26486e+01    4.27152e-06


DD  step 78654999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       78655000   157310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67956e+03    2.40906e+04    1.65151e+04    1.44778e+03   -4.29529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30580e+03    1.40890e+05    4.70830e+05   -2.77551e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93147e+04   -2.86904e+06    5.64941e+05   -2.30410e+06    8.32624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.08548e+02   -1.52181e+01    4.38226e-06


DD  step 78659999  vol min/aver 0.702  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       78660000   157320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37283e+03    2.40171e+04    1.66265e+04    1.39850e+03   -4.18078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26552e+03    1.41502e+05    4.75017e+05   -2.77321e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94448e+04   -2.87188e+06    5.64679e+05   -2.30720e+06    8.32690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.08203e+02    1.00500e+02    4.32789e-06


DD  step 78664999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       78665000   157330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35038e+03    2.36343e+04    1.63791e+04    1.42195e+03   -4.16310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29087e+03    1.41774e+05    4.70829e+05   -2.76853e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93648e+04   -2.87426e+06    5.64684e+05   -2.30958e+06    8.32757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.07502e+02   -9.88476e+01    4.51166e-06

Writing checkpoint, step 78668650 at Wed Sep 13 18:46:54 2023



DD  step 78669999  vol min/aver 0.716  load imb.: force  1.8%  pme mesh/force 0.561
           Step           Time
       78670000   157340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76694e+03    2.39170e+04    1.66167e+04    1.55008e+03   -4.40419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32689e+03    1.41246e+05    4.72446e+05   -2.77572e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93962e+04   -2.86892e+06    5.67897e+05   -2.30102e+06    8.32824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11296e+02   -2.08581e+02    7.65613e+01    4.52430e-06


DD  step 78674999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       78675000   157350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58878e+03    2.44542e+04    1.66112e+04    1.35815e+03   -4.23690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11185e+03    1.41401e+05    4.72970e+05   -2.77044e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97883e+04   -2.86815e+06    5.63519e+05   -2.30463e+06    8.32894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.07788e+02    4.61453e+00    4.37091e-06


DD  step 78679999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       78680000   157360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49466e+03    2.39932e+04    1.65179e+04    1.47043e+03   -4.23794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28600e+03    1.40953e+05    4.73594e+05   -2.77414e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96236e+04   -2.87155e+06    5.64044e+05   -2.30751e+06    8.32961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09184e+02   -2.08342e+02    7.50255e+00    4.40995e-06


DD  step 78684999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       78685000   157370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49587e+03    2.36886e+04    1.66813e+04    1.43021e+03   -4.32401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14868e+03    1.41666e+05    4.71956e+05   -2.77138e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96222e+04   -2.86938e+06    5.65226e+05   -2.30415e+06    8.33017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.07928e+02    1.09091e+01    4.52619e-06


DD  step 78689999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       78690000   157380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66681e+03    2.39494e+04    1.66160e+04    1.51430e+03   -4.32635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17421e+03    1.41042e+05    4.72708e+05   -2.76860e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96199e+04   -2.86957e+06    5.65496e+05   -2.30408e+06    8.33084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.07513e+02   -4.76374e+01    4.50823e-06


DD  step 78694999  vol min/aver 0.707  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       78695000   157390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57250e+03    2.39274e+04    1.65274e+04    1.41740e+03   -4.26464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18481e+03    1.42097e+05    4.74412e+05   -2.76810e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93482e+04   -2.86985e+06    5.66549e+05   -2.30330e+06    8.33154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.07438e+02   -6.95961e+00    4.40788e-06


DD  step 78699999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       78700000   157400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51425e+03    2.39062e+04    1.69140e+04    1.43329e+03   -4.27657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30393e+03    1.41894e+05    4.73616e+05   -2.76657e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.86922e+06    5.65346e+05   -2.30387e+06    8.33221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.07208e+02    6.68728e+01    4.39798e-06


DD  step 78704999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       78705000   157410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29017e+03    2.39087e+04    1.64574e+04    1.42962e+03   -4.17475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21983e+03    1.41970e+05    4.73398e+05   -2.77004e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92388e+04   -2.87093e+06    5.65372e+05   -2.30556e+06    8.33287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.07728e+02    2.63422e+01    4.34713e-06


DD  step 78709999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       78710000   157420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60597e+03    2.44025e+04    1.66205e+04    1.42991e+03   -4.35675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15625e+03    1.41873e+05    4.73850e+05   -2.77085e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93946e+04   -2.86773e+06    5.67068e+05   -2.30066e+06    8.33351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.07849e+02    5.58956e+01    4.52870e-06


DD  step 78714999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       78715000   157430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83593e+03    2.40376e+04    1.65587e+04    1.45253e+03   -4.28411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23801e+03    1.41403e+05    4.72907e+05   -2.77045e+04   -3.52749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93587e+04   -2.86769e+06    5.63969e+05   -2.30372e+06    8.33423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.07789e+02   -3.56663e+01    4.32780e-06


DD  step 78719999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       78720000   157440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27493e+03    2.43148e+04    1.64810e+04    1.41550e+03   -4.28460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29506e+03    1.41071e+05    4.75109e+05   -2.77871e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92293e+04   -2.87178e+06    5.64129e+05   -2.30765e+06    8.33488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09230e+02   -2.09028e+02    1.35678e+02    4.55061e-06


DD  step 78724999  vol min/aver 0.711  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       78725000   157450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56405e+03    2.39308e+04    1.66007e+04    1.31489e+03   -4.27078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25792e+03    1.41300e+05    4.72315e+05   -2.76900e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96620e+04   -2.87017e+06    5.65301e+05   -2.30487e+06    8.33551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.07572e+02   -3.24342e+01    4.47343e-06


DD  step 78729999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       78730000   157460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62453e+03    2.40396e+04    1.65286e+04    1.36613e+03   -4.33629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24900e+03    1.41312e+05    4.74025e+05   -2.77161e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96148e+04   -2.87142e+06    5.65202e+05   -2.30622e+06    8.33622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.07964e+02   -2.67334e+01    4.38031e-06


DD  step 78734999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       78735000   157470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60873e+03    2.41270e+04    1.65177e+04    1.35882e+03   -4.34673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25335e+03    1.41777e+05    4.71627e+05   -2.76982e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93341e+04   -2.86933e+06    5.67462e+05   -2.30187e+06    8.33694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11057e+02   -2.07695e+02    1.53518e+01    4.45149e-06


DD  step 78739999  vol min/aver 0.706  load imb.: force  1.7%  pme mesh/force 0.563
           Step           Time
       78740000   157480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22101e+03    2.44189e+04    1.65093e+04    1.48005e+03   -4.26405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22823e+03    1.41355e+05    4.70127e+05   -2.76519e+04   -3.52586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.86897e+06    5.63693e+05   -2.30527e+06    8.33756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08991e+02   -2.07002e+02   -8.65044e+01    4.45933e-06


DD  step 78744999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       78745000   157490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86975e+03    2.40142e+04    1.64039e+04    1.34251e+03   -4.32164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09517e+03    1.41550e+05    4.73043e+05   -2.77914e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97380e+04   -2.86921e+06    5.65470e+05   -2.30374e+06    8.33823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.09093e+02    9.86978e+00    4.43605e-06


DD  step 78749999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       78750000   157500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60000e+03    2.40553e+04    1.64080e+04    1.37927e+03   -4.24918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32951e+03    1.41531e+05    4.67463e+05   -2.77513e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94754e+04   -2.87085e+06    5.65824e+05   -2.30503e+06    8.33889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.08491e+02   -1.08663e+02    4.45536e-06


DD  step 78754999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       78755000   157510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35692e+03    2.38605e+04    1.66041e+04    1.43651e+03   -4.25162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24664e+03    1.41450e+05    4.71348e+05   -2.77342e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94537e+04   -2.87107e+06    5.65802e+05   -2.30527e+06    8.33953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.08234e+02   -1.70500e+01    4.45416e-06


DD  step 78759999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       78760000   157520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61952e+03    2.38547e+04    1.64138e+04    1.48961e+03   -4.28993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25032e+03    1.41342e+05    4.73411e+05   -2.76747e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95469e+04   -2.86950e+06    5.66761e+05   -2.30274e+06    8.34020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.07343e+02    2.44702e+01    4.55280e-06


DD  step 78764999  vol min/aver 0.704  load imb.: force  1.8%  pme mesh/force 0.561
           Step           Time
       78765000   157530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67588e+03    2.38663e+04    1.66663e+04    1.39166e+03   -4.38977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23800e+03    1.41984e+05    4.72137e+05   -2.76888e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95881e+04   -2.86745e+06    5.66759e+05   -2.30069e+06    8.34094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10672e+02   -2.07554e+02   -5.34988e+01    4.47304e-06


DD  step 78769999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       78770000   157540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53743e+03    2.38143e+04    1.66392e+04    1.45494e+03   -4.29987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37433e+03    1.41170e+05    4.69695e+05   -2.77204e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93884e+04   -2.87182e+06    5.64103e+05   -2.30772e+06    8.34160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.08027e+02   -3.87013e+01    4.24323e-06


DD  step 78774999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       78775000   157550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48853e+03    2.39417e+04    1.66576e+04    1.41095e+03   -4.22685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27748e+03    1.41967e+05    4.71327e+05   -2.77453e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97176e+04   -2.87019e+06    5.65238e+05   -2.30495e+06    8.34229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.08401e+02    8.24341e-01    4.31019e-06


DD  step 78779999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       78780000   157560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70656e+03    2.40843e+04    1.65099e+04    1.45689e+03   -4.26524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21060e+03    1.41264e+05    4.71127e+05   -2.76511e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94262e+04   -2.86942e+06    5.64905e+05   -2.30451e+06    8.34290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.06990e+02   -8.85726e+01    4.38113e-06


DD  step 78784999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       78785000   157570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43559e+03    2.44281e+04    1.64246e+04    1.45158e+03   -4.46838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16576e+03    1.41422e+05    4.73065e+05   -2.76994e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95767e+04   -2.87103e+06    5.68480e+05   -2.30255e+06    8.34360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11615e+02   -2.07712e+02   -2.08200e+01    4.42216e-06


DD  step 78789999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       78790000   157580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32138e+03    2.40483e+04    1.63442e+04    1.39708e+03   -4.27478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32380e+03    1.41745e+05    4.71592e+05   -2.76589e+04   -3.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96937e+04   -2.86703e+06    5.66415e+05   -2.30062e+06    8.34424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10483e+02   -2.07107e+02    8.71910e+01    4.48384e-06


DD  step 78794999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       78795000   157590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60808e+03    2.37901e+04    1.66344e+04    1.50587e+03   -4.23368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13939e+03    1.41718e+05    4.70606e+05   -2.77148e+04   -3.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96137e+04   -2.86794e+06    5.66672e+05   -2.30126e+06    8.34492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.07943e+02   -5.75286e+01    4.36908e-06

Writing checkpoint, step 78798700 at Wed Sep 13 19:01:54 2023



DD  step 78799999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       78800000   157600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38863e+03    2.38158e+04    1.65341e+04    1.39116e+03   -4.31749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36787e+03    1.41216e+05    4.69944e+05   -2.77324e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92137e+04   -2.87329e+06    5.64443e+05   -2.30885e+06    8.34562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.08208e+02   -8.02121e+01    4.37156e-06


DD  step 78804999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       78805000   157610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28866e+03    2.44490e+04    1.64119e+04    1.42430e+03   -4.23551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18803e+03    1.41740e+05    4.69701e+05   -2.77078e+04   -3.52359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93647e+04   -2.86696e+06    5.65986e+05   -2.30098e+06    8.34629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.07840e+02   -4.73232e+01    4.48913e-06


DD  step 78809999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       78810000   157620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64505e+03    2.39958e+04    1.64882e+04    1.44696e+03   -4.15743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24708e+03    1.41369e+05    4.70100e+05   -2.76725e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96647e+04   -2.86817e+06    5.65197e+05   -2.30297e+06    8.34700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.07310e+02   -7.06948e+01    4.42464e-06


DD  step 78814999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       78815000   157630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75112e+03    2.40126e+04    1.66057e+04    1.42481e+03   -4.25098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21222e+03    1.41035e+05    4.74124e+05   -2.77242e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94196e+04   -2.87182e+06    5.68367e+05   -2.30345e+06    8.34760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11553e+02   -2.08086e+02    6.22515e+01    4.58926e-06


DD  step 78819999  vol min/aver 0.703  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       78820000   157640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61696e+03    2.38446e+04    1.67433e+04    1.51052e+03   -4.35039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18256e+03    1.41336e+05    4.73307e+05   -2.77006e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95998e+04   -2.86961e+06    5.64898e+05   -2.30471e+06    8.34832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.07731e+02    6.41693e+00    4.42133e-06


DD  step 78824999  vol min/aver 0.706  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       78825000   157650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39606e+03    2.38642e+04    1.66935e+04    1.49198e+03   -4.16762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40597e+03    1.41400e+05    4.76235e+05   -2.77185e+04   -3.53594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93836e+04   -2.87296e+06    5.66023e+05   -2.30694e+06    8.34893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.08000e+02    9.52369e+01    4.29526e-06


DD  step 78829999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       78830000   157660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61367e+03    2.39908e+04    1.63321e+04    1.46282e+03   -4.35038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16093e+03    1.41387e+05    4.74747e+05   -2.76923e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95093e+04   -2.86950e+06    5.65322e+05   -2.30418e+06    8.34961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07607e+02   -5.32417e+00    4.42126e-06


DD  step 78834999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       78835000   157670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18522e+03    2.38918e+04    1.65332e+04    1.42179e+03   -4.27159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32915e+03    1.41923e+05    4.73238e+05   -2.77308e+04   -3.53264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94648e+04   -2.87266e+06    5.64782e+05   -2.30787e+06    8.35028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.08183e+02    4.50022e+01    4.49049e-06


DD  step 78839999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       78840000   157680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65934e+03    2.37905e+04    1.64458e+04    1.53872e+03   -4.24560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33466e+03    1.41330e+05    4.73675e+05   -2.77680e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93390e+04   -2.87228e+06    5.67555e+05   -2.30472e+06    8.35094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11108e+02   -2.08743e+02    5.36828e+01    4.39740e-06


DD  step 78844999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       78845000   157690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64299e+03    2.41402e+04    1.64729e+04    1.40111e+03   -4.26022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34782e+03    1.41347e+05    4.73110e+05   -2.76999e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94909e+04   -2.87066e+06    5.64048e+05   -2.30662e+06    8.35167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09186e+02   -2.07720e+02   -1.55797e+01    4.45016e-06


DD  step 78849999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       78850000   157700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19857e+03    2.42973e+04    1.66854e+04    1.44828e+03   -4.37013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38168e+03    1.41011e+05    4.70567e+05   -2.77331e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.87157e+06    5.65301e+05   -2.30627e+06    8.35232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.08219e+02    2.62506e+01    4.36127e-06


DD  step 78854999  vol min/aver 0.700  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       78855000   157710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61975e+03    2.40327e+04    1.65850e+04    1.34681e+03   -4.17064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34515e+03    1.41165e+05    4.71091e+05   -2.77423e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95181e+04   -2.87111e+06    5.63979e+05   -2.30713e+06    8.35299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.08357e+02   -8.50346e+00    4.34100e-06


DD  step 78859999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       78860000   157720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44120e+03    2.44196e+04    1.65606e+04    1.38920e+03   -4.32936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13805e+03    1.40969e+05    4.72979e+05   -2.77611e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92933e+04   -2.87264e+06    5.63672e+05   -2.30897e+06    8.35367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.08639e+02    6.80359e-01    4.44298e-06


DD  step 78864999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       78865000   157730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48418e+03    2.42095e+04    1.67682e+04    1.44398e+03   -4.30976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19835e+03    1.41385e+05    4.75437e+05   -2.76929e+04   -3.53497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95073e+04   -2.87254e+06    5.67348e+05   -2.30519e+06    8.35430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.07616e+02    4.73056e+01    4.45579e-06


DD  step 78869999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       78870000   157740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39509e+03    2.38973e+04    1.65674e+04    1.42215e+03   -4.32567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21229e+03    1.41392e+05    4.71197e+05   -2.77265e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94108e+04   -2.87028e+06    5.63461e+05   -2.30682e+06    8.35498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08864e+02   -2.08119e+02   -1.53968e+01    4.30152e-06


DD  step 78874999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       78875000   157750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87175e+03    2.38894e+04    1.65094e+04    1.38397e+03   -4.31775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23834e+03    1.41190e+05    4.73549e+05   -2.77323e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97497e+04   -2.87113e+06    5.66559e+05   -2.30457e+06    8.35561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.08206e+02   -2.20647e+00    4.32170e-06


DD  step 78879999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       78880000   157760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55797e+03    2.40951e+04    1.65553e+04    1.49197e+03   -4.33217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32887e+03    1.41406e+05    4.73553e+05   -2.76934e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94078e+04   -2.86854e+06    5.65791e+05   -2.30275e+06    8.35624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.07623e+02    8.44956e+01    4.17013e-06


DD  step 78884999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       78885000   157770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56697e+03    2.37146e+04    1.65879e+04    1.44279e+03   -4.26507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35405e+03    1.41660e+05    4.69394e+05   -2.77117e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94016e+04   -2.87215e+06    5.65397e+05   -2.30675e+06    8.35694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07897e+02   -1.00741e+02    4.40878e-06


DD  step 78889999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       78890000   157780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68550e+03    2.37603e+04    1.66030e+04    1.47152e+03   -4.10723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28639e+03    1.42239e+05    4.71479e+05   -2.77005e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95004e+04   -2.87009e+06    5.64850e+05   -2.30524e+06    8.35761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.07730e+02   -4.50882e-01    4.25740e-06


DD  step 78894999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       78895000   157790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55405e+03    2.38325e+04    1.65048e+04    1.45480e+03   -4.22445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33470e+03    1.41310e+05    4.74489e+05   -2.77097e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91784e+04   -2.87038e+06    5.66969e+05   -2.30341e+06    8.35826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.07867e+02    5.93140e+01    4.27679e-06


DD  step 78899999  vol min/aver 0.702  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       78900000   157800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45180e+03    2.35364e+04    1.65723e+04    1.51911e+03   -4.25729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29592e+03    1.42095e+05    4.72854e+05   -2.77266e+04   -3.53624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93412e+04   -2.87656e+06    5.64069e+05   -2.31249e+06    8.35894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09197e+02   -2.08121e+02   -6.78417e+01    4.43214e-06


DD  step 78904999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       78905000   157810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24519e+03    2.40426e+04    1.65678e+04    1.33359e+03   -4.24838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19881e+03    1.41366e+05    4.71103e+05   -2.76435e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93413e+04   -2.87171e+06    5.64021e+05   -2.30769e+06    8.35960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09171e+02   -2.06876e+02   -5.56445e+01    4.40576e-06


DD  step 78909999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.596
           Step           Time
       78910000   157820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54041e+03    2.38087e+04    1.68481e+04    1.50457e+03   -4.24398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23183e+03    1.41944e+05    4.74292e+05   -2.77179e+04   -3.53367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93546e+04   -2.87211e+06    5.67056e+05   -2.30505e+06    8.36030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.07991e+02    5.93617e+00    4.26603e-06


DD  step 78914999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       78915000   157830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58443e+03    2.41465e+04    1.67632e+04    1.45593e+03   -4.21293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29110e+03    1.41674e+05    4.67356e+05   -2.77158e+04   -3.52523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94084e+04   -2.87048e+06    5.64907e+05   -2.30558e+06    8.36097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.07959e+02   -1.34153e+02    4.41531e-06


DD  step 78919999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       78920000   157840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58748e+03    2.37903e+04    1.65904e+04    1.47313e+03   -4.11680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27106e+03    1.41619e+05    4.71535e+05   -2.77013e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96370e+04   -2.87091e+06    5.66680e+05   -2.30423e+06    8.36162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.07741e+02   -1.52945e+01    4.49813e-06


DD  step 78924999  vol min/aver 0.744  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       78925000   157850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30707e+03    2.40529e+04    1.64308e+04    1.43447e+03   -4.26459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19841e+03    1.41427e+05    4.72169e+05   -2.76667e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95104e+04   -2.87195e+06    5.64259e+05   -2.30769e+06    8.36227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09302e+02   -2.07224e+02   -9.33685e+01    4.32459e-06

Writing checkpoint, step 78928850 at Wed Sep 13 19:16:54 2023



DD  step 78929999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       78930000   157860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60895e+03    2.42176e+04    1.65645e+04    1.46404e+03   -4.37429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23763e+03    1.40890e+05    4.71988e+05   -2.76984e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96697e+04   -2.87132e+06    5.66300e+05   -2.30502e+06    8.36293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.07698e+02   -4.64590e+01    4.39781e-06


DD  step 78934999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       78935000   157870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68739e+03    2.38918e+04    1.64509e+04    1.47351e+03   -4.21569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14887e+03    1.41073e+05    4.71802e+05   -2.77430e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94843e+04   -2.87181e+06    5.67116e+05   -2.30469e+06    8.36361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10868e+02   -2.08367e+02   -4.43022e+01    4.44931e-06


DD  step 78939999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       78940000   157880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76095e+03    2.38783e+04    1.64530e+04    1.40359e+03   -4.27536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10944e+03    1.41398e+05    4.70841e+05   -2.76976e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96986e+04   -2.86968e+06    5.64137e+05   -2.30554e+06    8.36429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09235e+02   -2.07687e+02   -8.18073e+01    4.35186e-06


DD  step 78944999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       78945000   157890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68788e+03    2.38131e+04    1.67733e+04    1.52183e+03   -4.34214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27664e+03    1.41141e+05    4.74549e+05   -2.76765e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93781e+04   -2.86910e+06    5.66578e+05   -2.30253e+06    8.36495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.07371e+02    6.17615e+01    4.48484e-06


DD  step 78949999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       78950000   157900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65877e+03    2.37115e+04    1.64585e+04    1.39208e+03   -4.32077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30745e+03    1.41821e+05    4.73077e+05   -2.77118e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94592e+04   -2.87236e+06    5.65734e+05   -2.30663e+06    8.36557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.07899e+02    4.27541e+00    4.42441e-06


DD  step 78954999  vol min/aver 0.713  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       78955000   157910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90233e+03    2.46671e+04    1.63288e+04    1.42406e+03   -4.15192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18007e+03    1.41055e+05    4.72475e+05   -2.77036e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96874e+04   -2.86677e+06    5.67720e+05   -2.29905e+06    8.36627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11199e+02   -2.07777e+02    3.64134e+00    4.48420e-06


DD  step 78959999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       78960000   157920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54326e+03    2.39124e+04    1.64133e+04    1.38510e+03   -4.27867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17999e+03    1.41012e+05    4.71967e+05   -2.77231e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95988e+04   -2.87260e+06    5.68388e+05   -2.30422e+06    8.36686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11565e+02   -2.08068e+02   -3.55391e+01    4.35173e-06


DD  step 78964999  vol min/aver 0.708  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       78965000   157930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48952e+03    2.38416e+04    1.66820e+04    1.37120e+03   -4.29826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25106e+03    1.41633e+05    4.72102e+05   -2.77316e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93729e+04   -2.87138e+06    5.65321e+05   -2.30606e+06    8.36759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.08196e+02   -3.55909e+01    4.50310e-06


DD  step 78969999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       78970000   157940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67373e+03    2.40240e+04    1.67312e+04    1.48228e+03   -4.36173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14499e+03    1.41228e+05    4.73342e+05   -2.77196e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95193e+04   -2.87435e+06    5.67225e+05   -2.30713e+06    8.36826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10927e+02   -2.08016e+02   -3.35074e+01    4.27891e-06


DD  step 78974999  vol min/aver 0.699  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       78975000   157950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52764e+03    2.37133e+04    1.63848e+04    1.54674e+03   -4.33650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26897e+03    1.41952e+05    4.72105e+05   -2.76655e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93682e+04   -2.87147e+06    5.63698e+05   -2.30777e+06    8.36892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08994e+02   -2.07206e+02   -6.17216e+01    4.27377e-06


DD  step 78979999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       78980000   157960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19510e+03    2.39113e+04    1.63541e+04    1.41724e+03   -4.26631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33517e+03    1.41639e+05    4.71190e+05   -2.77442e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95349e+04   -2.87030e+06    5.65807e+05   -2.30450e+06    8.36959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.08385e+02    3.79749e+01    4.31921e-06


DD  step 78984999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       78985000   157970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62097e+03    2.41378e+04    1.63861e+04    1.50163e+03   -4.33794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26746e+03    1.41730e+05    4.72747e+05   -2.76024e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97565e+04   -2.86730e+06    5.65848e+05   -2.30145e+06    8.37027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.06262e+02   -7.31532e+01    4.43243e-06


DD  step 78989999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       78990000   157980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22276e+03    2.40871e+04    1.63192e+04    1.36279e+03   -4.10159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32002e+03    1.41596e+05    4.76786e+05   -2.77160e+04   -3.53583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94326e+04   -2.87252e+06    5.65408e+05   -2.30711e+06    8.37091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.07962e+02    1.01484e+02    4.40402e-06


DD  step 78994999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       78995000   157990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69610e+03    2.37597e+04    1.65821e+04    1.36704e+03   -4.27176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29060e+03    1.41889e+05    4.72597e+05   -2.77014e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93252e+04   -2.87243e+06    5.65088e+05   -2.30734e+06    8.37156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.07743e+02   -8.01385e+01    4.48224e-06


DD  step 78999999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       79000000   158000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45847e+03    2.38123e+04    1.65601e+04    1.37107e+03   -4.22600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12827e+03    1.41312e+05    4.75867e+05   -2.77099e+04   -3.53875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.87674e+06    5.63661e+05   -2.31308e+06    8.37229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08974e+02   -2.07871e+02    3.52780e+01    4.40216e-06


DD  step 79004999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       79005000   158010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27421e+03    2.39860e+04    1.68800e+04    1.39958e+03   -4.36139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35549e+03    1.41540e+05    4.72739e+05   -2.77077e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93571e+04   -2.87181e+06    5.66387e+05   -2.30542e+06    8.37290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.07838e+02    3.15472e+01    4.33712e-06


DD  step 79009999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       79010000   158020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48081e+03    2.37290e+04    1.66544e+04    1.41853e+03   -4.20490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14669e+03    1.41557e+05    4.71843e+05   -2.76911e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94912e+04   -2.87113e+06    5.63667e+05   -2.30747e+06    8.37358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08977e+02   -2.07589e+02   -7.82905e+01    4.31449e-06


DD  step 79014999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       79015000   158030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85859e+03    2.37534e+04    1.67126e+04    1.47713e+03   -4.16753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13828e+03    1.41895e+05    4.72919e+05   -2.77507e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96853e+04   -2.87062e+06    5.66121e+05   -2.30450e+06    8.37428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.08482e+02   -8.27094e+00    4.48671e-06


DD  step 79019999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       79020000   158040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49229e+03    2.40966e+04    1.65250e+04    1.40231e+03   -4.21289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07293e+03    1.41568e+05    4.70966e+05   -2.76791e+04   -3.52626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95646e+04   -2.86847e+06    5.65529e+05   -2.30294e+06    8.37491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.07408e+02   -6.29642e+01    4.43002e-06


DD  step 79024999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       79025000   158050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55055e+03    2.39214e+04    1.64996e+04    1.54914e+03   -4.15641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22036e+03    1.41544e+05    4.70586e+05   -2.76983e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95148e+04   -2.86834e+06    5.63036e+05   -2.30530e+06    8.37561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08631e+02   -2.07697e+02   -5.27777e+01    4.24205e-06


DD  step 79029999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       79030000   158060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65055e+03    2.42382e+04    1.65495e+04    1.39727e+03   -4.22331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26217e+03    1.41844e+05    4.72964e+05   -2.76428e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96313e+04   -2.86850e+06    5.66902e+05   -2.30160e+06    8.37627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.06866e+02    1.67824e+01    4.52226e-06


DD  step 79034999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       79035000   158070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03519e+03    2.43599e+04    1.64056e+04    1.46702e+03   -4.23717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19895e+03    1.41074e+05    4.75000e+05   -2.76830e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94703e+04   -2.86854e+06    5.65780e+05   -2.30276e+06    8.37703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.07468e+02    2.27757e+01    4.37567e-06


DD  step 79039999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       79040000   158080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78511e+03    2.39038e+04    1.64504e+04    1.42113e+03   -4.35106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30204e+03    1.41224e+05    4.73091e+05   -2.77224e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92506e+04   -2.87045e+06    5.66123e+05   -2.30433e+06    8.37757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.08057e+02    1.73494e+01    4.42734e-06


DD  step 79044999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       79045000   158090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80426e+03    2.41674e+04    1.67194e+04    1.38451e+03   -4.20478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29067e+03    1.41278e+05    4.71388e+05   -2.77034e+04   -3.52577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94400e+04   -2.86721e+06    5.67548e+05   -2.29966e+06    8.37830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11105e+02   -2.07773e+02   -1.13757e+01    4.41073e-06


DD  step 79049999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       79050000   158100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64887e+03    2.37656e+04    1.65132e+04    1.42644e+03   -4.12023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23103e+03    1.41609e+05    4.72032e+05   -2.76832e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95304e+04   -2.87240e+06    5.63306e+05   -2.30909e+06    8.37895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08779e+02   -2.07471e+02   -8.56532e+01    4.40955e-06


DD  step 79054999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       79055000   158110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63366e+03    2.45107e+04    1.65656e+04    1.44142e+03   -4.28402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30984e+03    1.42116e+05    4.71830e+05   -2.76752e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98151e+04   -2.86658e+06    5.68462e+05   -2.29811e+06    8.37963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11605e+02   -2.07352e+02    4.45471e+01    4.58605e-06

Writing checkpoint, step 79058950 at Wed Sep 13 19:31:54 2023



DD  step 79059999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       79060000   158120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23059e+03    2.39798e+04    1.65410e+04    1.43885e+03   -4.21059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33712e+03    1.41566e+05    4.71457e+05   -2.77026e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.86962e+06    5.64739e+05   -2.30488e+06    8.38028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.07761e+02    1.55276e+01    4.41264e-06


DD  step 79064999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       79065000   158130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68498e+03    2.38104e+04    1.64386e+04    1.30067e+03   -4.29605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27877e+03    1.41190e+05    4.69947e+05   -2.77566e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94027e+04   -2.87136e+06    5.64936e+05   -2.30642e+06    8.38092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.08571e+02   -4.99012e+01    4.38678e-06


DD  step 79069999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       79070000   158140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37614e+03    2.43477e+04    1.66691e+04    1.42218e+03   -4.18405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27262e+03    1.41249e+05    4.77209e+05   -2.77730e+04   -3.53597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95343e+04   -2.87184e+06    5.67298e+05   -2.30454e+06    8.38160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10968e+02   -2.08817e+02    1.68173e+02    4.45250e-06


DD  step 79074999  vol min/aver 0.711  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       79075000   158150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69466e+03    2.43921e+04    1.65615e+04    1.42652e+03   -4.25157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36448e+03    1.40880e+05    4.70624e+05   -2.77623e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93577e+04   -2.87001e+06    5.68652e+05   -2.30136e+06    8.38224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11710e+02   -2.08656e+02    2.38527e+01    4.42118e-06


DD  step 79079999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       79080000   158160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57998e+03    2.38562e+04    1.66454e+04    1.47867e+03   -4.29786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27350e+03    1.41589e+05    4.72631e+05   -2.76629e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96880e+04   -2.86833e+06    5.66893e+05   -2.30144e+06    8.38294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.07167e+02   -3.55952e+00    4.48742e-06


DD  step 79084999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       79085000   158170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78172e+03    2.41176e+04    1.65200e+04    1.45019e+03   -4.37029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19461e+03    1.40866e+05    4.72521e+05   -2.77532e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94305e+04   -2.86934e+06    5.67997e+05   -2.30134e+06    8.38364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11350e+02   -2.08520e+02    1.02359e+01    4.42428e-06


DD  step 79089999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       79090000   158180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52029e+03    2.44609e+04    1.65502e+04    1.45690e+03   -4.20123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25692e+03    1.40943e+05    4.73606e+05   -2.77080e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96901e+04   -2.86718e+06    5.64279e+05   -2.30290e+06    8.38434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.07842e+02    8.08385e+01    4.36536e-06


DD  step 79094999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       79095000   158190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36560e+03    2.45217e+04    1.65817e+04    1.42455e+03   -4.20341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21750e+03    1.41093e+05    4.72454e+05   -2.77269e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95372e+04   -2.86917e+06    5.65968e+05   -2.30321e+06    8.38497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.08126e+02    2.26878e+01    4.36345e-06


DD  step 79099999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       79100000   158200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84734e+03    2.40192e+04    1.65697e+04    1.42853e+03   -4.16309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10479e+03    1.40787e+05    4.71899e+05   -2.76995e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93379e+04   -2.87168e+06    5.64443e+05   -2.30724e+06    8.38566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.07715e+02   -6.28170e+01    4.45810e-06


DD  step 79104999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       79105000   158210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47405e+03    2.42415e+04    1.66648e+04    1.44798e+03   -4.23604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23095e+03    1.40682e+05    4.73748e+05   -2.77284e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97907e+04   -2.87049e+06    5.66868e+05   -2.30362e+06    8.38633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.08148e+02    2.88327e+01    4.35967e-06


DD  step 79109999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       79110000   158220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49642e+03    2.37123e+04    1.66997e+04    1.41524e+03   -4.19351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25429e+03    1.41032e+05    4.73207e+05   -2.76669e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94372e+04   -2.87122e+06    5.62751e+05   -2.30847e+06    8.38702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08475e+02   -2.07227e+02   -4.63440e+01    4.45390e-06


DD  step 79114999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       79115000   158230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63872e+03    2.39754e+04    1.65722e+04    1.51051e+03   -4.28447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30212e+03    1.41305e+05    4.72503e+05   -2.76720e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95471e+04   -2.86722e+06    5.65350e+05   -2.30187e+06    8.38767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.07303e+02    3.11704e+01    4.43249e-06


DD  step 79119999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       79120000   158240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36826e+03    2.41060e+04    1.66108e+04    1.45760e+03   -4.33257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20807e+03    1.41247e+05    4.70970e+05   -2.76807e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95176e+04   -2.87024e+06    5.64243e+05   -2.30600e+06    8.38832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.07434e+02   -6.22948e+01    4.44604e-06


DD  step 79124999  vol min/aver 0.663  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       79125000   158250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66332e+03    2.39073e+04    1.65154e+04    1.34550e+03   -4.32214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41789e+03    1.41458e+05    4.72718e+05   -2.76972e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97589e+04   -2.87074e+06    5.65707e+05   -2.30503e+06    8.38902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.07680e+02    1.33454e+01    4.30844e-06


DD  step 79129999  vol min/aver 0.652  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       79130000   158260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69709e+03    2.41532e+04    1.66691e+04    1.34254e+03   -4.20221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21658e+03    1.41369e+05    4.67735e+05   -2.76596e+04   -3.52336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94347e+04   -2.86860e+06    5.65482e+05   -2.30312e+06    8.38969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.07118e+02   -1.35642e+02    4.52512e-06


DD  step 79134999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       79135000   158270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54846e+03    2.37920e+04    1.66657e+04    1.41680e+03   -4.24535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08259e+03    1.41089e+05    4.71045e+05   -2.77175e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93493e+04   -2.87285e+06    5.67640e+05   -2.30521e+06    8.39032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11155e+02   -2.07985e+02   -6.37108e+01    4.40648e-06


DD  step 79139999  vol min/aver 0.648  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       79140000   158280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64392e+03    2.42262e+04    1.65392e+04    1.43200e+03   -4.23659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31079e+03    1.40993e+05    4.72111e+05   -2.77149e+04   -3.52535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95414e+04   -2.86650e+06    5.67232e+05   -2.29927e+06    8.39103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10931e+02   -2.07946e+02    3.63785e+01    4.32163e-06


DD  step 79144999  vol min/aver 0.658  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       79145000   158290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45144e+03    2.42578e+04    1.65227e+04    1.43066e+03   -4.31316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16862e+03    1.41280e+05    4.73106e+05   -2.76869e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97324e+04   -2.86942e+06    5.64226e+05   -2.30520e+06    8.39172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07526e+02   -6.67877e-02    4.29752e-06


DD  step 79149999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       79150000   158300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77477e+03    2.40537e+04    1.64909e+04    1.53481e+03   -4.30491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26598e+03    1.40924e+05    4.73124e+05   -2.77480e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95171e+04   -2.87122e+06    5.66699e+05   -2.30452e+06    8.39239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.08441e+02    2.87125e+01    4.30558e-06


DD  step 79154999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       79155000   158310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25698e+03    2.42108e+04    1.67120e+04    1.40567e+03   -4.31818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45788e+03    1.41653e+05    4.76440e+05   -2.77593e+04   -3.53430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92587e+04   -2.87098e+06    5.67280e+05   -2.30370e+06    8.39303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10957e+02   -2.08611e+02    1.37679e+02    4.40182e-06


DD  step 79159999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       79160000   158320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25799e+03    2.45678e+04    1.67616e+04    1.49123e+03   -4.26931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42292e+03    1.40749e+05    4.72976e+05   -2.77171e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93946e+04   -2.87023e+06    5.67212e+05   -2.30302e+06    8.39368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.07978e+02    3.83644e+01    4.47823e-06


DD  step 79164999  vol min/aver 0.646  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       79165000   158330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32876e+03    2.38673e+04    1.66501e+04    1.44080e+03   -4.34665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34491e+03    1.41528e+05    4.76080e+05   -2.77166e+04   -3.53467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95588e+04   -2.87193e+06    5.64592e+05   -2.30734e+06    8.39437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.07971e+02    1.17848e+02    4.45711e-06


DD  step 79169999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       79170000   158340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46618e+03    2.37473e+04    1.65879e+04    1.42828e+03   -4.12919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22764e+03    1.41402e+05    4.69344e+05   -2.77018e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96193e+04   -2.87224e+06    5.64986e+05   -2.30726e+06    8.39507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.07749e+02   -1.27705e+02    4.39788e-06


DD  step 79174999  vol min/aver 0.663  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       79175000   158350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44332e+03    2.40149e+04    1.66295e+04    1.46104e+03   -4.37529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26282e+03    1.41333e+05    4.70740e+05   -2.77303e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92779e+04   -2.87068e+06    5.65989e+05   -2.30469e+06    8.39571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.08177e+02   -1.58483e+01    4.39294e-06


DD  step 79179999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       79180000   158360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51815e+03    2.39835e+04    1.63327e+04    1.44461e+03   -4.23241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07585e+03    1.41010e+05    4.73967e+05   -2.77165e+04   -3.53669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95555e+04   -2.87676e+06    5.65667e+05   -2.31109e+06    8.39639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.07969e+02   -3.17927e+01    4.23233e-06


DD  step 79184999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       79185000   158370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39390e+03    2.42450e+04    1.66910e+04    1.40049e+03   -4.27915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24584e+03    1.40716e+05    4.71576e+05   -2.77120e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92618e+04   -2.87280e+06    5.64674e+05   -2.30813e+06    8.39706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.07901e+02   -2.56031e+01    4.46417e-06

Writing checkpoint, step 79189100 at Wed Sep 13 19:46:54 2023



DD  step 79189999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       79190000   158380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50421e+03    2.43657e+04    1.67783e+04    1.43611e+03   -4.21472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29048e+03    1.40902e+05    4.73979e+05   -2.77504e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96871e+04   -2.86761e+06    5.66166e+05   -2.30144e+06    8.39778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10347e+02   -2.08477e+02    9.70096e+01    4.53259e-06


DD  step 79194999  vol min/aver 0.679  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       79195000   158390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35518e+03    2.36309e+04    1.65862e+04    1.41844e+03   -4.31568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34848e+03    1.41636e+05    4.72330e+05   -2.76682e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94148e+04   -2.87272e+06    5.63902e+05   -2.30882e+06    8.39840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.07246e+02   -2.73128e+01    4.56930e-06


DD  step 79199999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       79200000   158400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33425e+03    2.42093e+04    1.65364e+04    1.48272e+03   -4.28828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22435e+03    1.41113e+05    4.72557e+05   -2.76881e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94866e+04   -2.86848e+06    5.66128e+05   -2.30235e+06    8.39905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.07544e+02   -4.23159e+01    4.42269e-06


DD  step 79204999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       79205000   158410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53043e+03    2.39215e+04    1.63908e+04    1.34488e+03   -4.30396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35859e+03    1.41183e+05    4.74463e+05   -2.77363e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97140e+04   -2.87103e+06    5.64136e+05   -2.30689e+06    8.39979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.08266e+02    8.97033e+01    4.41072e-06


DD  step 79209999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       79210000   158420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59736e+03    2.37210e+04    1.65601e+04    1.38442e+03   -4.29728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29568e+03    1.41725e+05    4.70732e+05   -2.77727e+04   -3.52636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93963e+04   -2.86902e+06    5.65551e+05   -2.30347e+06    8.40045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.08813e+02   -1.47304e+01    4.33764e-06


DD  step 79214999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       79215000   158430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66716e+03    2.43501e+04    1.64665e+04    1.44135e+03   -4.18992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09257e+03    1.41555e+05    4.69884e+05   -2.76961e+04   -3.52467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95904e+04   -2.86751e+06    5.64812e+05   -2.30269e+06    8.40113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.07664e+02   -7.97709e+01    4.46488e-06


DD  step 79219999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       79220000   158440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23111e+03    2.37709e+04    1.66633e+04    1.47124e+03   -4.36278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28584e+03    1.41906e+05    4.72404e+05   -2.76933e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94465e+04   -2.86879e+06    5.64912e+05   -2.30388e+06    8.40178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.07621e+02    3.05908e+01    4.43684e-06


DD  step 79224999  vol min/aver 0.664  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       79225000   158450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35451e+03    2.38163e+04    1.66260e+04    1.39397e+03   -4.24317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33133e+03    1.41817e+05    4.75616e+05   -2.77272e+04   -3.53266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94552e+04   -2.87022e+06    5.65867e+05   -2.30435e+06    8.40243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.08130e+02    9.69483e+01    4.50025e-06


DD  step 79229999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       79230000   158460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49181e+03    2.38204e+04    1.66737e+04    1.49764e+03   -4.25313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22344e+03    1.41290e+05    4.72775e+05   -2.77202e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94154e+04   -2.86933e+06    5.65866e+05   -2.30346e+06    8.40306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.08025e+02    7.70839e+00    4.51338e-06


DD  step 79234999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       79235000   158470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56376e+03    2.39216e+04    1.65605e+04    1.47129e+03   -4.27273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23067e+03    1.41371e+05    4.72371e+05   -2.76816e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.87010e+06    5.66024e+05   -2.30408e+06    8.40374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10269e+02   -2.07447e+02   -1.10641e+01    4.40405e-06


DD  step 79239999  vol min/aver 0.640  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       79240000   158480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73183e+03    2.37982e+04    1.65285e+04    1.36688e+03   -4.22919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22498e+03    1.41364e+05    4.71099e+05   -2.76558e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93513e+04   -2.86909e+06    5.63857e+05   -2.30524e+06    8.40446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09081e+02   -2.07061e+02   -7.51090e+01    4.37809e-06


DD  step 79244999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       79245000   158490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51774e+03    2.38321e+04    1.66584e+04    1.49069e+03   -4.25859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20902e+03    1.41644e+05    4.74150e+05   -2.77283e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95512e+04   -2.87222e+06    5.66498e+05   -2.30572e+06    8.40510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.08147e+02    1.12411e+01    4.41110e-06


DD  step 79249999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       79250000   158500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18189e+03    2.40921e+04    1.66503e+04    1.37277e+03   -4.31159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26760e+03    1.41546e+05    4.69580e+05   -2.77001e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95041e+04   -2.87075e+06    5.67260e+05   -2.30349e+06    8.40575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10946e+02   -2.07723e+02   -6.83258e+01    4.52751e-06


DD  step 79254999  vol min/aver 0.652  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       79255000   158510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68058e+03    2.37775e+04    1.65439e+04    1.34479e+03   -4.14164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21356e+03    1.41382e+05    4.72083e+05   -2.77174e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95558e+04   -2.87248e+06    5.64049e+05   -2.30843e+06    8.40652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09186e+02   -2.07983e+02   -6.16525e+01    4.30938e-06


DD  step 79259999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       79260000   158520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28370e+03    2.33885e+04    1.65939e+04    1.41204e+03   -4.42294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35832e+03    1.41245e+05    4.71197e+05   -2.77292e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94110e+04   -2.87332e+06    5.64224e+05   -2.30909e+06    8.40709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09282e+02   -2.08160e+02   -1.15270e+01    4.38634e-06


DD  step 79264999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       79265000   158530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45078e+03    2.39714e+04    1.66417e+04    1.48495e+03   -4.31659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26628e+03    1.41487e+05    4.70851e+05   -2.77156e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95827e+04   -2.86764e+06    5.64990e+05   -2.30264e+06    8.40780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.07956e+02   -1.79192e+01    4.42170e-06


DD  step 79269999  vol min/aver 0.651  load imb.: force  2.2%  pme mesh/force 0.573
           Step           Time
       79270000   158540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35962e+03    2.40268e+04    1.65166e+04    1.36666e+03   -4.30365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31888e+03    1.41473e+05    4.69933e+05   -2.76501e+04   -3.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93745e+04   -2.86918e+06    5.65244e+05   -2.30394e+06    8.40847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.06975e+02   -5.99722e+01    4.47373e-06


DD  step 79274999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       79275000   158550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47748e+03    2.38124e+04    1.64569e+04    1.44058e+03   -4.17658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09068e+03    1.41701e+05    4.71969e+05   -2.77206e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94473e+04   -2.87141e+06    5.66880e+05   -2.30453e+06    8.40914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.08032e+02   -3.86900e+01    4.43585e-06


DD  step 79279999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       79280000   158560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50737e+03    2.39793e+04    1.66493e+04    1.37090e+03   -4.33036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21371e+03    1.41489e+05    4.70324e+05   -2.77179e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93292e+04   -2.87005e+06    5.64975e+05   -2.30508e+06    8.40978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09694e+02   -2.07991e+02   -5.14488e+01    4.55206e-06


DD  step 79284999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       79285000   158570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40543e+03    2.34080e+04    1.65785e+04    1.43382e+03   -4.21578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30725e+03    1.41987e+05    4.71108e+05   -2.77497e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92559e+04   -2.87246e+06    5.65990e+05   -2.30647e+06    8.41040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.08467e+02   -4.25380e+00    4.55899e-06


DD  step 79289999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       79290000   158580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60831e+03    2.35998e+04    1.66845e+04    1.39373e+03   -4.32211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28063e+03    1.41430e+05    4.70768e+05   -2.77787e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94023e+04   -2.87350e+06    5.65716e+05   -2.30779e+06    8.41115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.08903e+02   -4.14349e+01    4.40944e-06


DD  step 79294999  vol min/aver 0.691  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       79295000   158590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48274e+03    2.40458e+04    1.63772e+04    1.40522e+03   -4.43647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18842e+03    1.40967e+05    4.76202e+05   -2.76976e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93809e+04   -2.87124e+06    5.64023e+05   -2.30722e+06    8.41182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09172e+02   -2.07687e+02    7.81202e+01    4.43939e-06


DD  step 79299999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       79300000   158600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77959e+03    2.42106e+04    1.64294e+04    1.37588e+03   -4.34817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27911e+03    1.41195e+05    4.76418e+05   -2.77694e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96893e+04   -2.86819e+06    5.63942e+05   -2.30424e+06    8.41252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09128e+02   -2.08763e+02    1.26540e+02    4.50622e-06


DD  step 79304999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       79305000   158610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65007e+03    2.37674e+04    1.66981e+04    1.34186e+03   -4.35334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29614e+03    1.41252e+05    4.73000e+05   -2.77032e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96350e+04   -2.87039e+06    5.64668e+05   -2.30573e+06    8.41317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.07770e+02    1.98966e+01    4.48936e-06


DD  step 79309999  vol min/aver 0.666  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       79310000   158620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62461e+03    2.39290e+04    1.65373e+04    1.49752e+03   -4.19528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25777e+03    1.41327e+05    4.73485e+05   -2.77389e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92869e+04   -2.87103e+06    5.63712e+05   -2.30732e+06    8.41382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09001e+02   -2.08306e+02    3.45830e+00    4.40629e-06


DD  step 79314999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       79315000   158630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51424e+03    2.42031e+04    1.66514e+04    1.46993e+03   -4.35657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14092e+03    1.41203e+05    4.71139e+05   -2.77266e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94511e+04   -2.87025e+06    5.64642e+05   -2.30561e+06    8.41446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.08121e+02   -2.29892e+01    4.48220e-06

Writing checkpoint, step 79319100 at Wed Sep 13 20:01:54 2023



DD  step 79319999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       79320000   158640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84999e+03    2.37367e+04    1.64513e+04    1.32442e+03   -4.31267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10023e+03    1.41710e+05    4.75631e+05   -2.77374e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97103e+04   -2.86995e+06    5.65029e+05   -2.30492e+06    8.41512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.08283e+02    4.35943e+01    4.38763e-06


DD  step 79324999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       79325000   158650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63636e+03    2.39874e+04    1.66655e+04    1.40320e+03   -4.27088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16628e+03    1.41032e+05    4.71476e+05   -2.77129e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96188e+04   -2.86830e+06    5.64645e+05   -2.30366e+06    8.41580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.07916e+02   -4.35390e+01    4.45846e-06


DD  step 79329999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.605
           Step           Time
       79330000   158660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31828e+03    2.37055e+04    1.66662e+04    1.44477e+03   -4.35687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20720e+03    1.41372e+05    4.74708e+05   -2.77031e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94566e+04   -2.87090e+06    5.64327e+05   -2.30657e+06    8.41645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.07768e+02    1.40896e+01    4.40719e-06


DD  step 79334999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       79335000   158670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44811e+03    2.39643e+04    1.67664e+04    1.44731e+03   -4.28462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14779e+03    1.41404e+05    4.70927e+05   -2.77167e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94992e+04   -2.87133e+06    5.64871e+05   -2.30646e+06    8.41707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.07972e+02   -4.29436e+01    4.50025e-06


DD  step 79339999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       79340000   158680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64135e+03    2.40449e+04    1.68158e+04    1.44596e+03   -4.31804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13978e+03    1.41542e+05    4.70342e+05   -2.76679e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95135e+04   -2.86870e+06    5.66642e+05   -2.30205e+06    8.41773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.07242e+02   -7.87472e+01    4.61808e-06


DD  step 79344999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       79345000   158690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81592e+03    2.39392e+04    1.66245e+04    1.46314e+03   -4.39405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32913e+03    1.41224e+05    4.71177e+05   -2.76742e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98521e+04   -2.86922e+06    5.64394e+05   -2.30482e+06    8.41845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.07336e+02   -3.68217e+01    4.46532e-06


DD  step 79349999  vol min/aver 0.637  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       79350000   158700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70095e+03    2.40423e+04    1.64933e+04    1.39476e+03   -4.27061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19218e+03    1.40703e+05    4.73080e+05   -2.77339e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93353e+04   -2.87182e+06    5.62701e+05   -2.30912e+06    8.41910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08447e+02   -2.08230e+02   -7.40231e+01    4.31451e-06


DD  step 79354999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       79355000   158710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54993e+03    2.35818e+04    1.66037e+04    1.42642e+03   -4.23530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35814e+03    1.41448e+05    4.74065e+05   -2.77417e+04   -3.53220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94563e+04   -2.87169e+06    5.63686e+05   -2.30801e+06    8.41978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08987e+02   -2.08347e+02    4.96940e+01    4.41835e-06


DD  step 79359999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       79360000   158720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32756e+03    2.39966e+04    1.66887e+04    1.43811e+03   -4.30140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31670e+03    1.41344e+05    4.74366e+05   -2.76975e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94852e+04   -2.87106e+06    5.66098e+05   -2.30496e+06    8.42039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.07684e+02    6.07241e+01    4.42815e-06


DD  step 79364999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       79365000   158730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78747e+03    2.39111e+04    1.67445e+04    1.34180e+03   -4.33100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30513e+03    1.41253e+05    4.71715e+05   -2.77499e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95408e+04   -2.87141e+06    5.65986e+05   -2.30542e+06    8.42111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.08470e+02   -3.26598e+00    4.52004e-06


DD  step 79369999  vol min/aver 0.646  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       79370000   158740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49191e+03    2.43391e+04    1.64137e+04    1.41427e+03   -4.20076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33386e+03    1.40581e+05    4.76061e+05   -2.77541e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93982e+04   -2.87030e+06    5.68150e+05   -2.30215e+06    8.42175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11434e+02   -2.08534e+02    1.16650e+02    4.44922e-06


DD  step 79374999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       79375000   158750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57192e+03    2.40149e+04    1.67065e+04    1.33004e+03   -4.28683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31022e+03    1.40752e+05    4.70187e+05   -2.77198e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94520e+04   -2.87209e+06    5.64688e+05   -2.30740e+06    8.42237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.08018e+02   -8.25383e+01    4.40589e-06


DD  step 79379999  vol min/aver 0.645  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       79380000   158760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58996e+03    2.37347e+04    1.64529e+04    1.47391e+03   -4.22116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25289e+03    1.40713e+05    4.71451e+05   -2.76749e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97390e+04   -2.87126e+06    5.66491e+05   -2.30477e+06    8.42303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.07346e+02   -4.01669e+01    4.40284e-06


DD  step 79384999  vol min/aver 0.641  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       79385000   158770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56761e+03    2.36793e+04    1.65813e+04    1.41819e+03   -4.36825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33921e+03    1.40949e+05    4.72737e+05   -2.76885e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94239e+04   -2.87230e+06    5.63472e+05   -2.30883e+06    8.42374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08870e+02   -2.07549e+02   -3.54123e+01    4.41477e-06


DD  step 79389999  vol min/aver 0.660  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       79390000   158780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75905e+03    2.38449e+04    1.66576e+04    1.44885e+03   -4.30638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41612e+03    1.41214e+05    4.74619e+05   -2.77135e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94626e+04   -2.87055e+06    5.66691e+05   -2.30386e+06    8.42440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.07924e+02    6.28697e+01    4.43822e-06


DD  step 79394999  vol min/aver 0.667  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       79395000   158790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38690e+03    2.38246e+04    1.65618e+04    1.48690e+03   -4.13684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35749e+03    1.41876e+05    4.73299e+05   -2.77541e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94100e+04   -2.87286e+06    5.65318e+05   -2.30754e+06    8.42507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.08533e+02    1.29989e+01    4.42218e-06


DD  step 79399999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       79400000   158800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67641e+03    2.35861e+04    1.65715e+04    1.46515e+03   -4.32171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17568e+03    1.41444e+05    4.69853e+05   -2.76456e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94802e+04   -2.87083e+06    5.63296e+05   -2.30754e+06    8.42574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08773e+02   -2.06908e+02   -1.42835e+02    4.50516e-06


DD  step 79404999  vol min/aver 0.671  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       79405000   158810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76793e+03    2.40760e+04    1.65249e+04    1.36139e+03   -4.26138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14765e+03    1.40863e+05    4.72842e+05   -2.77334e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94515e+04   -2.86844e+06    5.64415e+05   -2.30402e+06    8.42643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.08222e+02    5.25504e+00    4.32638e-06


DD  step 79409999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       79410000   158820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55509e+03    2.39354e+04    1.66254e+04    1.35747e+03   -4.26827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37801e+03    1.41210e+05    4.70730e+05   -2.76979e+04   -3.52592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97468e+04   -2.86835e+06    5.63995e+05   -2.30436e+06    8.42707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.07690e+02   -2.50317e+01    4.28149e-06


DD  step 79414999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       79415000   158830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61558e+03    2.41372e+04    1.66815e+04    1.42721e+03   -4.21471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34929e+03    1.41173e+05    4.71800e+05   -2.77228e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96772e+04   -2.86810e+06    5.65545e+05   -2.30256e+06    8.42777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.08063e+02    6.87698e+00    4.53456e-06


DD  step 79419999  vol min/aver 0.671  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       79420000   158840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69826e+03    2.43931e+04    1.65665e+04    1.56129e+03   -4.17035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18508e+03    1.40786e+05    4.73582e+05   -2.77371e+04   -3.52451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.86426e+06    5.67972e+05   -2.29629e+06    8.42841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11337e+02   -2.08279e+02    7.96648e+01    4.62547e-06


DD  step 79424999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       79425000   158850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26435e+03    2.43964e+04    1.67365e+04    1.37142e+03   -4.34212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24865e+03    1.40928e+05    4.73557e+05   -2.77433e+04   -3.53264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96328e+04   -2.87259e+06    5.65615e+05   -2.30697e+06    8.42904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.08371e+02    4.08134e+00    4.61366e-06


DD  step 79429999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       79430000   158860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15307e+03    2.43037e+04    1.66750e+04    1.35308e+03   -4.24209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26717e+03    1.41366e+05    4.73076e+05   -2.76901e+04   -3.53142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96009e+04   -2.87156e+06    5.66592e+05   -2.30497e+06    8.42968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.07574e+02    2.51600e+01    4.48412e-06


DD  step 79434999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       79435000   158870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34063e+03    2.42738e+04    1.67029e+04    1.44151e+03   -4.30251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24839e+03    1.41267e+05    4.71233e+05   -2.77437e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96523e+04   -2.86885e+06    5.64361e+05   -2.30449e+06    8.43036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09357e+02   -2.08378e+02   -2.42319e+01    4.53500e-06


DD  step 79439999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       79440000   158880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35825e+03    2.39423e+04    1.65240e+04    1.48346e+03   -4.31487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.52342e+03    1.40512e+05    4.73263e+05   -2.77704e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93341e+04   -2.87185e+06    5.66219e+05   -2.30563e+06    8.43100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.08777e+02    7.79597e+01    4.41608e-06


DD  step 79444999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       79445000   158890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37089e+03    2.40765e+04    1.65637e+04    1.40138e+03   -4.21306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32877e+03    1.41221e+05    4.75233e+05   -2.77858e+04   -3.53775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95638e+04   -2.87599e+06    5.66926e+05   -2.30906e+06    8.43170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.09009e+02    4.01612e+01    4.50518e-06

Writing checkpoint, step 79449100 at Wed Sep 13 20:16:54 2023



DD  step 79449999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       79450000   158900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64033e+03    2.39580e+04    1.66756e+04    1.48515e+03   -4.27787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16707e+03    1.41459e+05    4.71622e+05   -2.76903e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.87079e+06    5.65288e+05   -2.30550e+06    8.43239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.07576e+02   -6.29712e+01    4.40952e-06


DD  step 79454999  vol min/aver 0.665  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       79455000   158910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71556e+03    2.36520e+04    1.66016e+04    1.35471e+03   -4.09756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15779e+03    1.41422e+05    4.73454e+05   -2.76892e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94258e+04   -2.87000e+06    5.65989e+05   -2.30401e+06    8.43305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.07561e+02   -3.54970e+00    4.56648e-06


DD  step 79459999  vol min/aver 0.646  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       79460000   158920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58705e+03    2.42059e+04    1.65512e+04    1.46940e+03   -4.26077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16750e+03    1.40476e+05    4.70486e+05   -2.76853e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93992e+04   -2.87079e+06    5.66699e+05   -2.30409e+06    8.43375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.07502e+02   -6.38193e+01    4.63357e-06


DD  step 79464999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       79465000   158930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55964e+03    2.42665e+04    1.65378e+04    1.40183e+03   -4.26604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24788e+03    1.41112e+05    4.74689e+05   -2.76941e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94619e+04   -2.86826e+06    5.64708e+05   -2.30356e+06    8.43444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.07634e+02    7.26155e+01    4.61065e-06


DD  step 79469999  vol min/aver 0.663  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       79470000   158940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26660e+03    2.40128e+04    1.66747e+04    1.34365e+03   -4.27130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35745e+03    1.40608e+05    4.75204e+05   -2.77279e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95675e+04   -2.86993e+06    5.65128e+05   -2.30480e+06    8.43507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.08141e+02    8.55655e+01    4.62257e-06


DD  step 79474999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       79475000   158950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50766e+03    2.39230e+04    1.65604e+04    1.38461e+03   -4.16372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38055e+03    1.40912e+05    4.73682e+05   -2.77192e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96690e+04   -2.86928e+06    5.64878e+05   -2.30440e+06    8.43574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.08010e+02    5.62106e+01    4.48999e-06


DD  step 79479999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       79480000   158960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58847e+03    2.41035e+04    1.65174e+04    1.56017e+03   -4.26980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13102e+03    1.40737e+05    4.73880e+05   -2.77441e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94814e+04   -2.87206e+06    5.64595e+05   -2.30747e+06    8.43642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.08383e+02   -5.46180e+01    4.47978e-06


DD  step 79484999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       79485000   158970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64793e+03    2.44172e+04    1.65739e+04    1.42549e+03   -4.30377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16998e+03    1.41002e+05    4.69853e+05   -2.77103e+04   -3.52386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94307e+04   -2.86736e+06    5.65871e+05   -2.30149e+06    8.43708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.07876e+02   -3.44492e+01    4.62394e-06


DD  step 79489999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       79490000   158980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60058e+03    2.39338e+04    1.66399e+04    1.39219e+03   -4.41239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25569e+03    1.41645e+05    4.73736e+05   -2.76926e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93760e+04   -2.86762e+06    5.64970e+05   -2.30265e+06    8.43777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.07611e+02    4.34561e+01    4.45478e-06


DD  step 79494999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       79495000   158990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81079e+03    2.37771e+04    1.65803e+04    1.40902e+03   -4.36745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22148e+03    1.40839e+05    4.72093e+05   -2.76993e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94123e+04   -2.87125e+06    5.64428e+05   -2.30682e+06    8.43845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07711e+02   -5.53570e+01    4.44959e-06


DD  step 79499999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       79500000   159000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70686e+03    2.39483e+04    1.66886e+04    1.41803e+03   -4.33312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20687e+03    1.41769e+05    4.72299e+05   -2.77026e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95736e+04   -2.86937e+06    5.65819e+05   -2.30355e+06    8.43912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.07761e+02   -2.24579e+01    4.46775e-06


DD  step 79504999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       79505000   159010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73921e+03    2.36944e+04    1.63737e+04    1.39310e+03   -4.23919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11343e+03    1.41676e+05    4.70917e+05   -2.77604e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94594e+04   -2.87111e+06    5.66079e+05   -2.30503e+06    8.43978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.08628e+02   -3.89176e+01    4.59905e-06


DD  step 79509999  vol min/aver 0.647  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       79510000   159020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34575e+03    2.41676e+04    1.65646e+04    1.43952e+03   -4.23786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30208e+03    1.41075e+05    4.73823e+05   -2.77573e+04   -3.53398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93305e+04   -2.87392e+06    5.66735e+05   -2.30719e+06    8.44046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.08582e+02    3.73668e+01    4.40302e-06


DD  step 79514999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       79515000   159030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38229e+03    2.40206e+04    1.65090e+04    1.41403e+03   -4.16056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27807e+03    1.41027e+05    4.72962e+05   -2.77553e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95573e+04   -2.86811e+06    5.62443e+05   -2.30567e+06    8.44114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08306e+02   -2.08552e+02    6.53448e+01    4.42149e-06


DD  step 79519999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       79520000   159040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34133e+03    2.39319e+04    1.67139e+04    1.39554e+03   -4.26169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32164e+03    1.41212e+05    4.70319e+05   -2.77184e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94069e+04   -2.87225e+06    5.65951e+05   -2.30630e+06    8.44179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.07998e+02   -8.16589e+00    4.35256e-06


DD  step 79524999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       79525000   159050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64588e+03    2.37455e+04    1.65961e+04    1.43461e+03   -4.26218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27645e+03    1.41348e+05    4.74002e+05   -2.77436e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92915e+04   -2.87365e+06    5.67547e+05   -2.30610e+06    8.44245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.08377e+02    1.77947e+01    4.51897e-06


DD  step 79529999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       79530000   159060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47275e+03    2.38239e+04    1.66047e+04    1.46374e+03   -4.37859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42374e+03    1.41190e+05    4.74231e+05   -2.76835e+04   -3.53458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93938e+04   -2.87404e+06    5.63936e+05   -2.31010e+06    8.44312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09124e+02   -2.07475e+02    1.97108e+00    4.45729e-06


DD  step 79534999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       79535000   159070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45681e+03    2.40931e+04    1.64930e+04    1.36005e+03   -4.26969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31101e+03    1.41475e+05    4.70880e+05   -2.76639e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97260e+04   -2.87108e+06    5.66662e+05   -2.30442e+06    8.44379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.07182e+02   -4.75880e+01    4.49360e-06


DD  step 79539999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       79540000   159080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66051e+03    2.39609e+04    1.65504e+04    1.33109e+03   -4.31667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20705e+03    1.41319e+05    4.74519e+05   -2.76848e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94761e+04   -2.87152e+06    5.63914e+05   -2.30760e+06    8.44449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.07495e+02   -6.81021e+00    4.38719e-06


DD  step 79544999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       79545000   159090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52352e+03    2.40452e+04    1.67274e+04    1.55554e+03   -4.33841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18703e+03    1.41103e+05    4.75428e+05   -2.77374e+04   -3.53455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94234e+04   -2.87263e+06    5.64497e+05   -2.30814e+06    8.44517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.08284e+02    6.04064e+01    4.48483e-06


DD  step 79549999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       79550000   159100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67780e+03    2.36975e+04    1.64298e+04    1.36484e+03   -4.31665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16496e+03    1.41206e+05    4.71910e+05   -2.76966e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94494e+04   -2.87374e+06    5.65030e+05   -2.30871e+06    8.44579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.07671e+02   -4.90203e+01    4.54435e-06


DD  step 79554999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       79555000   159110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40431e+03    2.43058e+04    1.66309e+04    1.39485e+03   -4.27083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31567e+03    1.41541e+05    4.73261e+05   -2.77657e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94683e+04   -2.87053e+06    5.65044e+05   -2.30549e+06    8.44656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.08708e+02    1.00542e+02    4.47526e-06


DD  step 79559999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       79560000   159120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54299e+03    2.37394e+04    1.66305e+04    1.45227e+03   -4.28992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32143e+03    1.41799e+05    4.70840e+05   -2.77712e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95376e+04   -2.87045e+06    5.67675e+05   -2.30278e+06    8.44714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11174e+02   -2.08791e+02   -3.35991e+01    4.61365e-06


DD  step 79564999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.587
           Step           Time
       79565000   159130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69169e+03    2.36107e+04    1.65893e+04    1.55147e+03   -4.26503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40651e+03    1.41569e+05    4.71088e+05   -2.77251e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94277e+04   -2.86818e+06    5.67841e+05   -2.30034e+06    8.44785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11265e+02   -2.08099e+02    1.02232e+01    4.51491e-06


DD  step 79569999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       79570000   159140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59645e+03    2.43721e+04    1.65847e+04    1.50560e+03   -4.22739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19420e+03    1.41183e+05    4.72203e+05   -2.77020e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96288e+04   -2.87018e+06    5.67917e+05   -2.30226e+06    8.44856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.07752e+02   -4.78122e+01    4.48856e-06


DD  step 79574999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       79575000   159150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38005e+03    2.39681e+04    1.66174e+04    1.41521e+03   -4.27185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40401e+03    1.41019e+05    4.72757e+05   -2.77273e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93051e+04   -2.87004e+06    5.66492e+05   -2.30355e+06    8.44912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.08131e+02    3.11254e+01    4.36734e-06

Writing checkpoint, step 79579350 at Wed Sep 13 20:31:54 2023



DD  step 79579999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       79580000   159160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60203e+03    2.40158e+04    1.65762e+04    1.42672e+03   -4.33235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32195e+03    1.40579e+05    4.73142e+05   -2.77464e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94954e+04   -2.87099e+06    5.65922e+05   -2.30507e+06    8.44984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.08418e+02    8.58827e+00    4.60684e-06


DD  step 79584999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       79585000   159170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49946e+03    2.42391e+04    1.64465e+04    1.46716e+03   -4.33353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30649e+03    1.41177e+05    4.73414e+05   -2.77075e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94770e+04   -2.86961e+06    5.67184e+05   -2.30243e+06    8.45049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.07835e+02    3.60212e+01    4.47350e-06


DD  step 79589999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       79590000   159180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45571e+03    2.39083e+04    1.64929e+04    1.39425e+03   -4.20008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22107e+03    1.41052e+05    4.73300e+05   -2.76831e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95078e+04   -2.87052e+06    5.64052e+05   -2.30646e+06    8.45120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.07470e+02    1.72729e+01    4.56522e-06


DD  step 79594999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       79595000   159190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45827e+03    2.43554e+04    1.64265e+04    1.50464e+03   -4.40216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36746e+03    1.40735e+05    4.75554e+05   -2.77230e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96153e+04   -2.87170e+06    5.65717e+05   -2.30598e+06    8.45182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.08066e+02    4.66068e+01    4.43543e-06


DD  step 79599999  vol min/aver 0.677  load imb.: force  1.7%  pme mesh/force 0.553
           Step           Time
       79600000   159200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35548e+03    2.39509e+04    1.66011e+04    1.50213e+03   -4.27640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25475e+03    1.41294e+05    4.73865e+05   -2.77440e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93519e+04   -2.87058e+06    5.63843e+05   -2.30674e+06    8.45250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.08382e+02    4.33890e+01    4.51002e-06


DD  step 79604999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       79605000   159210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58758e+03    2.34520e+04    1.65948e+04    1.47456e+03   -4.24148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32474e+03    1.41006e+05    4.70028e+05   -2.77484e+04   -3.52615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92593e+04   -2.87041e+06    5.64853e+05   -2.30556e+06    8.45313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.08448e+02   -6.28746e+00    4.58121e-06


DD  step 79609999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       79610000   159220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35271e+03    2.43669e+04    1.65181e+04    1.47304e+03   -4.29569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32957e+03    1.41195e+05    4.74738e+05   -2.76932e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95043e+04   -2.87212e+06    5.66644e+05   -2.30548e+06    8.45384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.07620e+02    6.47978e+01    4.31870e-06


DD  step 79614999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       79615000   159230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33951e+03    2.39449e+04    1.64535e+04    1.32754e+03   -4.22725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30876e+03    1.41270e+05    4.71978e+05   -2.77458e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95961e+04   -2.86998e+06    5.64779e+05   -2.30520e+06    8.45450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.08408e+02    1.34483e+01    4.50303e-06


DD  step 79619999  vol min/aver 0.652  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
       79620000   159240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37041e+03    2.44294e+04    1.65342e+04    1.49490e+03   -4.24092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28435e+03    1.41299e+05    4.70511e+05   -2.77040e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93918e+04   -2.87035e+06    5.66838e+05   -2.30351e+06    8.45513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.07782e+02   -2.34145e+01    4.47832e-06


DD  step 79624999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       79625000   159250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47952e+03    2.41125e+04    1.64855e+04    1.41666e+03   -4.27232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21629e+03    1.41106e+05    4.73072e+05   -2.77367e+04   -3.53334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94904e+04   -2.87397e+06    5.65217e+05   -2.30876e+06    8.45588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.08273e+02   -1.21931e+01    4.52258e-06


DD  step 79629999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       79630000   159260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63638e+03    2.42475e+04    1.66371e+04    1.33680e+03   -4.29318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23472e+03    1.40611e+05    4.73701e+05   -2.77458e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93228e+04   -2.86958e+06    5.65945e+05   -2.30363e+06    8.45647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.08408e+02    5.65596e+01    4.52447e-06


DD  step 79634999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       79635000   159270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07649e+03    2.41606e+04    1.65657e+04    1.41337e+03   -4.25948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21875e+03    1.40966e+05    4.75516e+05   -2.77359e+04   -3.53616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93607e+04   -2.87488e+06    5.64275e+05   -2.31061e+06    8.45710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.08261e+02    6.90652e+01    4.37558e-06


DD  step 79639999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       79640000   159280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56102e+03    2.37917e+04    1.65515e+04    1.50640e+03   -4.22329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19570e+03    1.41209e+05    4.73199e+05   -2.77434e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93929e+04   -2.87435e+06    5.66401e+05   -2.30795e+06    8.45779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.08373e+02    4.36319e+00    4.58701e-06


DD  step 79644999  vol min/aver 0.696  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       79645000   159290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35915e+03    2.39698e+04    1.67051e+04    1.43512e+03   -4.21204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32870e+03    1.40960e+05    4.72872e+05   -2.76960e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94161e+04   -2.86928e+06    5.64066e+05   -2.30522e+06    8.45850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.07663e+02    9.52327e+00    4.43088e-06


DD  step 79649999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       79650000   159300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53399e+03    2.39387e+04    1.66209e+04    1.54477e+03   -4.12309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26689e+03    1.40670e+05    4.74150e+05   -2.77014e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94003e+04   -2.86997e+06    5.65199e+05   -2.30478e+06    8.45916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.07743e+02    9.68503e+00    4.48979e-06


DD  step 79654999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       79655000   159310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56888e+03    2.39338e+04    1.64077e+04    1.46135e+03   -4.24862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35559e+03    1.41014e+05    4.70873e+05   -2.76824e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96322e+04   -2.86984e+06    5.66124e+05   -2.30371e+06    8.45984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07458e+02   -5.13799e+01    4.49190e-06


DD  step 79659999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       79660000   159320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80435e+03    2.38509e+04    1.62838e+04    1.31759e+03   -4.12372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23767e+03    1.41129e+05    4.69143e+05   -2.76956e+04   -3.52411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93976e+04   -2.86877e+06    5.65762e+05   -2.30301e+06    8.46052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.07656e+02   -6.84032e+01    4.58740e-06


DD  step 79664999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       79665000   159330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61285e+03    2.39564e+04    1.65427e+04    1.38310e+03   -4.17339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33361e+03    1.40700e+05    4.69965e+05   -2.76480e+04   -3.52506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97707e+04   -2.86861e+06    5.64902e+05   -2.30371e+06    8.46117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.06943e+02   -1.15399e+02    4.31338e-06


DD  step 79669999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       79670000   159340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45104e+03    2.41278e+04    1.64978e+04    1.50703e+03   -4.19619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31597e+03    1.40512e+05    4.70326e+05   -2.77099e+04   -3.52503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94340e+04   -2.86877e+06    5.65790e+05   -2.30298e+06    8.46187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.07871e+02   -6.50301e+00    4.44209e-06


DD  step 79674999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       79675000   159350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63159e+03    2.40951e+04    1.65198e+04    1.42513e+03   -4.24564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25375e+03    1.40778e+05    4.72156e+05   -2.76781e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93912e+04   -2.86972e+06    5.66899e+05   -2.30282e+06    8.46252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.07394e+02   -6.85257e+01    4.60245e-06


DD  step 79679999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       79680000   159360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67015e+03    2.38519e+04    1.64661e+04    1.37170e+03   -4.43754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32654e+03    1.41069e+05    4.73113e+05   -2.77331e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94241e+04   -2.87327e+06    5.65159e+05   -2.30811e+06    8.46320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.08218e+02   -1.86366e+01    4.36665e-06


DD  step 79684999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       79685000   159370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51545e+03    2.37791e+04    1.64184e+04    1.39952e+03   -4.16338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32993e+03    1.41065e+05    4.71272e+05   -2.76454e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96145e+04   -2.87223e+06    5.63302e+05   -2.30892e+06    8.46389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08777e+02   -2.06905e+02   -7.62624e+01    4.45856e-06


DD  step 79689999  vol min/aver 0.685  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       79690000   159380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77903e+03    2.36911e+04    1.65080e+04    1.40585e+03   -4.38606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32612e+03    1.41039e+05    4.73192e+05   -2.77254e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96209e+04   -2.86941e+06    5.66418e+05   -2.30299e+06    8.46452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.08103e+02    3.71661e+01    4.51853e-06


DD  step 79694999  vol min/aver 0.675  load imb.: force  1.9%  pme mesh/force 0.552
           Step           Time
       79695000   159390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23550e+03    2.38940e+04    1.65869e+04    1.38014e+03   -4.25810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10025e+03    1.41219e+05    4.73551e+05   -2.77263e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94955e+04   -2.87188e+06    5.64331e+05   -2.30755e+06    8.46512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.08116e+02   -1.71747e+00    4.52589e-06


DD  step 79699999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       79700000   159400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38051e+03    2.35314e+04    1.66653e+04    1.41344e+03   -4.25292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28023e+03    1.41303e+05    4.70899e+05   -2.77285e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96694e+04   -2.87002e+06    5.67200e+05   -2.30282e+06    8.46581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.08149e+02   -2.86270e+01    4.60315e-06


DD  step 79704999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       79705000   159410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76005e+03    2.39015e+04    1.65845e+04    1.37290e+03   -4.40615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09317e+03    1.41065e+05    4.74397e+05   -2.77463e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94718e+04   -2.87229e+06    5.65520e+05   -2.30677e+06    8.46651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08416e+02    5.86186e+00    4.48671e-06

Writing checkpoint, step 79709550 at Wed Sep 13 20:46:54 2023



DD  step 79709999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       79710000   159420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37055e+03    2.40644e+04    1.67087e+04    1.43734e+03   -4.37716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32458e+03    1.40943e+05    4.73619e+05   -2.76920e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94120e+04   -2.87037e+06    5.65161e+05   -2.30521e+06    8.46718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.07602e+02    1.34205e+01    4.61792e-06


DD  step 79714999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       79715000   159430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65187e+03    2.38450e+04    1.66246e+04    1.44485e+03   -4.46456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21433e+03    1.41329e+05    4.72865e+05   -2.76850e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93798e+04   -2.86834e+06    5.64465e+05   -2.30387e+06    8.46786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.07497e+02   -1.87907e+01    4.46005e-06


DD  step 79719999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       79720000   159440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32015e+03    2.41069e+04    1.66625e+04    1.36976e+03   -4.27273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30349e+03    1.40835e+05    4.75116e+05   -2.77751e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94499e+04   -2.87225e+06    5.65969e+05   -2.30628e+06    8.46850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.08848e+02    1.12344e+02    4.44364e-06


DD  step 79724999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       79725000   159450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49164e+03    2.40840e+04    1.67113e+04    1.47480e+03   -4.35139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35504e+03    1.41552e+05    4.74297e+05   -2.77397e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94966e+04   -2.87045e+06    5.64987e+05   -2.30546e+06    8.46919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.08317e+02    6.31990e+01    4.45098e-06


DD  step 79729999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       79730000   159460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61534e+03    2.36644e+04    1.67567e+04    1.52319e+03   -4.25961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30693e+03    1.41422e+05    4.74271e+05   -2.76936e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94851e+04   -2.87067e+06    5.65612e+05   -2.30506e+06    8.46987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.07626e+02    3.56977e+01    4.49496e-06


DD  step 79734999  vol min/aver 0.667  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       79735000   159470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47954e+03    2.37653e+04    1.66293e+04    1.50301e+03   -4.31297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27279e+03    1.41397e+05    4.72217e+05   -2.77118e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94664e+04   -2.87133e+06    5.65605e+05   -2.30573e+06    8.47053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.07899e+02    6.97556e-01    4.76379e-06


DD  step 79739999  vol min/aver 0.666  load imb.: force  4.6%  pme mesh/force 0.574
           Step           Time
       79740000   159480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49697e+03    2.39124e+04    1.63896e+04    1.38914e+03   -4.26686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06294e+03    1.40793e+05    4.75368e+05   -2.77125e+04   -3.53609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93797e+04   -2.87528e+06    5.64306e+05   -2.31097e+06    8.47119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.07910e+02   -2.29118e+01    4.53071e-06


DD  step 79744999  vol min/aver 0.656  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       79745000   159490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19400e+03    2.37681e+04    1.67595e+04    1.44391e+03   -4.35241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47601e+03    1.41076e+05    4.72333e+05   -2.77281e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92078e+04   -2.87216e+06    5.65034e+05   -2.30712e+06    8.47185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.08144e+02    1.17623e+01    4.51739e-06


DD  step 79749999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       79750000   159500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38961e+03    2.40712e+04    1.65592e+04    1.38082e+03   -4.33396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34003e+03    1.41028e+05    4.70972e+05   -2.77086e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92414e+04   -2.87122e+06    5.66412e+05   -2.30481e+06    8.47252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07851e+02   -5.78347e+01    4.39069e-06


DD  step 79754999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       79755000   159510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50509e+03    2.44291e+04    1.66044e+04    1.43890e+03   -4.34113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20500e+03    1.40868e+05    4.73348e+05   -2.77109e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94040e+04   -2.86995e+06    5.63779e+05   -2.30617e+06    8.47324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09038e+02   -2.07885e+02   -2.39277e+01    4.59350e-06


DD  step 79759999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       79760000   159520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22771e+03    2.44730e+04    1.68467e+04    1.52858e+03   -4.35784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32506e+03    1.40898e+05    4.74221e+05   -2.77079e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94721e+04   -2.87049e+06    5.64869e+05   -2.30562e+06    8.47385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.07840e+02    5.96636e+01    4.62542e-06


DD  step 79764999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       79765000   159530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52178e+03    2.40844e+04    1.64431e+04    1.48908e+03   -4.30848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33643e+03    1.41041e+05    4.73624e+05   -2.76779e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95372e+04   -2.87089e+06    5.65515e+05   -2.30537e+06    8.47451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.07392e+02    3.23702e+01    4.35930e-06


DD  step 79769999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       79770000   159540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24248e+03    2.41578e+04    1.68269e+04    1.37069e+03   -4.38352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33032e+03    1.41384e+05    4.72048e+05   -2.77274e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95071e+04   -2.87236e+06    5.65037e+05   -2.30732e+06    8.47519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.08133e+02    1.33028e+01    4.37977e-06


DD  step 79774999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       79775000   159550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64573e+03    2.38011e+04    1.66220e+04    1.45879e+03   -4.22586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25396e+03    1.40768e+05    4.72521e+05   -2.77197e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94032e+04   -2.86987e+06    5.66366e+05   -2.30350e+06    8.47584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10456e+02   -2.08017e+02    1.65566e+01    4.41218e-06


DD  step 79779999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       79780000   159560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38825e+03    2.40465e+04    1.63816e+04    1.33553e+03   -4.29778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25324e+03    1.41376e+05    4.74726e+05   -2.77429e+04   -3.53322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92685e+04   -2.87248e+06    5.64904e+05   -2.30758e+06    8.47651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.08365e+02    6.97796e+01    4.35709e-06


DD  step 79784999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       79785000   159570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35509e+03    2.40190e+04    1.66579e+04    1.37681e+03   -4.24294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34257e+03    1.41127e+05    4.73317e+05   -2.76903e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93447e+04   -2.86969e+06    5.66502e+05   -2.30319e+06    8.47714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.07577e+02    2.63057e+01    4.58533e-06


DD  step 79789999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       79790000   159580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46634e+03    2.41531e+04    1.64765e+04    1.36381e+03   -4.22759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29093e+03    1.41451e+05    4.74222e+05   -2.77565e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95248e+04   -2.87048e+06    5.62415e+05   -2.30806e+06    8.47790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08291e+02   -2.08569e+02    3.40057e+00    4.38304e-06


DD  step 79794999  vol min/aver 0.688  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       79795000   159590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54005e+03    2.42493e+04    1.66131e+04    1.37055e+03   -4.37407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26690e+03    1.40903e+05    4.74189e+05   -2.77364e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94057e+04   -2.86981e+06    5.64804e+05   -2.30500e+06    8.47859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.08267e+02    6.75878e+01    4.37450e-06


DD  step 79799999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       79800000   159600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65607e+03    2.36858e+04    1.64479e+04    1.42894e+03   -4.22300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23089e+03    1.40869e+05    4.70020e+05   -2.77292e+04   -3.52497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94358e+04   -2.86915e+06    5.65942e+05   -2.30320e+06    8.47920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.08160e+02   -6.15990e+01    4.43958e-06


DD  step 79804999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       79805000   159610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54853e+03    2.37776e+04    1.69286e+04    1.36599e+03   -4.21786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30253e+03    1.41105e+05    4.74113e+05   -2.77415e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95557e+04   -2.86950e+06    5.64446e+05   -2.30505e+06    8.47984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.08344e+02    4.76213e+01    4.49506e-06


DD  step 79809999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       79810000   159620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42393e+03    2.40835e+04    1.64334e+04    1.49752e+03   -4.34326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16064e+03    1.40726e+05    4.72428e+05   -2.76802e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94630e+04   -2.87141e+06    5.66863e+05   -2.30455e+06    8.48044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.07426e+02   -3.54511e+01    4.51259e-06


DD  step 79814999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       79815000   159630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47229e+03    2.38672e+04    1.64821e+04    1.39988e+03   -4.30513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31560e+03    1.41204e+05    4.70958e+05   -2.76652e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93330e+04   -2.86936e+06    5.63131e+05   -2.30623e+06    8.48115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08683e+02   -2.07201e+02   -2.87156e+01    4.50314e-06


DD  step 79819999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       79820000   159640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32142e+03    2.41520e+04    1.66148e+04    1.48823e+03   -4.36335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34775e+03    1.41484e+05    4.72773e+05   -2.77614e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91951e+04   -2.87112e+06    5.66191e+05   -2.30493e+06    8.48182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.08643e+02    9.28849e+01    4.49562e-06


DD  step 79824999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       79825000   159650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40180e+03    2.40346e+04    1.68246e+04    1.45929e+03   -4.32221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40695e+03    1.41208e+05    4.71981e+05   -2.77510e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94739e+04   -2.87000e+06    5.65939e+05   -2.30406e+06    8.48246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.08488e+02    4.86703e+01    4.52544e-06


DD  step 79829999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       79830000   159660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54121e+03    2.36354e+04    1.66169e+04    1.42303e+03   -4.39752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21904e+03    1.41167e+05    4.71660e+05   -2.77373e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93538e+04   -2.87140e+06    5.65668e+05   -2.30573e+06    8.48313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.08282e+02   -1.23335e+00    4.62515e-06


DD  step 79834999  vol min/aver 0.703  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       79835000   159670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59616e+03    2.37020e+04    1.65255e+04    1.39631e+03   -4.37784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10345e+03    1.40940e+05    4.73498e+05   -2.77553e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94068e+04   -2.87280e+06    5.65115e+05   -2.30768e+06    8.48382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.08551e+02    6.75233e+00    4.60785e-06

Writing checkpoint, step 79839650 at Wed Sep 13 21:01:54 2023



DD  step 79839999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       79840000   159680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61573e+03    2.45556e+04    1.65365e+04    1.43722e+03   -4.22778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18182e+03    1.41093e+05    4.70246e+05   -2.77354e+04   -3.52503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93464e+04   -2.86798e+06    5.66292e+05   -2.30169e+06    8.48448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.08253e+02    6.79533e+00    4.50977e-06


DD  step 79844999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       79845000   159690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50850e+03    2.42098e+04    1.67026e+04    1.46607e+03   -4.39381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18367e+03    1.40773e+05    4.72792e+05   -2.77284e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95665e+04   -2.87227e+06    5.65988e+05   -2.30628e+06    8.48518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.08148e+02    4.19702e+01    4.38223e-06


DD  step 79849999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       79850000   159700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83872e+03    2.39988e+04    1.66987e+04    1.47933e+03   -4.36077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34433e+03    1.41088e+05    4.76653e+05   -2.76774e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94877e+04   -2.86850e+06    5.69331e+05   -2.29917e+06    8.48583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12082e+02   -2.07384e+02    5.62160e+01    4.58576e-06


DD  step 79854999  vol min/aver 0.709  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       79855000   159710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56225e+03    2.41056e+04    1.64537e+04    1.35007e+03   -4.28699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21771e+03    1.41637e+05    4.73896e+05   -2.77793e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93422e+04   -2.87045e+06    5.64344e+05   -2.30611e+06    8.48655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.08912e+02    7.84881e+01    4.50095e-06


DD  step 79859999  vol min/aver 0.718  load imb.: force  4.0%  pme mesh/force 0.563
           Step           Time
       79860000   159720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52691e+03    2.35309e+04    1.66099e+04    1.54449e+03   -4.26317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29998e+03    1.41054e+05    4.72291e+05   -2.77341e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93721e+04   -2.87269e+06    5.62044e+05   -2.31064e+06    8.48718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08088e+02   -2.08233e+02    4.00960e+00    4.47858e-06


DD  step 79864999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       79865000   159730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37957e+03    2.41672e+04    1.66604e+04    1.42206e+03   -4.29254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33640e+03    1.40992e+05    4.73707e+05   -2.77408e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93315e+04   -2.87218e+06    5.68272e+05   -2.30391e+06    8.48781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11501e+02   -2.08334e+02    6.09389e+01    4.48316e-06


DD  step 79869999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       79870000   159740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64996e+03    2.38843e+04    1.67077e+04    1.41956e+03   -4.31482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37369e+03    1.41541e+05    4.69900e+05   -2.76383e+04   -3.52506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95470e+04   -2.86798e+06    5.65461e+05   -2.30252e+06    8.48851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.06798e+02   -6.70523e+01    4.47285e-06


DD  step 79874999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       79875000   159750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68388e+03    2.36996e+04    1.66645e+04    1.40356e+03   -4.13150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35972e+03    1.40621e+05    4.69665e+05   -2.77045e+04   -3.52463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94184e+04   -2.86895e+06    5.65226e+05   -2.30372e+06    8.48921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.07789e+02   -2.43024e+01    4.48643e-06


DD  step 79879999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       79880000   159760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64897e+03    2.41721e+04    1.65201e+04    1.38822e+03   -4.34871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34641e+03    1.40907e+05    4.71512e+05   -2.77119e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95284e+04   -2.87005e+06    5.65739e+05   -2.30431e+06    8.48987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.07901e+02   -1.87388e+01    4.38379e-06


DD  step 79884999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       79885000   159770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53507e+03    2.36233e+04    1.66740e+04    1.38661e+03   -4.27105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25925e+03    1.41424e+05    4.73888e+05   -2.77427e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95547e+04   -2.86881e+06    5.65064e+05   -2.30374e+06    8.49053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.08362e+02    2.61125e+01    4.45439e-06


DD  step 79889999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       79890000   159780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47508e+03    2.43362e+04    1.66585e+04    1.48940e+03   -4.44783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29708e+03    1.40936e+05    4.73474e+05   -2.77293e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93600e+04   -2.87079e+06    5.64632e+05   -2.30616e+06    8.49125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.08161e+02    2.09844e+01    4.51710e-06


DD  step 79894999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       79895000   159790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58069e+03    2.43639e+04    1.67466e+04    1.47694e+03   -4.43776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13549e+03    1.40957e+05    4.72772e+05   -2.77185e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93504e+04   -2.87050e+06    5.67356e+05   -2.30315e+06    8.49187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.07999e+02   -1.08462e+01    4.60829e-06


DD  step 79899999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       79900000   159800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56646e+03    2.40271e+04    1.66852e+04    1.49674e+03   -4.42609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31556e+03    1.40952e+05    4.71904e+05   -2.77154e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95034e+04   -2.87161e+06    5.64873e+05   -2.30673e+06    8.49254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.07954e+02   -8.32419e+00    4.47273e-06


DD  step 79904999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       79905000   159810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45421e+03    2.44741e+04    1.66345e+04    1.45775e+03   -4.42787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18270e+03    1.40445e+05    4.72842e+05   -2.77142e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96189e+04   -2.87190e+06    5.65642e+05   -2.30626e+06    8.49321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.07935e+02   -1.50461e+01    4.45963e-06


DD  step 79909999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       79910000   159820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66389e+03    2.39835e+04    1.65017e+04    1.41093e+03   -4.17863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18105e+03    1.40628e+05    4.72457e+05   -2.76961e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94827e+04   -2.86913e+06    5.66908e+05   -2.30222e+06    8.49388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.07664e+02   -4.24850e+01    4.61165e-06


DD  step 79914999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       79915000   159830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23175e+03    2.37831e+04    1.66122e+04    1.42957e+03   -4.35252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29169e+03    1.40774e+05    4.73920e+05   -2.77479e+04   -3.53480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94667e+04   -2.87539e+06    5.65301e+05   -2.31009e+06    8.49450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.08441e+02    2.92525e+01    4.50121e-06


DD  step 79919999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       79920000   159840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55508e+03    2.40836e+04    1.66431e+04    1.35035e+03   -4.48540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36301e+03    1.40597e+05    4.73993e+05   -2.77077e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93674e+04   -2.87062e+06    5.66578e+05   -2.30404e+06    8.49520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10573e+02   -2.07838e+02    7.39844e+01    4.57466e-06


DD  step 79924999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       79925000   159850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50183e+03    2.43876e+04    1.64049e+04    1.41221e+03   -4.27804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45024e+03    1.41251e+05    4.72707e+05   -2.76720e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95825e+04   -2.86883e+06    5.66371e+05   -2.30246e+06    8.49586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.07303e+02    2.29304e+01    4.46181e-06


DD  step 79929999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       79930000   159860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42376e+03    2.42673e+04    1.64208e+04    1.47948e+03   -4.22953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31917e+03    1.40918e+05    4.74301e+05   -2.76827e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91935e+04   -2.87146e+06    5.64459e+05   -2.30700e+06    8.49660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.07462e+02    4.78518e+01    4.58642e-06


DD  step 79934999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       79935000   159870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69286e+03    2.45099e+04    1.66030e+04    1.35571e+03   -4.36776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21560e+03    1.40456e+05    4.74688e+05   -2.77352e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94699e+04   -2.87066e+06    5.65806e+05   -2.30486e+06    8.49727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.08250e+02    6.14858e+01    4.49020e-06


DD  step 79939999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       79940000   159880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47500e+03    2.40095e+04    1.65478e+04    1.42663e+03   -4.30347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24092e+03    1.40862e+05    4.74685e+05   -2.77492e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95424e+04   -2.87194e+06    5.63529e+05   -2.30841e+06    8.49795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08901e+02   -2.08459e+02    3.89645e+01    4.46810e-06


DD  step 79944999  vol min/aver 0.651  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       79945000   159890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50558e+03    2.36564e+04    1.65113e+04    1.32910e+03   -4.31407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21682e+03    1.40921e+05    4.71660e+05   -2.77334e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.87345e+06    5.66480e+05   -2.30697e+06    8.49852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.08223e+02   -2.09536e+01    4.45621e-06


DD  step 79949999  vol min/aver 0.666  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       79950000   159900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54813e+03    2.41426e+04    1.66143e+04    1.48579e+03   -4.36878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17786e+03    1.40924e+05    4.72244e+05   -2.76846e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95413e+04   -2.86940e+06    5.63982e+05   -2.30541e+06    8.49921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09150e+02   -2.07492e+02   -3.76950e+01    4.50003e-06


DD  step 79954999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       79955000   159910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31128e+03    2.37344e+04    1.65429e+04    1.40839e+03   -4.27435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26558e+03    1.40924e+05    4.73145e+05   -2.77202e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94892e+04   -2.87224e+06    5.65302e+05   -2.30694e+06    8.49985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.08024e+02    1.97143e+01    4.43597e-06


DD  step 79959999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       79960000   159920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59152e+03    2.41276e+04    1.66061e+04    1.34830e+03   -4.19783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20799e+03    1.40870e+05    4.75571e+05   -2.77205e+04   -3.53406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96299e+04   -2.87203e+06    5.65741e+05   -2.30629e+06    8.50055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.08029e+02    2.55889e+01    4.50595e-06


DD  step 79964999  vol min/aver 0.685  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       79965000   159930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50465e+03    2.39602e+04    1.67180e+04    1.49708e+03   -4.34833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26191e+03    1.41110e+05    4.71764e+05   -2.77116e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94924e+04   -2.86869e+06    5.65104e+05   -2.30359e+06    8.50123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.07896e+02   -7.69772e+00    4.49547e-06

Writing checkpoint, step 79969800 at Wed Sep 13 21:16:54 2023



DD  step 79969999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       79970000   159940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67682e+03    2.43894e+04    1.67733e+04    1.44672e+03   -4.29479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18283e+03    1.40707e+05    4.69146e+05   -2.76980e+04   -3.52473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93485e+04   -2.86905e+06    5.65761e+05   -2.30329e+06    8.50189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.07693e+02   -6.46475e+01    4.64995e-06


DD  step 79974999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       79975000   159950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33789e+03    2.40850e+04    1.66108e+04    1.42521e+03   -4.42040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34466e+03    1.41331e+05    4.72565e+05   -2.76956e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93944e+04   -2.86953e+06    5.66084e+05   -2.30345e+06    8.50254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.07656e+02    2.74886e+01    4.49410e-06


DD  step 79979999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       79980000   159960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52992e+03    2.36387e+04    1.65147e+04    1.49015e+03   -4.47227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23345e+03    1.41342e+05    4.71773e+05   -2.76927e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94938e+04   -2.87270e+06    5.66700e+05   -2.30600e+06    8.50320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.07613e+02   -6.37164e+01    4.51908e-06


DD  step 79984999  vol min/aver 0.706  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       79985000   159970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39731e+03    2.36113e+04    1.65637e+04    1.43166e+03   -4.16672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18510e+03    1.41458e+05    4.75953e+05   -2.77433e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93389e+04   -2.87141e+06    5.67494e+05   -2.30391e+06    8.50385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11075e+02   -2.08371e+02    1.13235e+02    4.51032e-06


DD  step 79989999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       79990000   159980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57511e+03    2.38142e+04    1.67485e+04    1.45896e+03   -4.23108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13412e+03    1.40825e+05    4.76231e+05   -2.76506e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95237e+04   -2.87043e+06    5.66880e+05   -2.30355e+06    8.50455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.06983e+02    5.71821e+01    4.58667e-06


DD  step 79994999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       79995000   159990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42311e+03    2.37592e+04    1.67477e+04    1.41893e+03   -4.36484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24575e+03    1.41426e+05    4.70279e+05   -2.77211e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95389e+04   -2.87257e+06    5.64833e+05   -2.30774e+06    8.50524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.08038e+02   -4.05495e+01    4.38895e-06


DD  step 79999999  vol min/aver 0.732  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       80000000   160000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84311e+03    2.43497e+04    1.65601e+04    1.42785e+03   -4.36066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15434e+03    1.41044e+05    4.78215e+05   -2.77165e+04   -3.53612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96519e+04   -2.87096e+06    5.66246e+05   -2.30471e+06    8.50595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.07969e+02    8.20033e+01    4.51935e-06


DD  step 80004999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       80005000   160010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54586e+03    2.37153e+04    1.66004e+04    1.44845e+03   -4.34454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33278e+03    1.41564e+05    4.69417e+05   -2.76956e+04   -3.52571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93456e+04   -2.86978e+06    5.65186e+05   -2.30460e+06    8.50657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.07657e+02   -2.76514e+01    4.56575e-06


DD  step 80009999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       80010000   160020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52274e+03    2.40475e+04    1.65000e+04    1.43419e+03   -4.28233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33062e+03    1.41452e+05    4.73779e+05   -2.77211e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97070e+04   -2.86854e+06    5.66614e+05   -2.30193e+06    8.50726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.08038e+02    3.72496e+01    4.51179e-06


DD  step 80014999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       80015000   160030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48837e+03    2.39122e+04    1.66206e+04    1.40026e+03   -4.39614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20144e+03    1.41220e+05    4.72734e+05   -2.77006e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93905e+04   -2.86879e+06    5.66575e+05   -2.30222e+06    8.50787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.07731e+02    1.65846e+01    4.37669e-06


DD  step 80019999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       80020000   160040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57265e+03    2.37437e+04    1.67525e+04    1.48695e+03   -4.36951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12151e+03    1.41186e+05    4.72373e+05   -2.77192e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96649e+04   -2.86853e+06    5.64832e+05   -2.30369e+06    8.50854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.08010e+02   -6.86189e+00    4.34420e-06


DD  step 80024999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       80025000   160050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21770e+03    2.35813e+04    1.68019e+04    1.43235e+03   -4.37213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25417e+03    1.41260e+05    4.70456e+05   -2.77331e+04   -3.52485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95654e+04   -2.86839e+06    5.65553e+05   -2.30283e+06    8.50919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.08219e+02    6.49057e+00    4.38794e-06


DD  step 80029999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       80030000   160060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27931e+03    2.39353e+04    1.65798e+04    1.41356e+03   -4.37388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29319e+03    1.41604e+05    4.69580e+05   -2.77365e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94534e+04   -2.87213e+06    5.64040e+05   -2.30809e+06    8.50987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09181e+02   -2.08269e+02   -7.86373e+01    4.38374e-06


DD  step 80034999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       80035000   160070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66974e+03    2.36782e+04    1.65903e+04    1.41460e+03   -4.30400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31421e+03    1.41530e+05    4.71408e+05   -2.77099e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93713e+04   -2.86919e+06    5.66751e+05   -2.30244e+06    8.51054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10668e+02   -2.07870e+02   -1.78174e+01    4.51076e-06


DD  step 80039999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       80040000   160080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22214e+03    2.41304e+04    1.66469e+04    1.31238e+03   -4.27770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27782e+03    1.41346e+05    4.72595e+05   -2.77320e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94712e+04   -2.87356e+06    5.64196e+05   -2.30936e+06    8.51121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09267e+02   -2.08202e+02    2.26036e+01    4.37042e-06


DD  step 80044999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       80045000   160090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39306e+03    2.40106e+04    1.66651e+04    1.45037e+03   -4.28310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33520e+03    1.41206e+05    4.71488e+05   -2.76905e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93022e+04   -2.87106e+06    5.64756e+05   -2.30630e+06    8.51183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.07579e+02   -5.19362e+01    4.54927e-06


DD  step 80049999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       80050000   160100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52150e+03    2.40507e+04    1.65692e+04    1.39017e+03   -4.29994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15484e+03    1.41665e+05    4.72208e+05   -2.77110e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93434e+04   -2.87258e+06    5.64924e+05   -2.30765e+06    8.51251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.07887e+02   -3.94692e+01    4.43582e-06


DD  step 80054999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       80055000   160110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91986e+03    2.40003e+04    1.65964e+04    1.40102e+03   -4.23644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11281e+03    1.40914e+05    4.73945e+05   -2.77163e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92717e+04   -2.86786e+06    5.64811e+05   -2.30305e+06    8.51319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.07966e+02    5.16458e+00    4.38157e-06


DD  step 80059999  vol min/aver 0.710  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       80060000   160120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32237e+03    2.41023e+04    1.65638e+04    1.32035e+03   -4.34273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30959e+03    1.41104e+05    4.70729e+05   -2.77209e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93314e+04   -2.86985e+06    5.66002e+05   -2.30385e+06    8.51381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10257e+02   -2.08035e+02   -2.53168e+01    4.44828e-06


DD  step 80064999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       80065000   160130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42400e+03    2.38417e+04    1.67115e+04    1.42048e+03   -4.23824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25918e+03    1.41005e+05    4.73197e+05   -2.77275e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92532e+04   -2.87113e+06    5.65560e+05   -2.30557e+06    8.51449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.08134e+02    2.99821e+01    4.63524e-06


DD  step 80069999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       80070000   160140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29846e+03    2.41408e+04    1.65538e+04    1.45484e+03   -4.37062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22408e+03    1.41392e+05    4.73979e+05   -2.77023e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94314e+04   -2.87121e+06    5.64494e+05   -2.30672e+06    8.51522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.07756e+02    1.03038e+01    4.64102e-06


DD  step 80074999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       80075000   160150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38232e+03    2.41308e+04    1.63810e+04    1.44748e+03   -4.34968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29553e+03    1.41549e+05    4.71359e+05   -2.77203e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94399e+04   -2.87228e+06    5.66401e+05   -2.30588e+06    8.51586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.08026e+02   -1.47895e+01    4.46468e-06


DD  step 80079999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       80080000   160160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41440e+03    2.38414e+04    1.66802e+04    1.48548e+03   -4.29295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51900e+03    1.41742e+05    4.72674e+05   -2.77542e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95552e+04   -2.86981e+06    5.66367e+05   -2.30345e+06    8.51650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.08534e+02    6.21298e+01    4.46714e-06


DD  step 80084999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       80085000   160170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59098e+03    2.40566e+04    1.65863e+04    1.42362e+03   -4.41801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34802e+03    1.41632e+05    4.72376e+05   -2.77598e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94253e+04   -2.87096e+06    5.65749e+05   -2.30521e+06    8.51722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08619e+02    4.45514e+01    4.57011e-06


DD  step 80089999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       80090000   160180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31486e+03    2.37698e+04    1.63570e+04    1.31548e+03   -4.32732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21170e+03    1.40865e+05    4.75089e+05   -2.77432e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94939e+04   -2.87216e+06    5.63171e+05   -2.30899e+06    8.51785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08705e+02   -2.08370e+02    8.38018e+01    4.55142e-06


DD  step 80094999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       80095000   160190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35832e+03    2.36653e+04    1.66208e+04    1.49618e+03   -4.37014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28717e+03    1.41318e+05    4.72804e+05   -2.77284e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96335e+04   -2.86991e+06    5.66104e+05   -2.30381e+06    8.51852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.08148e+02    6.67055e+01    4.46676e-06

Writing checkpoint, step 80099750 at Wed Sep 13 21:31:54 2023



DD  step 80099999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       80100000   160200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57364e+03    2.38900e+04    1.66635e+04    1.43997e+03   -4.26431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26701e+03    1.41182e+05    4.70519e+05   -2.76559e+04   -3.52491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95504e+04   -2.86775e+06    5.65257e+05   -2.30249e+06    8.51916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.07062e+02   -6.83750e+01    4.48854e-06


DD  step 80104999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       80105000   160210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76269e+03    2.38514e+04    1.65691e+04    1.47792e+03   -4.30890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25250e+03    1.41120e+05    4.75617e+05   -2.77082e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94569e+04   -2.87017e+06    5.64773e+05   -2.30540e+06    8.51988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.07845e+02    7.10231e+01    4.42835e-06


DD  step 80109999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       80110000   160220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52168e+03    2.36596e+04    1.65098e+04    1.42453e+03   -4.32804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22703e+03    1.41160e+05    4.74340e+05   -2.77444e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95962e+04   -2.87185e+06    5.64898e+05   -2.30696e+06    8.52050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.08387e+02    1.09540e+01    4.44546e-06


DD  step 80114999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       80115000   160230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68319e+03    2.38960e+04    1.66582e+04    1.37001e+03   -4.24267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24864e+03    1.40674e+05    4.73434e+05   -2.77320e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94146e+04   -2.86944e+06    5.66152e+05   -2.30329e+06    8.52119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.08202e+02    5.24405e+01    4.50193e-06


DD  step 80119999  vol min/aver 0.724  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       80120000   160240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47986e+03    2.38577e+04    1.65930e+04    1.43225e+03   -4.37316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14750e+03    1.40739e+05    4.74659e+05   -2.76891e+04   -3.53390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95825e+04   -2.87347e+06    5.66109e+05   -2.30737e+06    8.52182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.07559e+02    7.20914e+00    4.51316e-06


DD  step 80124999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       80125000   160250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53503e+03    2.41642e+04    1.65167e+04    1.44169e+03   -4.26429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18104e+03    1.40879e+05    4.72098e+05   -2.77810e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94441e+04   -2.87085e+06    5.66204e+05   -2.30464e+06    8.52250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.08937e+02    2.12265e+01    4.50823e-06


DD  step 80129999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       80130000   160260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40468e+03    2.43300e+04    1.63727e+04    1.41402e+03   -4.33542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34392e+03    1.40676e+05    4.71228e+05   -2.77228e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93975e+04   -2.87105e+06    5.66152e+05   -2.30490e+06    8.52318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.08064e+02   -3.24176e+00    4.59939e-06


DD  step 80134999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.543
           Step           Time
       80135000   160270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59196e+03    2.41133e+04    1.64437e+04    1.36113e+03   -4.39651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05279e+03    1.40690e+05    4.73168e+05   -2.77175e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95294e+04   -2.87215e+06    5.62962e+05   -2.30919e+06    8.52386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08590e+02   -2.07984e+02   -2.06222e+01    4.38868e-06


DD  step 80139999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       80140000   160280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53885e+03    2.41686e+04    1.66295e+04    1.38979e+03   -4.30753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27718e+03    1.40798e+05    4.74273e+05   -2.77228e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96223e+04   -2.87028e+06    5.62530e+05   -2.30775e+06    8.52454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08354e+02   -2.08063e+02    3.00112e+01    4.28322e-06


DD  step 80144999  vol min/aver 0.704  load imb.: force  4.1%  pme mesh/force 0.577
           Step           Time
       80145000   160290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56092e+03    2.39011e+04    1.64485e+04    1.37770e+03   -4.26420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35163e+03    1.40873e+05    4.71856e+05   -2.77836e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94792e+04   -2.87251e+06    5.65278e+05   -2.30723e+06    8.52522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.08976e+02   -1.16577e+01    4.46437e-06


DD  step 80149999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       80150000   160300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28183e+03    2.40381e+04    1.64221e+04    1.43573e+03   -4.32090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29245e+03    1.41121e+05    4.74297e+05   -2.77107e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95303e+04   -2.87152e+06    5.65358e+05   -2.30617e+06    8.52589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07883e+02    2.75586e+01    4.48057e-06


DD  step 80154999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       80155000   160310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41729e+03    2.34697e+04    1.65216e+04    1.42565e+03   -4.32534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29569e+03    1.40866e+05    4.74360e+05   -2.76740e+04   -3.53357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96091e+04   -2.87360e+06    5.66289e+05   -2.30731e+06    8.52653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.07332e+02    3.65700e+00    4.33959e-06


DD  step 80159999  vol min/aver 0.733  load imb.: force  4.4%  pme mesh/force 0.574
           Step           Time
       80160000   160320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51577e+03    2.37403e+04    1.65705e+04    1.47289e+03   -4.33974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28249e+03    1.40691e+05    4.75202e+05   -2.77460e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94099e+04   -2.87299e+06    5.64688e+05   -2.30830e+06    8.52721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.08411e+02    4.87878e+01    4.41257e-06


DD  step 80164999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       80165000   160330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85668e+03    2.40472e+04    1.65354e+04    1.45506e+03   -4.25938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16892e+03    1.40410e+05    4.72769e+05   -2.77709e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92697e+04   -2.87099e+06    5.65130e+05   -2.30586e+06    8.52789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.08786e+02   -2.75162e+01    4.43962e-06


DD  step 80169999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       80170000   160340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63883e+03    2.43044e+04    1.65413e+04    1.45129e+03   -4.30165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16790e+03    1.41019e+05    4.72299e+05   -2.77396e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93627e+04   -2.86898e+06    5.65212e+05   -2.30376e+06    8.52855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.08315e+02    4.92313e+00    4.40295e-06


DD  step 80174999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       80175000   160350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45177e+03    2.40228e+04    1.64550e+04    1.40801e+03   -4.38609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27902e+03    1.41285e+05    4.74076e+05   -2.76904e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93014e+04   -2.87307e+06    5.68186e+05   -2.30488e+06    8.52918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11454e+02   -2.07579e+02    1.13783e+01    4.45358e-06


DD  step 80179999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       80180000   160360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39928e+03    2.42027e+04    1.66038e+04    1.45609e+03   -4.35790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16753e+03    1.40840e+05    4.71325e+05   -2.77524e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97004e+04   -2.87090e+06    5.65249e+05   -2.30565e+06    8.52984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.08507e+02   -1.66404e+01    4.54849e-06


DD  step 80184999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       80185000   160370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86485e+03    2.34856e+04    1.64682e+04    1.32188e+03   -4.34124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20731e+03    1.41451e+05    4.71135e+05   -2.76606e+04   -3.52767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87030e+06    5.64612e+05   -2.30569e+06    8.53052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.07132e+02   -1.05736e+02    4.38324e-06


DD  step 80189999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       80190000   160380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42710e+03    2.39195e+04    1.65939e+04    1.52900e+03   -4.48236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24453e+03    1.41410e+05    4.72009e+05   -2.76856e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93983e+04   -2.87122e+06    5.66630e+05   -2.30459e+06    8.53117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.07506e+02   -6.38072e+00    4.47447e-06


DD  step 80194999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       80195000   160390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28029e+03    2.39777e+04    1.64186e+04    1.33947e+03   -4.36715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23000e+03    1.40857e+05    4.71789e+05   -2.77397e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95620e+04   -2.87258e+06    5.64838e+05   -2.30774e+06    8.53184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.08318e+02   -1.81667e+01    4.38208e-06


DD  step 80199999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       80200000   160400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61090e+03    2.37793e+04    1.67586e+04    1.35011e+03   -4.31197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06485e+03    1.40308e+05    4.70740e+05   -2.76874e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93482e+04   -2.87098e+06    5.65371e+05   -2.30561e+06    8.53249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.07533e+02   -1.43239e+02    4.47603e-06


DD  step 80204999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       80205000   160410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71108e+03    2.44145e+04    1.65627e+04    1.47814e+03   -4.35373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23627e+03    1.40145e+05    4.71772e+05   -2.77003e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92350e+04   -2.86991e+06    5.68299e+05   -2.30161e+06    8.53318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11516e+02   -2.07727e+02   -6.00574e+01    4.61767e-06


DD  step 80209999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       80210000   160420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49278e+03    2.38431e+04    1.65802e+04    1.44029e+03   -4.30626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27916e+03    1.41078e+05    4.69110e+05   -2.77179e+04   -3.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95298e+04   -2.86866e+06    5.65818e+05   -2.30284e+06    8.53385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.07991e+02   -5.36395e+01    4.33757e-06


DD  step 80214999  vol min/aver 0.707  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
       80215000   160430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80278e+03    2.39834e+04    1.65713e+04    1.40178e+03   -4.42889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21052e+03    1.40923e+05    4.75165e+05   -2.76983e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96000e+04   -2.87175e+06    5.67166e+05   -2.30458e+06    8.53454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.07696e+02    4.61797e+01    4.44385e-06


DD  step 80219999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       80220000   160440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51937e+03    2.36737e+04    1.66988e+04    1.46247e+03   -4.19568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27508e+03    1.40844e+05    4.71850e+05   -2.77389e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94343e+04   -2.87129e+06    5.66899e+05   -2.30439e+06    8.53518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.08306e+02    2.70137e+01    4.51553e-06


DD  step 80224999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       80225000   160450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57657e+03    2.35233e+04    1.66451e+04    1.33967e+03   -4.29016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.53162e+03    1.40945e+05    4.73081e+05   -2.76965e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94650e+04   -2.87031e+06    5.64442e+05   -2.30587e+06    8.53588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.07670e+02    2.99316e+01    4.35452e-06

Writing checkpoint, step 80229300 at Wed Sep 13 21:46:54 2023



DD  step 80229999  vol min/aver 0.709  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       80230000   160460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40974e+03    2.38019e+04    1.67355e+04    1.44782e+03   -4.27209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34216e+03    1.40801e+05    4.73058e+05   -2.77402e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96058e+04   -2.87014e+06    5.66116e+05   -2.30402e+06    8.53650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.08324e+02    6.61673e+01    4.69340e-06


DD  step 80234999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       80235000   160470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62402e+03    2.38092e+04    1.65136e+04    1.49519e+03   -4.34445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36445e+03    1.40747e+05    4.71758e+05   -2.77172e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94141e+04   -2.86992e+06    5.64515e+05   -2.30540e+06    8.53720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09442e+02   -2.07979e+02   -1.89563e+01    4.46643e-06


DD  step 80239999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       80240000   160480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53221e+03    2.42919e+04    1.65690e+04    1.45851e+03   -4.48587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28325e+03    1.40503e+05    4.71431e+05   -2.77081e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96003e+04   -2.86894e+06    5.66075e+05   -2.30287e+06    8.53786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.07843e+02   -8.94701e+00    4.47328e-06


DD  step 80244999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       80245000   160490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58185e+03    2.39795e+04    1.65776e+04    1.48716e+03   -4.34508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21799e+03    1.40517e+05    4.73913e+05   -2.77314e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96290e+04   -2.87312e+06    5.64020e+05   -2.30910e+06    8.53855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09170e+02   -2.08192e+02   -4.69676e+00    4.44942e-06


DD  step 80249999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       80250000   160500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76793e+03    2.40659e+04    1.66701e+04    1.37061e+03   -4.19171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18404e+03    1.40789e+05    4.74616e+05   -2.77185e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94047e+04   -2.86947e+06    5.67783e+05   -2.30169e+06    8.53919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11233e+02   -2.08000e+02    4.91247e+01    4.70049e-06


DD  step 80254999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       80255000   160510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81228e+03    2.41459e+04    1.67442e+04    1.48076e+03   -4.27126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21510e+03    1.40908e+05    4.72892e+05   -2.77392e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95820e+04   -2.86863e+06    5.67253e+05   -2.30138e+06    8.53987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10943e+02   -2.08309e+02    1.76031e+01    4.38342e-06


DD  step 80259999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       80260000   160520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77070e+03    2.41685e+04    1.68216e+04    1.42058e+03   -4.40650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12535e+03    1.40613e+05    4.75634e+05   -2.77503e+04   -3.53395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.87202e+06    5.66860e+05   -2.30516e+06    8.54049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.08476e+02    4.36951e+01    4.49416e-06


DD  step 80264999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       80265000   160530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77256e+03    2.41069e+04    1.65580e+04    1.47938e+03   -4.28223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25760e+03    1.40687e+05    4.71774e+05   -2.76567e+04   -3.52420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95623e+04   -2.86594e+06    5.68030e+05   -2.29791e+06    8.54116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11368e+02   -2.07075e+02    3.34520e+01    4.58158e-06


DD  step 80269999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       80270000   160540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33139e+03    2.39466e+04    1.67200e+04    1.47451e+03   -4.37163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35985e+03    1.41017e+05    4.74892e+05   -2.77045e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96139e+04   -2.86909e+06    5.64753e+05   -2.30434e+06    8.54188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.07790e+02    7.70715e+01    4.58064e-06


DD  step 80274999  vol min/aver 0.696  load imb.: force  3.6%  pme mesh/force 0.562
           Step           Time
       80275000   160550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50265e+03    2.40997e+04    1.66583e+04    1.40806e+03   -4.31517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33699e+03    1.40754e+05    4.71137e+05   -2.77451e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95686e+04   -2.87163e+06    5.65353e+05   -2.30628e+06    8.54251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.08399e+02    2.23430e+00    4.41853e-06


DD  step 80279999  vol min/aver 0.652  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       80280000   160560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65100e+03    2.40729e+04    1.65405e+04    1.50196e+03   -4.34633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23605e+03    1.40566e+05    4.71912e+05   -2.76509e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94074e+04   -2.87059e+06    5.66275e+05   -2.30431e+06    8.54318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.06987e+02   -8.35986e+01    4.51755e-06


DD  step 80284999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       80285000   160570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72151e+03    2.40100e+04    1.65431e+04    1.49462e+03   -4.29297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23170e+03    1.40861e+05    4.71720e+05   -2.77552e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96114e+04   -2.87028e+06    5.66549e+05   -2.30373e+06    8.54383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.08549e+02    9.67979e+00    4.47594e-06


DD  step 80289999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       80290000   160580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41936e+03    2.38301e+04    1.66490e+04    1.39774e+03   -4.29772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20784e+03    1.40755e+05    4.72729e+05   -2.76464e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94704e+04   -2.87075e+06    5.67729e+05   -2.30303e+06    8.54439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11203e+02   -2.06920e+02   -5.47917e+01    4.35868e-06


DD  step 80294999  vol min/aver 0.697  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       80295000   160590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61970e+03    2.42869e+04    1.64305e+04    1.36241e+03   -4.30678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27126e+03    1.40751e+05    4.71733e+05   -2.76851e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93190e+04   -2.87124e+06    5.65164e+05   -2.30607e+06    8.54522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.07500e+02   -2.63358e+01    4.41422e-06


DD  step 80299999  vol min/aver 0.686  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       80300000   160600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38106e+03    2.41657e+04    1.66212e+04    1.40755e+03   -4.32639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19800e+03    1.41019e+05    4.75943e+05   -2.77140e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95998e+04   -2.87189e+06    5.64349e+05   -2.30754e+06    8.54588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09351e+02   -2.07932e+02    7.82774e+01    4.44244e-06


DD  step 80304999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       80305000   160610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39883e+03    2.42054e+04    1.62684e+04    1.47885e+03   -4.22257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25559e+03    1.40242e+05    4.71112e+05   -2.77058e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93152e+04   -2.87155e+06    5.67384e+05   -2.30417e+06    8.54650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11014e+02   -2.07808e+02   -4.29536e+01    4.48928e-06


DD  step 80309999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       80310000   160620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60532e+03    2.45729e+04    1.64046e+04    1.45622e+03   -4.26323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20683e+03    1.40977e+05    4.75169e+05   -2.76886e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96207e+04   -2.87005e+06    5.65093e+05   -2.30496e+06    8.54722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.07551e+02    2.63712e+01    4.35031e-06


DD  step 80314999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.578
           Step           Time
       80315000   160630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64926e+03    2.38460e+04    1.66984e+04    1.52096e+03   -4.37498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30063e+03    1.40951e+05    4.72160e+05   -2.76568e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92714e+04   -2.87232e+06    5.67768e+05   -2.30456e+06    8.54780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11225e+02   -2.07076e+02   -1.12733e+02    4.60061e-06


DD  step 80319999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       80320000   160640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37329e+03    2.42167e+04    1.65310e+04    1.50833e+03   -4.18826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18661e+03    1.40617e+05    4.71927e+05   -2.76655e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96729e+04   -2.86864e+06    5.65528e+05   -2.30311e+06    8.54853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.07205e+02   -8.45328e+00    4.50503e-06


DD  step 80324999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       80325000   160650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77271e+03    2.39462e+04    1.63965e+04    1.34291e+03   -4.29837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09887e+03    1.40224e+05    4.73970e+05   -2.77376e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93736e+04   -2.87437e+06    5.65958e+05   -2.30841e+06    8.54919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.08285e+02   -2.71212e+01    4.39870e-06


DD  step 80329999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       80330000   160660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33938e+03    2.38204e+04    1.67872e+04    1.49214e+03   -4.16534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25224e+03    1.40172e+05    4.75933e+05   -2.77765e+04   -3.53469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94261e+04   -2.87341e+06    5.66429e+05   -2.30698e+06    8.54987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.08869e+02    6.58484e+01    4.41571e-06


DD  step 80334999  vol min/aver 0.717  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       80335000   160670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78290e+03    2.38090e+04    1.67525e+04    1.46369e+03   -4.38596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30736e+03    1.41226e+05    4.71858e+05   -2.77585e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96984e+04   -2.86861e+06    5.67801e+05   -2.30081e+06    8.55058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11243e+02   -2.08599e+02   -2.44849e+01    4.58099e-06


DD  step 80339999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       80340000   160680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65553e+03    2.38425e+04    1.64810e+04    1.49610e+03   -4.21890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11377e+03    1.40954e+05    4.72299e+05   -2.76008e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.86792e+06    5.66264e+05   -2.30165e+06    8.55121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.06238e+02   -9.71560e+01    4.53551e-06


DD  step 80344999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       80345000   160690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37416e+03    2.37785e+04    1.63611e+04    1.35835e+03   -4.25829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29536e+03    1.40993e+05    4.72173e+05   -2.77382e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97768e+04   -2.87349e+06    5.64735e+05   -2.30876e+06    8.55188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.08294e+02   -3.66352e+01    4.52952e-06


DD  step 80349999  vol min/aver 0.711  load imb.: force 11.6%  pme mesh/force 0.804
           Step           Time
       80350000   160700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64504e+03    2.43107e+04    1.66980e+04    1.54975e+03   -4.25459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26198e+03    1.40563e+05    4.72949e+05   -2.77302e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92736e+04   -2.86841e+06    5.65446e+05   -2.30297e+06    8.55260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.08175e+02    3.92231e+01    4.38001e-06


DD  step 80354999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       80355000   160710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88073e+03    2.38109e+04    1.65650e+04    1.42252e+03   -4.15974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22718e+03    1.40892e+05    4.72567e+05   -2.77088e+04   -3.52788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95996e+04   -2.86878e+06    5.64917e+05   -2.30386e+06    8.55326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.07854e+02   -3.69964e+01    4.35518e-06

Writing checkpoint, step 80359200 at Wed Sep 13 22:01:54 2023



DD  step 80359999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       80360000   160720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64570e+03    2.39673e+04    1.65569e+04    1.40059e+03   -4.22630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29488e+03    1.41119e+05    4.71962e+05   -2.77661e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94020e+04   -2.87092e+06    5.64943e+05   -2.30598e+06    8.55395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.08713e+02    1.90300e+01    4.42407e-06


DD  step 80364999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       80365000   160730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35019e+03    2.42181e+04    1.66219e+04    1.40482e+03   -4.35026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32872e+03    1.40677e+05    4.73860e+05   -2.77272e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.87433e+06    5.65692e+05   -2.30864e+06    8.55457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.08129e+02    1.01304e+01    4.49923e-06


DD  step 80369999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       80370000   160740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66109e+03    2.41795e+04    1.66100e+04    1.43286e+03   -4.37822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31443e+03    1.41161e+05    4.73111e+05   -2.77015e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95485e+04   -2.86658e+06    5.66278e+05   -2.30030e+06    8.55523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.07745e+02    7.38868e+01    4.57740e-06


DD  step 80374999  vol min/aver 0.687  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       80375000   160750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34444e+03    2.40822e+04    1.68309e+04    1.38680e+03   -4.35753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31399e+03    1.40598e+05    4.75287e+05   -2.77385e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93530e+04   -2.87214e+06    5.67230e+05   -2.30492e+06    8.55585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.08299e+02    1.14842e+02    4.64923e-06


DD  step 80379999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       80380000   160760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40804e+03    2.42946e+04    1.67437e+04    1.47656e+03   -4.36010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19465e+03    1.40923e+05    4.72401e+05   -2.77131e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95241e+04   -2.86908e+06    5.65694e+05   -2.30339e+06    8.55653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.07918e+02    2.96307e+01    4.36815e-06


DD  step 80384999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       80385000   160770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81431e+03    2.42573e+04    1.65216e+04    1.44102e+03   -4.38024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15622e+03    1.40273e+05    4.73808e+05   -2.77519e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94023e+04   -2.86979e+06    5.65410e+05   -2.30438e+06    8.55718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.08500e+02    4.88795e+01    4.32665e-06


DD  step 80389999  vol min/aver 0.721  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       80390000   160780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56821e+03    2.38781e+04    1.66509e+04    1.43961e+03   -4.31466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13109e+03    1.41401e+05    4.73751e+05   -2.77211e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.86999e+06    5.63032e+05   -2.30696e+06    8.55784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08629e+02   -2.08038e+02    4.12943e+01    4.40728e-06


DD  step 80394999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       80395000   160790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19778e+03    2.39253e+04    1.66291e+04    1.46619e+03   -4.28412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30895e+03    1.41334e+05    4.69490e+05   -2.76892e+04   -3.52462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94516e+04   -2.86879e+06    5.65102e+05   -2.30369e+06    8.55844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.07561e+02   -3.95537e+01    4.47165e-06


DD  step 80399999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       80400000   160800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42688e+03    2.33721e+04    1.67674e+04    1.40758e+03   -4.23285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34506e+03    1.41064e+05    4.75731e+05   -2.76555e+04   -3.53525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93172e+04   -2.87371e+06    5.65927e+05   -2.30778e+06    8.55916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.07056e+02   -6.55620e+00    4.33972e-06


DD  step 80404999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       80405000   160810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63890e+03    2.41074e+04    1.65649e+04    1.44239e+03   -4.31675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21626e+03    1.41386e+05    4.73458e+05   -2.77585e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93161e+04   -2.86979e+06    5.67537e+05   -2.30226e+06    8.55984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.08600e+02    1.82196e+01    4.46434e-06


DD  step 80409999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       80410000   160820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46304e+03    2.38346e+04    1.66410e+04    1.45045e+03   -4.26347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26808e+03    1.41099e+05    4.72287e+05   -2.77252e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97264e+04   -2.86916e+06    5.64561e+05   -2.30460e+06    8.56053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.08100e+02    1.40834e+01    4.52575e-06


DD  step 80414999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       80415000   160830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65664e+03    2.38053e+04    1.66720e+04    1.40623e+03   -4.32230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32886e+03    1.41529e+05    4.70407e+05   -2.77122e+04   -3.52524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95159e+04   -2.86795e+06    5.64319e+05   -2.30363e+06    8.56115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.07905e+02   -2.03781e+01    4.39348e-06


DD  step 80419999  vol min/aver 0.723  load imb.: force  6.1%  pme mesh/force 0.575
           Step           Time
       80420000   160840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40010e+03    2.37805e+04    1.66712e+04    1.49541e+03   -4.44454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31456e+03    1.41029e+05    4.75405e+05   -2.77952e+04   -3.53386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93264e+04   -2.87268e+06    5.65831e+05   -2.30684e+06    8.56181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.09150e+02    8.91199e+01    4.48367e-06


DD  step 80424999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       80425000   160850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56999e+03    2.39270e+04    1.65047e+04    1.40362e+03   -4.21257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23442e+03    1.40945e+05    4.72659e+05   -2.77199e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94766e+04   -2.87044e+06    5.64403e+05   -2.30604e+06    8.56252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.08021e+02   -1.99365e+01    4.49614e-06


DD  step 80429999  vol min/aver 0.710  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       80430000   160860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61857e+03    2.41076e+04    1.65855e+04    1.41667e+03   -4.42810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15412e+03    1.40769e+05    4.71066e+05   -2.77020e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92943e+04   -2.87457e+06    5.64374e+05   -2.31020e+06    8.56321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.07753e+02   -1.11878e+02    4.41955e-06


DD  step 80434999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       80435000   160870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70083e+03    2.37673e+04    1.65353e+04    1.45807e+03   -4.32163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30877e+03    1.41018e+05    4.74178e+05   -2.77415e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94062e+04   -2.87120e+06    5.64580e+05   -2.30662e+06    8.56392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.08345e+02    2.63509e+01    4.41816e-06


DD  step 80439999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       80440000   160880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40731e+03    2.43825e+04    1.67438e+04    1.34917e+03   -4.22517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32437e+03    1.40607e+05    4.75388e+05   -2.77590e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94915e+04   -2.86833e+06    5.67460e+05   -2.30087e+06    8.56452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.08607e+02    1.65373e+02    4.48479e-06


DD  step 80444999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       80445000   160890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53576e+03    2.38759e+04    1.67540e+04    1.42827e+03   -4.38307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24900e+03    1.40714e+05    4.71497e+05   -2.77382e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93884e+04   -2.87252e+06    5.64413e+05   -2.30810e+06    8.56520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.08295e+02   -5.81324e+01    4.35872e-06


DD  step 80449999  vol min/aver 0.726  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       80450000   160900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33692e+03    2.44508e+04    1.64066e+04    1.48877e+03   -4.25658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30361e+03    1.40851e+05    4.72497e+05   -2.76790e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96737e+04   -2.86853e+06    5.66620e+05   -2.30191e+06    8.56585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.07408e+02    1.27895e+01    4.49033e-06


DD  step 80454999  vol min/aver 0.716  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       80455000   160910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42292e+03    2.39254e+04    1.67465e+04    1.41432e+03   -4.37277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39168e+03    1.40871e+05    4.70978e+05   -2.76722e+04   -3.52572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95865e+04   -2.86843e+06    5.65311e+05   -2.30312e+06    8.56653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.07306e+02   -3.86984e+01    4.44956e-06


DD  step 80459999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       80460000   160920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54661e+03    2.40359e+04    1.67372e+04    1.47764e+03   -4.43450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17216e+03    1.41262e+05    4.72512e+05   -2.76720e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94990e+04   -2.87120e+06    5.65699e+05   -2.30550e+06    8.56719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.07303e+02   -1.51877e+01    4.41439e-06


DD  step 80464999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       80465000   160930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63530e+03    2.43021e+04    1.65899e+04    1.44651e+03   -4.36167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26317e+03    1.40656e+05    4.73476e+05   -2.76675e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93725e+04   -2.87210e+06    5.67863e+05   -2.30423e+06    8.56786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11277e+02   -2.07236e+02    1.27950e+01    4.39882e-06


DD  step 80469999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       80470000   160940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45892e+03    2.36614e+04    1.67311e+04    1.54818e+03   -4.33509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28579e+03    1.40872e+05    4.74788e+05   -2.77248e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93541e+04   -2.87279e+06    5.66836e+05   -2.30596e+06    8.56847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.08094e+02    2.86296e+01    4.39486e-06


DD  step 80474999  vol min/aver 0.732  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       80475000   160950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34152e+03    2.37361e+04    1.65557e+04    1.32319e+03   -4.43393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25347e+03    1.41114e+05    4.75488e+05   -2.77318e+04   -3.53510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92501e+04   -2.87421e+06    5.63512e+05   -2.31069e+06    8.56915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08892e+02   -2.08199e+02    3.18744e+01    4.48923e-06


DD  step 80479999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       80480000   160960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68021e+03    2.35292e+04    1.63215e+04    1.33292e+03   -4.23580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20202e+03    1.41318e+05    4.73953e+05   -2.77151e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95229e+04   -2.87246e+06    5.65178e+05   -2.30728e+06    8.56982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.07949e+02    9.66797e-01    4.45637e-06


DD  step 80484999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       80485000   160970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55898e+03    2.38961e+04    1.64422e+04    1.46327e+03   -4.34862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13191e+03    1.40638e+05    4.73064e+05   -2.77277e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93318e+04   -2.86986e+06    5.63174e+05   -2.30669e+06    8.57051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08706e+02   -2.08137e+02   -2.98628e+01    4.42418e-06

Writing checkpoint, step 80489150 at Wed Sep 13 22:16:54 2023



DD  step 80489999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       80490000   160980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52662e+03    2.36083e+04    1.64775e+04    1.44756e+03   -4.33727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27751e+03    1.40842e+05    4.70010e+05   -2.77323e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94928e+04   -2.87419e+06    5.66292e+05   -2.30790e+06    8.57114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.08206e+02   -1.02312e+02    4.54640e-06


DD  step 80494999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       80495000   160990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70894e+03    2.36871e+04    1.66785e+04    1.48698e+03   -4.21909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23504e+03    1.40946e+05    4.72999e+05   -2.77359e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95432e+04   -2.87096e+06    5.66584e+05   -2.30437e+06    8.57179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.08260e+02   -3.15369e+00    4.54072e-06


DD  step 80499999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       80500000   161000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56102e+03    2.36856e+04    1.68823e+04    1.47743e+03   -4.24139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23353e+03    1.40733e+05    4.71309e+05   -2.77315e+04   -3.52793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98330e+04   -2.87018e+06    5.64389e+05   -2.30579e+06    8.57250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.08194e+02   -6.81950e+00    4.50519e-06


DD  step 80504999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       80505000   161010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36723e+03    2.35756e+04    1.65782e+04    1.47818e+03   -4.25964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34175e+03    1.41338e+05    4.71494e+05   -2.77174e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93799e+04   -2.87143e+06    5.65085e+05   -2.30634e+06    8.57319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.07984e+02   -4.71812e+01    4.58726e-06


DD  step 80509999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       80510000   161020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57624e+03    2.38015e+04    1.65652e+04    1.44125e+03   -4.38173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31840e+03    1.41017e+05    4.70108e+05   -2.76623e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95931e+04   -2.87065e+06    5.65606e+05   -2.30505e+06    8.57385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.07158e+02   -7.77233e+01    4.31646e-06


DD  step 80514999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       80515000   161030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46018e+03    2.40637e+04    1.66460e+04    1.50232e+03   -4.31283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25754e+03    1.40816e+05    4.74001e+05   -2.77863e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95564e+04   -2.87317e+06    5.64299e+05   -2.30887e+06    8.57452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.09017e+02    3.15412e+01    4.48592e-06


DD  step 80519999  vol min/aver 0.709  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       80520000   161040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43262e+03    2.39462e+04    1.67505e+04    1.45700e+03   -4.33103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13858e+03    1.40954e+05    4.74361e+05   -2.77105e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94746e+04   -2.86979e+06    5.65404e+05   -2.30439e+06    8.57516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.07879e+02    3.33979e+01    4.43411e-06


DD  step 80524999  vol min/aver 0.709  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       80525000   161050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54102e+03    2.38668e+04    1.64253e+04    1.43571e+03   -4.31891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16531e+03    1.41126e+05    4.73657e+05   -2.76432e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94960e+04   -2.86915e+06    5.65384e+05   -2.30377e+06    8.57584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.06873e+02    6.98804e+00    4.42840e-06


DD  step 80529999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       80530000   161060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65480e+03    2.39290e+04    1.65439e+04    1.48327e+03   -4.37329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29264e+03    1.41052e+05    4.72448e+05   -2.77036e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96017e+04   -2.86789e+06    5.63623e+05   -2.30427e+06    8.57649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08953e+02   -2.07775e+02    8.32059e+00    4.42845e-06


DD  step 80534999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       80535000   161070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50210e+03    2.36080e+04    1.63940e+04    1.46403e+03   -4.26730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34068e+03    1.41197e+05    4.77349e+05   -2.77038e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94005e+04   -2.87189e+06    5.64136e+05   -2.30776e+06    8.57714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.07779e+02    1.26926e+02    4.51020e-06


DD  step 80539999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       80540000   161080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43099e+03    2.42393e+04    1.67035e+04    1.34979e+03   -4.29658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14342e+03    1.41579e+05    4.74021e+05   -2.77367e+04   -3.53384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94274e+04   -2.87298e+06    5.66205e+05   -2.30678e+06    8.57783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.08273e+02    3.10249e+00    4.55335e-06


DD  step 80544999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       80545000   161090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61429e+03    2.38843e+04    1.65735e+04    1.37035e+03   -4.32835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16851e+03    1.40639e+05    4.70034e+05   -2.77705e+04   -3.52700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94757e+04   -2.87133e+06    5.64831e+05   -2.30650e+06    8.57843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.08780e+02   -4.42315e+01    4.48196e-06


DD  step 80549999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       80550000   161100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55460e+03    2.44527e+04    1.64810e+04    1.46826e+03   -4.28187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31783e+03    1.40620e+05    4.75296e+05   -2.77214e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95693e+04   -2.86881e+06    5.67511e+05   -2.30130e+06    8.57912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11084e+02   -2.08043e+02    1.09303e+02    4.60971e-06


DD  step 80554999  vol min/aver 0.709  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       80555000   161110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42538e+03    2.39379e+04    1.67397e+04    1.50635e+03   -4.36498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29859e+03    1.41084e+05    4.72647e+05   -2.77340e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94375e+04   -2.86908e+06    5.66017e+05   -2.30306e+06    8.57981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08231e+02    6.97750e+01    4.60205e-06


DD  step 80559999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       80560000   161120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67712e+03    2.40094e+04    1.68562e+04    1.44144e+03   -4.43927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21475e+03    1.40906e+05    4.71786e+05   -2.77085e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98035e+04   -2.87007e+06    5.66133e+05   -2.30393e+06    8.58047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.07850e+02   -7.09805e+00    4.51438e-06


DD  step 80564999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       80565000   161130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34240e+03    2.39446e+04    1.64956e+04    1.39042e+03   -4.21453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36160e+03    1.41050e+05    4.69271e+05   -2.76863e+04   -3.52618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96975e+04   -2.87053e+06    5.66445e+05   -2.30408e+06    8.58116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10500e+02   -2.07518e+02   -7.52040e+01    4.53608e-06


DD  step 80569999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       80570000   161140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16866e+03    2.42786e+04    1.64230e+04    1.40948e+03   -4.33193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42738e+03    1.41189e+05    4.70407e+05   -2.77300e+04   -3.52676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93395e+04   -2.87018e+06    5.66557e+05   -2.30362e+06    8.58178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.08171e+02    3.62317e+00    4.47372e-06


DD  step 80574999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       80575000   161150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88694e+03    2.38280e+04    1.64637e+04    1.41407e+03   -4.28469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20104e+03    1.41125e+05    4.72860e+05   -2.77594e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96160e+04   -2.87169e+06    5.66639e+05   -2.30505e+06    8.58249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.08614e+02    5.41005e+01    4.49487e-06


DD  step 80579999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       80580000   161160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25354e+03    2.37474e+04    1.64656e+04    1.38463e+03   -4.31650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32338e+03    1.41384e+05    4.72183e+05   -2.76989e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93710e+04   -2.87178e+06    5.65883e+05   -2.30590e+06    8.58312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.07705e+02    1.46744e+01    4.40123e-06


DD  step 80584999  vol min/aver 0.726  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       80585000   161170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47035e+03    2.35246e+04    1.66160e+04    1.42633e+03   -4.36874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25302e+03    1.41024e+05    4.74670e+05   -2.77623e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94380e+04   -2.87385e+06    5.64074e+05   -2.30978e+06    8.58382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09200e+02   -2.08657e+02    4.68684e+01    4.45695e-06


DD  step 80589999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       80590000   161180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54276e+03    2.40627e+04    1.65402e+04    1.36177e+03   -4.39207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38151e+03    1.40600e+05    4.68592e+05   -2.77049e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94321e+04   -2.87325e+06    5.64322e+05   -2.30892e+06    8.58450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.07795e+02   -1.17971e+02    4.46447e-06


DD  step 80594999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       80595000   161190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64943e+03    2.37038e+04    1.67210e+04    1.40865e+03   -4.26327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26889e+03    1.41331e+05    4.70987e+05   -2.76827e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93166e+04   -2.86887e+06    5.64319e+05   -2.30455e+06    8.58513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.07463e+02   -5.91942e+01    4.52836e-06


DD  step 80599999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       80600000   161200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57043e+03    2.44693e+04    1.63229e+04    1.52050e+03   -4.41652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27758e+03    1.41035e+05    4.73742e+05   -2.77074e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94947e+04   -2.86973e+06    5.66421e+05   -2.30331e+06    8.58582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.07833e+02   -1.09052e+01    4.46749e-06


DD  step 80604999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       80605000   161210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70614e+03    2.38218e+04    1.67020e+04    1.49626e+03   -4.39083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25515e+03    1.41073e+05    4.71947e+05   -2.76869e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93058e+04   -2.86850e+06    5.63258e+05   -2.30524e+06    8.58650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08753e+02   -2.07526e+02   -4.59854e-01    4.43574e-06


DD  step 80609999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       80610000   161220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69627e+03    2.39925e+04    1.67384e+04    1.50364e+03   -4.33752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24027e+03    1.41174e+05    4.72906e+05   -2.77070e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96427e+04   -2.87102e+06    5.64995e+05   -2.30603e+06    8.58716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.07827e+02   -3.00775e+01    4.33092e-06


DD  step 80614999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       80615000   161230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75652e+03    2.39625e+04    1.66668e+04    1.35379e+03   -4.41960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24183e+03    1.40588e+05    4.72287e+05   -2.76980e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.99069e+04   -2.87169e+06    5.65234e+05   -2.30645e+06    8.58780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.07693e+02   -2.39926e+01    4.47327e-06

Writing checkpoint, step 80619250 at Wed Sep 13 22:31:54 2023



DD  step 80619999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       80620000   161240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67111e+03    2.40086e+04    1.67805e+04    1.47268e+03   -4.39647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22369e+03    1.41577e+05    4.74546e+05   -2.77493e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94417e+04   -2.87070e+06    5.66186e+05   -2.30451e+06    8.58850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.08462e+02    9.15648e+01    4.45026e-06


DD  step 80624999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       80625000   161250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59363e+03    2.46237e+04    1.65899e+04    1.51318e+03   -4.28028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24487e+03    1.41402e+05    4.74844e+05   -2.76945e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94649e+04   -2.86867e+06    5.65564e+05   -2.30311e+06    8.58918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.07640e+02    6.64264e+01    4.44443e-06


DD  step 80629999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       80630000   161260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73583e+03    2.39851e+04    1.65984e+04    1.45631e+03   -4.29040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33379e+03    1.41043e+05    4.74588e+05   -2.76622e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94560e+04   -2.86676e+06    5.66943e+05   -2.29982e+06    8.58978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10773e+02   -2.07157e+02    5.01175e+01    4.41030e-06


DD  step 80634999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       80635000   161270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19004e+03    2.39868e+04    1.64866e+04    1.40356e+03   -4.31951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22780e+03    1.41293e+05    4.76607e+05   -2.77396e+04   -3.53497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94506e+04   -2.87239e+06    5.64301e+05   -2.30809e+06    8.59043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.08316e+02    1.16142e+02    4.58385e-06


DD  step 80639999  vol min/aver 0.724  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       80640000   161280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35052e+03    2.40799e+04    1.66708e+04    1.49489e+03   -4.24894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19726e+03    1.40869e+05    4.72255e+05   -2.77462e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93655e+04   -2.87285e+06    5.64293e+05   -2.30855e+06    8.59111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.08414e+02   -3.19116e+01    4.45231e-06


DD  step 80644999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       80645000   161290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37880e+03    2.39176e+04    1.67025e+04    1.34005e+03   -4.32745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25132e+03    1.41345e+05    4.72067e+05   -2.76794e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95653e+04   -2.87090e+06    5.64010e+05   -2.30689e+06    8.59177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.07414e+02   -1.89358e+01    4.46349e-06


DD  step 80649999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       80650000   161300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43996e+03    2.41142e+04    1.65491e+04    1.42790e+03   -4.29505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20280e+03    1.41735e+05    4.68917e+05   -2.76686e+04   -3.52463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95250e+04   -2.86868e+06    5.67200e+05   -2.30148e+06    8.59240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10914e+02   -2.07252e+02   -7.99140e+01    4.45989e-06


DD  step 80654999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       80655000   161310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56806e+03    2.40704e+04    1.65732e+04    1.44184e+03   -4.24554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38079e+03    1.40972e+05    4.72006e+05   -2.77074e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96585e+04   -2.87033e+06    5.67434e+05   -2.30289e+06    8.59311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11042e+02   -2.07832e+02   -4.28574e-01    4.45695e-06


DD  step 80659999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       80660000   161320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34148e+03    2.42112e+04    1.65147e+04    1.36372e+03   -4.31709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47137e+03    1.40460e+05    4.74968e+05   -2.77444e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96508e+04   -2.87080e+06    5.64416e+05   -2.30638e+06    8.59379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.08388e+02    1.20261e+02    4.53699e-06


DD  step 80664999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       80665000   161330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68146e+03    2.37837e+04    1.64783e+04    1.45085e+03   -4.28902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09507e+03    1.40783e+05    4.74930e+05   -2.77714e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92242e+04   -2.87380e+06    5.66504e+05   -2.30729e+06    8.59442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.08794e+02    2.71450e+01    4.50849e-06


DD  step 80669999  vol min/aver 0.721  load imb.: force  4.5%  pme mesh/force 0.568
           Step           Time
       80670000   161340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61387e+03    2.34210e+04    1.65202e+04    1.39011e+03   -4.11454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24477e+03    1.41460e+05    4.71653e+05   -2.76993e+04   -3.52671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94197e+04   -2.86880e+06    5.64071e+05   -2.30473e+06    8.59513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09199e+02   -2.07711e+02   -2.18167e+01    4.45394e-06


DD  step 80674999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       80675000   161350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56060e+03    2.41396e+04    1.64313e+04    1.41730e+03   -4.31065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20622e+03    1.40748e+05    4.74180e+05   -2.77092e+04   -3.53142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.87117e+06    5.64498e+05   -2.30667e+06    8.59581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.07860e+02    4.99301e+01    4.35029e-06


DD  step 80679999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       80680000   161360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43726e+03    2.36902e+04    1.66115e+04    1.32204e+03   -4.40874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34984e+03    1.41034e+05    4.74499e+05   -2.77535e+04   -3.53266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95427e+04   -2.87234e+06    5.64027e+05   -2.30831e+06    8.59646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.08524e+02    2.68890e+01    4.44569e-06


DD  step 80684999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       80685000   161370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52380e+03    2.40035e+04    1.66220e+04    1.56461e+03   -4.32129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34720e+03    1.41014e+05    4.71921e+05   -2.76576e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93452e+04   -2.87128e+06    5.69038e+05   -2.30224e+06    8.59713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11921e+02   -2.07087e+02   -3.17444e+01    4.52637e-06


DD  step 80689999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       80690000   161380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53819e+03    2.40356e+04    1.65094e+04    1.44306e+03   -4.19819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21332e+03    1.41090e+05    4.69774e+05   -2.76632e+04   -3.52203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96208e+04   -2.86567e+06    5.67990e+05   -2.29768e+06    8.59777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11347e+02   -2.07171e+02   -2.64586e+01    4.57689e-06


DD  step 80694999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       80695000   161390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44595e+03    2.41031e+04    1.64737e+04    1.41335e+03   -4.41510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24871e+03    1.40913e+05    4.74291e+05   -2.76648e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95511e+04   -2.87014e+06    5.65906e+05   -2.30424e+06    8.59852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.07195e+02    2.43526e+01    4.56099e-06


DD  step 80699999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       80700000   161400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44814e+03    2.39083e+04    1.63197e+04    1.43618e+03   -4.28652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33155e+03    1.41099e+05    4.76334e+05   -2.77802e+04   -3.53522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93333e+04   -2.87308e+06    5.66017e+05   -2.30706e+06    8.59913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08926e+02    1.62875e+02    4.60562e-06


DD  step 80704999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       80705000   161410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62870e+03    2.41902e+04    1.65814e+04    1.39805e+03   -4.31635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28080e+03    1.40402e+05    4.74128e+05   -2.77435e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95241e+04   -2.87020e+06    5.66039e+05   -2.30416e+06    8.59982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.08374e+02    4.10845e+01    4.54905e-06


DD  step 80709999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       80710000   161420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70036e+03    2.41304e+04    1.64939e+04    1.41662e+03   -4.25635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23642e+03    1.40715e+05    4.74518e+05   -2.77372e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94273e+04   -2.86910e+06    5.68141e+05   -2.30096e+06    8.60048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11429e+02   -2.08280e+02    5.13639e+01    4.47730e-06


DD  step 80714999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       80715000   161430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64848e+03    2.37461e+04    1.65468e+04    1.34491e+03   -4.26808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32979e+03    1.40939e+05    4.73557e+05   -2.77197e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91084e+04   -2.87448e+06    5.67569e+05   -2.30691e+06    8.60113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11116e+02   -2.08017e+02    3.28762e+01    4.36591e-06


DD  step 80719999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       80720000   161440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50704e+03    2.36386e+04    1.63651e+04    1.41407e+03   -4.14084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36726e+03    1.41183e+05    4.70379e+05   -2.76941e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.86974e+06    5.66270e+05   -2.30347e+06    8.60177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.07633e+02   -1.83368e+01    4.61614e-06


DD  step 80724999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       80725000   161450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48218e+03    2.38210e+04    1.65317e+04    1.42056e+03   -4.28481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23215e+03    1.40703e+05    4.70334e+05   -2.77495e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94829e+04   -2.87085e+06    5.65040e+05   -2.30581e+06    8.60244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.08464e+02   -3.88227e+01    4.53630e-06


DD  step 80729999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       80730000   161460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31209e+03    2.39582e+04    1.63989e+04    1.48858e+03   -4.37883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34049e+03    1.40925e+05    4.69334e+05   -2.76779e+04   -3.52573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94970e+04   -2.87053e+06    5.64942e+05   -2.30559e+06    8.60313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.07391e+02   -6.92944e+01    4.53051e-06


DD  step 80734999  vol min/aver 0.722  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       80735000   161470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43931e+03    2.41133e+04    1.64049e+04    1.37931e+03   -4.42629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20558e+03    1.40517e+05    4.74628e+05   -2.77010e+04   -3.53240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93400e+04   -2.87250e+06    5.66857e+05   -2.30565e+06    8.60378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10726e+02   -2.07737e+02    3.56292e+01    4.40075e-06


DD  step 80739999  vol min/aver 0.727  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       80740000   161480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49350e+03    2.38942e+04    1.65681e+04    1.35508e+03   -4.38389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26116e+03    1.41210e+05    4.69183e+05   -2.76993e+04   -3.52352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94547e+04   -2.86818e+06    5.68127e+05   -2.30005e+06    8.60439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.07712e+02   -8.25544e+01    4.41290e-06


DD  step 80744999  vol min/aver 0.709  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       80745000   161490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48507e+03    2.38616e+04    1.64307e+04    1.50279e+03   -4.27619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27302e+03    1.40624e+05    4.72843e+05   -2.77330e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93957e+04   -2.87208e+06    5.66066e+05   -2.30601e+06    8.60511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.08217e+02   -3.11494e+00    4.31030e-06

Writing checkpoint, step 80749250 at Wed Sep 13 22:46:54 2023



DD  step 80749999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       80750000   161500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71054e+03    2.35945e+04    1.64204e+04    1.32818e+03   -4.35609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31857e+03    1.40896e+05    4.73296e+05   -2.76689e+04   -3.53511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92794e+04   -2.87629e+06    5.65761e+05   -2.31053e+06    8.60576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.07256e+02   -6.71309e+01    4.46038e-06


DD  step 80754999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       80755000   161510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47717e+03    2.37026e+04    1.65939e+04    1.41721e+03   -4.28532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27778e+03    1.41066e+05    4.78588e+05   -2.77379e+04   -3.53856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92979e+04   -2.87416e+06    5.65645e+05   -2.30852e+06    8.60643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.08290e+02    1.42606e+02    4.51008e-06


DD  step 80759999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       80760000   161520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31073e+03    2.39785e+04    1.66453e+04    1.40269e+03   -4.39147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35413e+03    1.41299e+05    4.72092e+05   -2.77374e+04   -3.52553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93283e+04   -2.86725e+06    5.65500e+05   -2.30175e+06    8.60707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.08283e+02    4.75769e+01    4.37952e-06


DD  step 80764999  vol min/aver 0.738  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       80765000   161530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55135e+03    2.37307e+04    1.63769e+04    1.43494e+03   -4.18395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32023e+03    1.40920e+05    4.74150e+05   -2.77290e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96812e+04   -2.87139e+06    5.65544e+05   -2.30585e+06    8.60775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.08156e+02    1.98832e+01    4.50625e-06


DD  step 80769999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       80770000   161540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59616e+03    2.37981e+04    1.66453e+04    1.49569e+03   -4.30853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27892e+03    1.40873e+05    4.70735e+05   -2.76881e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91364e+04   -2.87074e+06    5.64049e+05   -2.30669e+06    8.60842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09186e+02   -2.07543e+02   -7.17681e+01    4.46016e-06


DD  step 80774999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       80775000   161550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56220e+03    2.43343e+04    1.64762e+04    1.43940e+03   -4.39207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12386e+03    1.41180e+05    4.73969e+05   -2.76752e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94336e+04   -2.86825e+06    5.67552e+05   -2.30070e+06    8.60910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11107e+02   -2.07350e+02    3.54221e+01    4.51220e-06


DD  step 80779999  vol min/aver 0.736  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       80780000   161560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36888e+03    2.42007e+04    1.65051e+04    1.43559e+03   -4.43092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29236e+03    1.41792e+05    4.75325e+05   -2.77141e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95582e+04   -2.87073e+06    5.63245e+05   -2.30749e+06    8.60981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08745e+02   -2.07934e+02    6.27003e+01    4.48744e-06


DD  step 80784999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       80785000   161570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39593e+03    2.42291e+04    1.65217e+04    1.40266e+03   -4.35399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33056e+03    1.41164e+05    4.71995e+05   -2.76798e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94794e+04   -2.87078e+06    5.66348e+05   -2.30443e+06    8.61042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.07420e+02    1.69657e+01    4.46855e-06


DD  step 80789999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       80790000   161580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58519e+03    2.43155e+04    1.64798e+04    1.37668e+03   -4.22056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31144e+03    1.40817e+05    4.71021e+05   -2.76412e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96958e+04   -2.86821e+06    5.66564e+05   -2.30165e+06    8.61107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.06843e+02   -2.35885e+01    4.42127e-06


DD  step 80794999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       80795000   161590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39027e+03    2.37775e+04    1.64206e+04    1.44671e+03   -4.29572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32053e+03    1.41516e+05    4.72976e+05   -2.77372e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92728e+04   -2.87163e+06    5.65934e+05   -2.30569e+06    8.61179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.08279e+02    1.31597e+01    4.41013e-06


DD  step 80799999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       80800000   161600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67029e+03    2.40312e+04    1.65433e+04    1.42597e+03   -4.20354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34458e+03    1.40936e+05    4.70139e+05   -2.77215e+04   -3.52624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93341e+04   -2.86974e+06    5.67085e+05   -2.30266e+06    8.61242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10850e+02   -2.08045e+02   -2.95524e+01    4.46768e-06


DD  step 80804999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       80805000   161610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38571e+03    2.38229e+04    1.64820e+04    1.42681e+03   -4.17574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26936e+03    1.41387e+05    4.72552e+05   -2.77297e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93730e+04   -2.87233e+06    5.64258e+05   -2.30807e+06    8.61311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.08168e+02   -5.90357e+01    4.41456e-06


DD  step 80809999  vol min/aver 0.713  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       80810000   161620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55008e+03    2.36342e+04    1.64784e+04    1.43950e+03   -4.20788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23634e+03    1.41427e+05    4.70250e+05   -2.76831e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95056e+04   -2.87221e+06    5.66111e+05   -2.30610e+06    8.61380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.07469e+02   -9.82807e+01    4.47160e-06


DD  step 80814999  vol min/aver 0.730  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       80815000   161630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46216e+03    2.42144e+04    1.63878e+04    1.39590e+03   -4.20475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28526e+03    1.41023e+05    4.72524e+05   -2.77421e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93469e+04   -2.87271e+06    5.64227e+05   -2.30848e+06    8.61448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.08353e+02   -1.96144e+01    4.49229e-06


DD  step 80819999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       80820000   161640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37977e+03    2.40796e+04    1.65082e+04    1.42784e+03   -4.32687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37707e+03    1.41537e+05    4.72000e+05   -2.77241e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95582e+04   -2.86993e+06    5.64415e+05   -2.30551e+06    8.61513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.08084e+02    3.33556e+01    4.56339e-06


DD  step 80824999  vol min/aver 0.728  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       80825000   161650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76863e+03    2.40465e+04    1.65901e+04    1.39960e+03   -4.29149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33022e+03    1.40933e+05    4.72534e+05   -2.77040e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94302e+04   -2.86848e+06    5.66379e+05   -2.30210e+06    8.61577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.07782e+02   -2.79785e+00    4.50355e-06


DD  step 80829999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       80830000   161660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60183e+03    2.41521e+04    1.63254e+04    1.48232e+03   -4.23437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23121e+03    1.40938e+05    4.72977e+05   -2.77271e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92962e+04   -2.87145e+06    5.64438e+05   -2.30701e+06    8.61644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.08129e+02   -6.72005e+00    4.53184e-06


DD  step 80834999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       80835000   161670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44126e+03    2.39922e+04    1.63923e+04    1.37576e+03   -4.21814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32200e+03    1.41581e+05    4.72361e+05   -2.76980e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95202e+04   -2.87064e+06    5.66356e+05   -2.30428e+06    8.61706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.07692e+02    4.01665e+01    4.53782e-06


DD  step 80839999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       80840000   161680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53924e+03    2.40433e+04    1.63936e+04    1.42412e+03   -4.29088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31784e+03    1.40473e+05    4.75014e+05   -2.77541e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92178e+04   -2.87140e+06    5.68123e+05   -2.30327e+06    8.61776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11419e+02   -2.08533e+02    6.43984e+01    4.48141e-06


DD  step 80844999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       80845000   161690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67266e+03    2.37684e+04    1.64982e+04    1.48024e+03   -4.38499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24994e+03    1.41099e+05    4.73235e+05   -2.77128e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93846e+04   -2.87196e+06    5.65194e+05   -2.30677e+06    8.61840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.07913e+02    6.80826e+00    4.49176e-06


DD  step 80849999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       80850000   161700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41935e+03    2.42025e+04    1.64546e+04    1.39338e+03   -4.33611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37888e+03    1.41246e+05    4.69530e+05   -2.76835e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94574e+04   -2.87104e+06    5.64366e+05   -2.30667e+06    8.61910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09360e+02   -2.07475e+02   -1.45759e+02    4.45788e-06


DD  step 80854999  vol min/aver 0.705  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       80855000   161710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40928e+03    2.39591e+04    1.65512e+04    1.41042e+03   -4.27835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26606e+03    1.40763e+05    4.73088e+05   -2.76907e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98072e+04   -2.87097e+06    5.63716e+05   -2.30726e+06    8.61976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09004e+02   -2.07582e+02    1.33603e+01    4.52099e-06


DD  step 80859999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       80860000   161720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66916e+03    2.35045e+04    1.64207e+04    1.48944e+03   -4.10086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26169e+03    1.40997e+05    4.71426e+05   -2.77047e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95491e+04   -2.87031e+06    5.64878e+05   -2.30543e+06    8.62040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.07793e+02   -1.11409e+01    4.41387e-06


DD  step 80864999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       80865000   161730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65027e+03    2.39161e+04    1.66918e+04    1.48658e+03   -4.32010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12606e+03    1.41067e+05    4.73339e+05   -2.77062e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94820e+04   -2.86940e+06    5.64467e+05   -2.30493e+06    8.62109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09415e+02   -2.07814e+02   -3.82611e+00    4.38885e-06


DD  step 80869999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       80870000   161740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28182e+03    2.39942e+04    1.63808e+04    1.40700e+03   -4.26742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26611e+03    1.41557e+05    4.71656e+05   -2.76503e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95944e+04   -2.87055e+06    5.65403e+05   -2.30515e+06    8.62173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.06978e+02   -6.33091e+01    4.57235e-06


DD  step 80874999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       80875000   161750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72399e+03    2.36390e+04    1.66372e+04    1.40777e+03   -4.27272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27883e+03    1.41353e+05    4.71838e+05   -2.77117e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94898e+04   -2.87426e+06    5.63979e+05   -2.31028e+06    8.62241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.07898e+02   -4.23264e+01    4.55133e-06

Writing checkpoint, step 80879000 at Wed Sep 13 23:01:54 2023



DD  step 80879999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       80880000   161760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44925e+03    2.34905e+04    1.68804e+04    1.43130e+03   -4.35719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22314e+03    1.41480e+05    4.71763e+05   -2.76906e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94053e+04   -2.87394e+06    5.65319e+05   -2.30862e+06    8.62302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.07581e+02   -6.85392e+01    4.50348e-06


DD  step 80884999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       80885000   161770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69510e+03    2.35575e+04    1.66071e+04    1.44484e+03   -4.18828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24216e+03    1.41155e+05    4.74849e+05   -2.76900e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.87245e+06    5.66683e+05   -2.30577e+06    8.62370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.07572e+02    8.57683e+00    4.46989e-06


DD  step 80889999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       80890000   161780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42360e+03    2.35364e+04    1.64046e+04    1.38057e+03   -4.35338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24136e+03    1.41497e+05    4.72902e+05   -2.76976e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91854e+04   -2.87365e+06    5.63079e+05   -2.31057e+06    8.62436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08655e+02   -2.07686e+02   -4.27831e+01    4.32158e-06


DD  step 80894999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       80895000   161790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82038e+03    2.47168e+04    1.64250e+04    1.41259e+03   -4.28461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25853e+03    1.40876e+05    4.71483e+05   -2.77155e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96473e+04   -2.87051e+06    5.67760e+05   -2.30275e+06    8.62510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.07954e+02   -3.80225e+01    4.41910e-06


DD  step 80899999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       80900000   161800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44747e+03    2.39749e+04    1.66203e+04    1.37315e+03   -4.31529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26728e+03    1.41365e+05    4.76801e+05   -2.77068e+04   -3.53520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98505e+04   -2.87152e+06    5.67732e+05   -2.30379e+06    8.62569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11205e+02   -2.07824e+02    1.21229e+02    4.63759e-06


DD  step 80904999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       80905000   161810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59732e+03    2.37304e+04    1.67781e+04    1.42612e+03   -4.19703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28431e+03    1.41336e+05    4.71446e+05   -2.77085e+04   -3.52613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97060e+04   -2.86773e+06    5.64759e+05   -2.30297e+06    8.62640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.07849e+02   -1.06713e+01    4.44516e-06


DD  step 80909999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       80910000   161820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55358e+03    2.36786e+04    1.66239e+04    1.47450e+03   -4.42141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23373e+03    1.40887e+05    4.69950e+05   -2.77467e+04   -3.52566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94344e+04   -2.87000e+06    5.65409e+05   -2.30459e+06    8.62701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.08423e+02   -5.15880e+01    4.52980e-06


DD  step 80914999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       80915000   161830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63242e+03    2.40293e+04    1.65787e+04    1.37626e+03   -4.31753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22625e+03    1.41128e+05    4.71792e+05   -2.77311e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96333e+04   -2.86933e+06    5.66102e+05   -2.30323e+06    8.62770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.08188e+02    9.61523e+00    4.59021e-06


DD  step 80919999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       80920000   161840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62180e+03    2.38981e+04    1.67470e+04    1.47112e+03   -4.28509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36504e+03    1.41016e+05    4.73271e+05   -2.77688e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95604e+04   -2.87158e+06    5.65989e+05   -2.30559e+06    8.62839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.08754e+02    4.37045e+01    4.52127e-06


DD  step 80924999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       80925000   161850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43768e+03    2.39744e+04    1.65875e+04    1.47389e+03   -4.15636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40191e+03    1.40932e+05    4.71619e+05   -2.77778e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93306e+04   -2.87075e+06    5.66874e+05   -2.30387e+06    8.62909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10735e+02   -2.08890e+02    7.59846e+00    4.61066e-06


DD  step 80929999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       80930000   161860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37381e+03    2.36724e+04    1.68702e+04    1.38880e+03   -4.31213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34907e+03    1.42006e+05    4.73104e+05   -2.77185e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95331e+04   -2.87139e+06    5.64924e+05   -2.30647e+06    8.62973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.07999e+02   -3.19081e+00    4.53603e-06


DD  step 80934999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       80935000   161870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58274e+03    2.35312e+04    1.63691e+04    1.41267e+03   -4.16243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29641e+03    1.41377e+05    4.73024e+05   -2.77324e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93991e+04   -2.87195e+06    5.63713e+05   -2.30824e+06    8.63039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09002e+02   -2.08207e+02    8.33385e+00    4.44612e-06


DD  step 80939999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       80940000   161880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49209e+03    2.41294e+04    1.64515e+04    1.44653e+03   -4.16978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13592e+03    1.41333e+05    4.74195e+05   -2.77142e+04   -3.53462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96908e+04   -2.87363e+06    5.67384e+05   -2.30625e+06    8.63109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11014e+02   -2.07936e+02    1.06685e+01    4.34323e-06


DD  step 80944999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       80945000   161890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59850e+03    2.42391e+04    1.65876e+04    1.38411e+03   -4.20345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22780e+03    1.40690e+05    4.71729e+05   -2.77417e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93954e+04   -2.87105e+06    5.64836e+05   -2.30622e+06    8.63180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.08347e+02   -4.38722e+01    4.39552e-06


DD  step 80949999  vol min/aver 0.713  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       80950000   161900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56484e+03    2.41833e+04    1.65619e+04    1.43472e+03   -4.23800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33890e+03    1.40851e+05    4.75898e+05   -2.77518e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94490e+04   -2.87187e+06    5.67344e+05   -2.30452e+06    8.63242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10992e+02   -2.08499e+02    9.92850e+01    4.39535e-06


DD  step 80954999  vol min/aver 0.675  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       80955000   161910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36802e+03    2.34987e+04    1.66125e+04    1.44347e+03   -4.17434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37670e+03    1.41803e+05    4.75165e+05   -2.77599e+04   -3.53575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95148e+04   -2.87391e+06    5.63704e+05   -2.31020e+06    8.63307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08997e+02   -2.08620e+02    3.61610e+01    4.46813e-06


DD  step 80959999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       80960000   161920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48778e+03    2.36589e+04    1.64270e+04    1.46507e+03   -4.25449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31855e+03    1.40649e+05    4.73637e+05   -2.76952e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95713e+04   -2.87299e+06    5.63146e+05   -2.30985e+06    8.63375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08691e+02   -2.07650e+02   -2.36718e+01    4.32099e-06


DD  step 80964999  vol min/aver 0.706  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       80965000   161930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26712e+03    2.35159e+04    1.67492e+04    1.47046e+03   -4.35918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23573e+03    1.40965e+05    4.71271e+05   -2.77629e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95969e+04   -2.87249e+06    5.62173e+05   -2.31031e+06    8.63442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08158e+02   -2.08665e+02   -2.94919e+01    4.45099e-06


DD  step 80969999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       80970000   161940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45863e+03    2.35934e+04    1.63477e+04    1.45009e+03   -4.13748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19961e+03    1.41430e+05    4.71332e+05   -2.76848e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95737e+04   -2.87207e+06    5.61981e+05   -2.31009e+06    8.63511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08053e+02   -2.07495e+02   -9.65052e+01    4.35469e-06


DD  step 80974999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       80975000   161950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56656e+03    2.35173e+04    1.63210e+04    1.35104e+03   -4.28301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28117e+03    1.41121e+05    4.75446e+05   -2.77503e+04   -3.53449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94079e+04   -2.87352e+06    5.66778e+05   -2.30674e+06    8.63574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.08476e+02    7.93732e+01    4.47078e-06


DD  step 80979999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       80980000   161960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50894e+03    2.37631e+04    1.64691e+04    1.39792e+03   -4.21737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32423e+03    1.41037e+05    4.75176e+05   -2.77404e+04   -3.53383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93493e+04   -2.87276e+06    5.63833e+05   -2.30893e+06    8.63645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09068e+02   -2.08327e+02    3.97729e+01    4.39282e-06


DD  step 80984999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       80985000   161970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58982e+03    2.37384e+04    1.66792e+04    1.44346e+03   -4.24117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22426e+03    1.41339e+05    4.73516e+05   -2.77114e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93116e+04   -2.87319e+06    5.62787e+05   -2.31040e+06    8.63712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08494e+02   -2.07892e+02   -1.04825e+01    4.41618e-06


DD  step 80989999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       80990000   161980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35305e+03    2.43159e+04    1.64750e+04    1.43386e+03   -4.30541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38070e+03    1.41267e+05    4.72432e+05   -2.77170e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95218e+04   -2.86690e+06    5.67792e+05   -2.29911e+06    8.63776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11238e+02   -2.07976e+02    3.11121e+01    4.56802e-06


DD  step 80994999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       80995000   161990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36746e+03    2.37751e+04    1.66681e+04    1.49619e+03   -4.46815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30027e+03    1.40909e+05    4.72218e+05   -2.77182e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95533e+04   -2.87178e+06    5.67022e+05   -2.30476e+06    8.63842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.07994e+02   -3.42523e+00    4.39986e-06


DD  step 80999999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       81000000   162000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21204e+03    2.40554e+04    1.65520e+04    1.50734e+03   -4.22209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33679e+03    1.41225e+05    4.72437e+05   -2.76653e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94920e+04   -2.87095e+06    5.65129e+05   -2.30582e+06    8.63912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.07203e+02   -1.15878e+01    4.44307e-06


DD  step 81004999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       81005000   162010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50495e+03    2.39381e+04    1.66363e+04    1.42782e+03   -4.22963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29145e+03    1.41038e+05    4.73897e+05   -2.77224e+04   -3.53368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93181e+04   -2.87359e+06    5.66072e+05   -2.30751e+06    8.63980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.08058e+02   -2.22666e+01    4.52917e-06

Writing checkpoint, step 81008600 at Wed Sep 13 23:16:54 2023



DD  step 81009999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       81010000   162020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39214e+03    2.41078e+04    1.65891e+04    1.36990e+03   -4.29343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26250e+03    1.40153e+05    4.74928e+05   -2.77268e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94079e+04   -2.87322e+06    5.65239e+05   -2.30798e+06    8.64041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.08124e+02    3.03847e+01    4.48972e-06


DD  step 81014999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       81015000   162030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66124e+03    2.40821e+04    1.68019e+04    1.55136e+03   -4.20092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45678e+03    1.40646e+05    4.72584e+05   -2.76908e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95937e+04   -2.86910e+06    5.67062e+05   -2.30204e+06    8.64105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.07584e+02    5.46202e+00    4.42904e-06


DD  step 81019999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       81020000   162040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37871e+03    2.39205e+04    1.67054e+04    1.32083e+03   -4.31841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33793e+03    1.40563e+05    4.72996e+05   -2.77458e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96288e+04   -2.87134e+06    5.64836e+05   -2.30650e+06    8.64171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.08409e+02    9.19002e+00    4.41781e-06


DD  step 81024999  vol min/aver 0.644  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       81025000   162050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54630e+03    2.43081e+04    1.66274e+04    1.37693e+03   -4.28936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20066e+03    1.41183e+05    4.70539e+05   -2.77209e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87133e+06    5.66592e+05   -2.30474e+06    8.64239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.08035e+02   -4.82491e+01    4.47926e-06


DD  step 81029999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       81030000   162060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64100e+03    2.36661e+04    1.65472e+04    1.45475e+03   -4.21132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34066e+03    1.40667e+05    4.74778e+05   -2.77095e+04   -3.53456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94527e+04   -2.87393e+06    5.65219e+05   -2.30872e+06    8.64305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.07865e+02    6.68069e+00    4.42643e-06


DD  step 81034999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       81035000   162070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25156e+03    2.35422e+04    1.66257e+04    1.51798e+03   -4.04239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25670e+03    1.41178e+05    4.73717e+05   -2.77283e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92973e+04   -2.87248e+06    5.64721e+05   -2.30776e+06    8.64369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.08146e+02    1.28365e+01    4.57494e-06


DD  step 81039999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       81040000   162080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43561e+03    2.42253e+04    1.67642e+04    1.45172e+03   -4.32727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19924e+03    1.40662e+05    4.73332e+05   -2.76980e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94390e+04   -2.86658e+06    5.66458e+05   -2.30012e+06    8.64437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.07693e+02    3.41742e+01    4.43594e-06


DD  step 81044999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       81045000   162090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73930e+03    2.40712e+04    1.66245e+04    1.41987e+03   -4.35609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25646e+03    1.40792e+05    4.72119e+05   -2.76532e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98685e+04   -2.86799e+06    5.65112e+05   -2.30288e+06    8.64508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.07021e+02   -2.08684e+01    4.63758e-06


DD  step 81049999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       81050000   162100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44804e+03    2.38796e+04    1.66213e+04    1.37982e+03   -4.26909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45469e+03    1.41312e+05    4.71705e+05   -2.76678e+04   -3.52464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94181e+04   -2.86635e+06    5.64963e+05   -2.30139e+06    8.64574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.07240e+02    2.78368e+01    4.46883e-06


DD  step 81054999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       81055000   162110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25743e+03    2.41887e+04    1.66475e+04    1.43067e+03   -4.11090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27697e+03    1.40914e+05    4.72961e+05   -2.77640e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96075e+04   -2.87159e+06    5.66283e+05   -2.30531e+06    8.64642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.08682e+02    3.69509e+01    4.43314e-06


DD  step 81059999  vol min/aver 0.634  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       81060000   162120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64629e+03    2.35038e+04    1.67828e+04    1.41667e+03   -4.32993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16943e+03    1.41393e+05    4.71461e+05   -2.77260e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95564e+04   -2.87048e+06    5.66962e+05   -2.30351e+06    8.64704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.08111e+02   -9.09140e+00    4.57516e-06


DD  step 81064999  vol min/aver 0.657  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       81065000   162130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35984e+03    2.38390e+04    1.66505e+04    1.37770e+03   -4.16609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30894e+03    1.41286e+05    4.72207e+05   -2.76776e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97226e+04   -2.87153e+06    5.66582e+05   -2.30495e+06    8.64778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.07386e+02   -1.34944e+01    4.36719e-06


DD  step 81069999  vol min/aver 0.639  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       81070000   162140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52053e+03    2.41225e+04    1.65577e+04    1.44584e+03   -4.34150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19084e+03    1.41091e+05    4.70413e+05   -2.77128e+04   -3.52628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96884e+04   -2.86930e+06    5.64410e+05   -2.30489e+06    8.64842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.07913e+02   -3.87864e+01    4.50691e-06


DD  step 81074999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.563
           Step           Time
       81075000   162150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48441e+03    2.35562e+04    1.66853e+04    1.52349e+03   -4.29134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24929e+03    1.41137e+05    4.70867e+05   -2.77249e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93583e+04   -2.87227e+06    5.65919e+05   -2.30635e+06    8.64903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.08095e+02   -5.13950e+01    4.75018e-06


DD  step 81079999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       81080000   162160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92218e+03    2.38163e+04    1.67105e+04    1.38761e+03   -4.30804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11740e+03    1.40959e+05    4.70404e+05   -2.76667e+04   -3.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96943e+04   -2.86823e+06    5.66061e+05   -2.30217e+06    8.64969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.07224e+02   -1.07420e+02    4.51399e-06


DD  step 81084999  vol min/aver 0.651  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       81085000   162170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29082e+03    2.38385e+04    1.65938e+04    1.42683e+03   -4.34413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36403e+03    1.41346e+05    4.73341e+05   -2.77098e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96004e+04   -2.87192e+06    5.64680e+05   -2.30723e+06    8.65038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.07869e+02    3.63163e+01    4.46713e-06


DD  step 81089999  vol min/aver 0.653  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       81090000   162180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50914e+03    2.38526e+04    1.65593e+04    1.44972e+03   -4.21254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29381e+03    1.41855e+05    4.72512e+05   -2.76786e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96383e+04   -2.86830e+06    5.64472e+05   -2.30383e+06    8.65108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.07401e+02    1.17623e+01    4.44107e-06


DD  step 81094999  vol min/aver 0.644  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       81095000   162190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50611e+03    2.35714e+04    1.66244e+04    1.29672e+03   -4.31840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35517e+03    1.41102e+05    4.74293e+05   -2.77272e+04   -3.53493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97137e+04   -2.87451e+06    5.65827e+05   -2.30869e+06    8.65174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.08129e+02    4.41851e+01    4.52398e-06


DD  step 81099999  vol min/aver 0.622  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       81100000   162200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45291e+03    2.38637e+04    1.65395e+04    1.49698e+03   -4.37453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33362e+03    1.41436e+05    4.69800e+05   -2.77457e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95853e+04   -2.86875e+06    5.64117e+05   -2.30463e+06    8.65244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09223e+02   -2.08408e+02   -1.98293e+01    4.48032e-06


DD  step 81104999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       81105000   162210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45683e+03    2.38460e+04    1.65754e+04    1.53939e+03   -4.25079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29870e+03    1.41513e+05    4.72862e+05   -2.77531e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95992e+04   -2.87175e+06    5.65454e+05   -2.30629e+06    8.65309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.08519e+02    1.10061e+01    4.54130e-06


DD  step 81109999  vol min/aver 0.657  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       81110000   162220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55973e+03    2.40105e+04    1.65559e+04    1.36514e+03   -4.29781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28881e+03    1.41331e+05    4.71991e+05   -2.77128e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95613e+04   -2.87291e+06    5.65975e+05   -2.30693e+06    8.65379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.07914e+02   -3.26454e+01    4.38573e-06


DD  step 81114999  vol min/aver 0.644  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       81115000   162230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27500e+03    2.35668e+04    1.64684e+04    1.40863e+03   -4.26052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32179e+03    1.41533e+05    4.78410e+05   -2.77796e+04   -3.54066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94749e+04   -2.87624e+06    5.64414e+05   -2.31183e+06    8.65439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.08916e+02    1.41677e+02    4.56548e-06


DD  step 81119999  vol min/aver 0.651  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       81120000   162240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22759e+03    2.36815e+04    1.67720e+04    1.40420e+03   -4.42053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43006e+03    1.41907e+05    4.74507e+05   -2.77336e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96229e+04   -2.87132e+06    5.66157e+05   -2.30517e+06    8.65508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.08225e+02    6.65194e+01    4.53042e-06


DD  step 81124999  vol min/aver 0.642  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       81125000   162250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42250e+03    2.40662e+04    1.65841e+04    1.46909e+03   -4.32530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28817e+03    1.41856e+05    4.71954e+05   -2.76719e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96271e+04   -2.86834e+06    5.67126e+05   -2.30121e+06    8.65577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.07301e+02    1.72397e+01    4.40857e-06


DD  step 81129999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       81130000   162260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39767e+03    2.38914e+04    1.65562e+04    1.48631e+03   -4.23669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28291e+03    1.41420e+05    4.73802e+05   -2.77571e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93133e+04   -2.87317e+06    5.65676e+05   -2.30749e+06    8.65642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.08578e+02    3.77086e+01    4.42107e-06


DD  step 81134999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       81135000   162270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51102e+03    2.40140e+04    1.64691e+04    1.44065e+03   -4.23428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25873e+03    1.40937e+05    4.71470e+05   -2.76927e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94291e+04   -2.87125e+06    5.66352e+05   -2.30490e+06    8.65710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.07613e+02   -9.95287e+00    4.44496e-06

Writing checkpoint, step 81138200 at Wed Sep 13 23:31:54 2023



DD  step 81139999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       81140000   162280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60700e+03    2.38159e+04    1.64605e+04    1.49396e+03   -4.30488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19377e+03    1.41065e+05    4.73946e+05   -2.77140e+04   -3.53315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91816e+04   -2.87341e+06    5.64222e+05   -2.30919e+06    8.65772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.07932e+02   -1.07273e+01    4.27505e-06


DD  step 81144999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       81145000   162290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33184e+03    2.44242e+04    1.66089e+04    1.40747e+03   -4.28312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32133e+03    1.41232e+05    4.75183e+05   -2.77626e+04   -3.53388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93200e+04   -2.87210e+06    5.69512e+05   -2.30259e+06    8.65841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12181e+02   -2.08660e+02    1.09660e+02    4.36956e-06


DD  step 81149999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       81150000   162300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49758e+03    2.38435e+04    1.64534e+04    1.46238e+03   -4.20071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27295e+03    1.41466e+05    4.73165e+05   -2.77084e+04   -3.53340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95522e+04   -2.87360e+06    5.66310e+05   -2.30729e+06    8.65911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.07849e+02   -3.10901e+01    4.45588e-06


DD  step 81154999  vol min/aver 0.651  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       81155000   162310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54369e+03    2.37582e+04    1.65379e+04    1.38259e+03   -4.16759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26983e+03    1.41383e+05    4.73111e+05   -2.77071e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92774e+04   -2.86995e+06    5.64269e+05   -2.30568e+06    8.65980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.07829e+02   -1.89859e+01    4.42423e-06


DD  step 81159999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       81160000   162320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51628e+03    2.36555e+04    1.65945e+04    1.57933e+03   -4.40542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17116e+03    1.41636e+05    4.72706e+05   -2.77007e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96300e+04   -2.87307e+06    5.64123e+05   -2.30895e+06    8.66046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.07732e+02   -1.79636e+01    4.33396e-06


DD  step 81164999  vol min/aver 0.646  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       81165000   162330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51399e+03    2.34937e+04    1.63824e+04    1.46549e+03   -4.28130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26063e+03    1.41277e+05    4.74404e+05   -2.77223e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93896e+04   -2.87185e+06    5.65811e+05   -2.30604e+06    8.66110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.08056e+02   -1.42155e+00    4.35452e-06


DD  step 81169999  vol min/aver 0.655  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       81170000   162340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40146e+03    2.41908e+04    1.65868e+04    1.43005e+03   -4.30807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19785e+03    1.41349e+05    4.70225e+05   -2.77068e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94778e+04   -2.87050e+06    5.64917e+05   -2.30558e+06    8.66178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.07824e+02   -5.92585e+01    4.61857e-06


DD  step 81174999  vol min/aver 0.656  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       81175000   162350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58658e+03    2.40422e+04    1.63475e+04    1.37979e+03   -4.33412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13326e+03    1.41653e+05    4.70857e+05   -2.77292e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93461e+04   -2.87215e+06    5.65585e+05   -2.30657e+06    8.66241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.08159e+02   -1.10644e+02    4.38558e-06


DD  step 81179999  vol min/aver 0.662  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       81180000   162360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57670e+03    2.41685e+04    1.65087e+04    1.42449e+03   -4.29513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33191e+03    1.41739e+05    4.68612e+05   -2.76199e+04   -3.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97794e+04   -2.86574e+06    5.65499e+05   -2.30024e+06    8.66312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.06523e+02   -1.06859e+02    4.47867e-06


DD  step 81184999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       81185000   162370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57611e+03    2.40868e+04    1.65035e+04    1.46014e+03   -4.28676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17717e+03    1.41262e+05    4.70348e+05   -2.77383e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98200e+04   -2.86793e+06    5.65997e+05   -2.30193e+06    8.66378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.08297e+02   -3.87563e+01    4.43691e-06


DD  step 81189999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       81190000   162380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27675e+03    2.40328e+04    1.64845e+04    1.47910e+03   -4.23631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11141e+03    1.41363e+05    4.72337e+05   -2.76718e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95317e+04   -2.87195e+06    5.64148e+05   -2.30780e+06    8.66439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.07299e+02   -6.66207e+01    4.32509e-06


DD  step 81194999  vol min/aver 0.654  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       81195000   162390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21429e+03    2.40477e+04    1.65427e+04    1.42572e+03   -4.27741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28736e+03    1.41612e+05    4.76103e+05   -2.76570e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95624e+04   -2.86965e+06    5.66410e+05   -2.30324e+06    8.66513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.07078e+02    7.65046e+01    4.41146e-06


DD  step 81199999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       81200000   162400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65036e+03    2.44560e+04    1.66266e+04    1.43234e+03   -4.30146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34572e+03    1.41337e+05    4.70254e+05   -2.77126e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95928e+04   -2.87004e+06    5.66732e+05   -2.30331e+06    8.66582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10657e+02   -2.07911e+02   -3.40294e+00    4.52145e-06


DD  step 81204999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       81205000   162410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47640e+03    2.38417e+04    1.64425e+04    1.39466e+03   -4.32565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34758e+03    1.41525e+05    4.71445e+05   -2.76563e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94949e+04   -2.86731e+06    5.64488e+05   -2.30282e+06    8.66646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.07068e+02   -1.51832e+01    4.31088e-06


DD  step 81209999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       81210000   162420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41312e+03    2.40213e+04    1.66785e+04    1.39902e+03   -4.35692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27937e+03    1.41613e+05    4.72744e+05   -2.77165e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92963e+04   -2.87271e+06    5.67696e+05   -2.30501e+06    8.66708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.07970e+02    2.72989e+01    4.47230e-06


DD  step 81214999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       81215000   162430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40405e+03    2.38782e+04    1.64732e+04    1.37074e+03   -4.33101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30864e+03    1.41365e+05    4.69471e+05   -2.77061e+04   -3.52622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93339e+04   -2.87065e+06    5.64441e+05   -2.30621e+06    8.66774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.07814e+02   -8.73273e+01    4.53641e-06


DD  step 81219999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       81220000   162440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38804e+03    2.37615e+04    1.64221e+04    1.50139e+03   -4.13136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32788e+03    1.41318e+05    4.67804e+05   -2.76843e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94383e+04   -2.87096e+06    5.66914e+05   -2.30404e+06    8.66839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10757e+02   -2.07488e+02   -1.20939e+02    4.33873e-06


DD  step 81224999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       81225000   162450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41272e+03    2.38085e+04    1.64024e+04    1.38445e+03   -4.24119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19123e+03    1.41719e+05    4.74256e+05   -2.76898e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95807e+04   -2.87222e+06    5.63917e+05   -2.30830e+06    8.66911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.07569e+02   -1.12070e+01    4.35480e-06


DD  step 81229999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       81230000   162460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67395e+03    2.41717e+04    1.65140e+04    1.46005e+03   -4.32081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20765e+03    1.41268e+05    4.72113e+05   -2.76770e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95394e+04   -2.86855e+06    5.66673e+05   -2.30188e+06    8.66974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.07377e+02   -2.46956e+01    4.44236e-06


DD  step 81234999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       81235000   162470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57909e+03    2.41721e+04    1.64054e+04    1.54697e+03   -4.35921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25513e+03    1.41290e+05    4.69718e+05   -2.76875e+04   -3.52422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98499e+04   -2.86745e+06    5.65077e+05   -2.30237e+06    8.67043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.07535e+02   -8.46134e+01    4.46620e-06


DD  step 81239999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       81240000   162480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67404e+03    2.33466e+04    1.63601e+04    1.38795e+03   -4.19334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26683e+03    1.41401e+05    4.71739e+05   -2.77312e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95361e+04   -2.87046e+06    5.63809e+05   -2.30665e+06    8.67108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09055e+02   -2.08190e+02   -2.71153e+01    4.31757e-06


DD  step 81244999  vol min/aver 0.693  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       81245000   162490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62113e+03    2.41534e+04    1.65240e+04    1.27517e+03   -4.29859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27725e+03    1.41064e+05    4.72250e+05   -2.77541e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92938e+04   -2.87231e+06    5.65688e+05   -2.30662e+06    8.67172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.08533e+02    3.56922e+01    4.42972e-06


DD  step 81249999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       81250000   162500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45551e+03    2.35644e+04    1.67610e+04    1.51770e+03   -4.17631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36685e+03    1.41440e+05    4.73128e+05   -2.76512e+04   -3.52574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97025e+04   -2.86563e+06    5.66346e+05   -2.29928e+06    8.67236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.06992e+02    3.19190e+01    4.57129e-06


DD  step 81254999  vol min/aver 0.686  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       81255000   162510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45509e+03    2.40418e+04    1.65141e+04    1.41805e+03   -4.10252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16837e+03    1.41155e+05    4.71509e+05   -2.76919e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94389e+04   -2.87034e+06    5.63024e+05   -2.30732e+06    8.67308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08624e+02   -2.07600e+02   -4.13117e+01    4.54490e-06


DD  step 81259999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       81260000   162520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71180e+03    2.38018e+04    1.67609e+04    1.41837e+03   -4.26017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18323e+03    1.41002e+05    4.71739e+05   -2.76849e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98370e+04   -2.87006e+06    5.66528e+05   -2.30353e+06    8.67373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.07496e+02   -4.43243e+01    4.45958e-06


DD  step 81264999  vol min/aver 0.705  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       81265000   162530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41773e+03    2.41432e+04    1.65053e+04    1.43744e+03   -4.25951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32219e+03    1.41169e+05    4.71449e+05   -2.77522e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94244e+04   -2.87049e+06    5.63533e+05   -2.30696e+06    8.67446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08903e+02   -2.08505e+02    1.96428e+01    4.43100e-06

Writing checkpoint, step 81268000 at Wed Sep 13 23:46:54 2023



DD  step 81269999  vol min/aver 0.680  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       81270000   162540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55971e+03    2.40681e+04    1.66047e+04    1.42376e+03   -4.26534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22644e+03    1.40934e+05    4.72675e+05   -2.76750e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94143e+04   -2.86880e+06    5.65152e+05   -2.30365e+06    8.67510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.07347e+02   -6.90355e+01    4.44206e-06


DD  step 81274999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       81275000   162550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58960e+03    2.38380e+04    1.66860e+04    1.43656e+03   -4.24495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14692e+03    1.40329e+05    4.74008e+05   -2.77757e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95553e+04   -2.87238e+06    5.64993e+05   -2.30738e+06    8.67578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.08858e+02    1.77793e+01    4.41142e-06


DD  step 81279999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       81280000   162560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50796e+03    2.40760e+04    1.65777e+04    1.35796e+03   -4.25996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32658e+03    1.41174e+05    4.70997e+05   -2.77295e+04   -3.52456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96459e+04   -2.86689e+06    5.65751e+05   -2.30114e+06    8.67646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.08164e+02    1.68747e+01    4.41572e-06


DD  step 81284999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       81285000   162570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39325e+03    2.42814e+04    1.63944e+04    1.35932e+03   -4.19351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24830e+03    1.40346e+05    4.69214e+05   -2.77431e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95346e+04   -2.87129e+06    5.63322e+05   -2.30797e+06    8.67714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08788e+02   -2.08369e+02   -7.93689e+01    4.48974e-06


DD  step 81289999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       81290000   162580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29867e+03    2.41620e+04    1.63316e+04    1.38467e+03   -4.30935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30382e+03    1.41278e+05    4.71535e+05   -2.77320e+04   -3.52632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93943e+04   -2.86868e+06    5.63187e+05   -2.30549e+06    8.67784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08714e+02   -2.08202e+02    3.65051e+01    4.52183e-06


DD  step 81294999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       81295000   162590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47560e+03    2.41382e+04    1.64733e+04    1.36224e+03   -4.34837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32778e+03    1.41193e+05    4.71855e+05   -2.76761e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95459e+04   -2.86983e+06    5.65436e+05   -2.30439e+06    8.67847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.07365e+02   -1.05450e+01    4.45696e-06


DD  step 81299999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       81300000   162600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46084e+03    2.38949e+04    1.66465e+04    1.42886e+03   -4.35244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23252e+03    1.41379e+05    4.74866e+05   -2.76972e+04   -3.53432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93367e+04   -2.87313e+06    5.64849e+05   -2.30828e+06    8.67913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.07680e+02    6.23433e+00    4.45175e-06


DD  step 81304999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       81305000   162610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71537e+03    2.45681e+04    1.64641e+04    1.50578e+03   -4.31504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06190e+03    1.40374e+05    4.70332e+05   -2.76500e+04   -3.52476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95058e+04   -2.86820e+06    5.65930e+05   -2.30227e+06    8.67983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.06973e+02   -9.47867e+01    4.34599e-06


DD  step 81309999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       81310000   162620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58285e+03    2.40031e+04    1.65283e+04    1.52838e+03   -4.19853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28127e+03    1.40458e+05    4.70983e+05   -2.77156e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93293e+04   -2.87155e+06    5.68173e+05   -2.30338e+06    8.68051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11447e+02   -2.07957e+02   -4.88680e+01    4.30511e-06


DD  step 81314999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       81315000   162630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75086e+03    2.34281e+04    1.65641e+04    1.39903e+03   -4.40017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38479e+03    1.41540e+05    4.70149e+05   -2.76698e+04   -3.52438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95037e+04   -2.86772e+06    5.62300e+05   -2.30543e+06    8.68120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08227e+02   -2.07270e+02   -8.35477e+01    4.43964e-06


DD  step 81319999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       81320000   162640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44596e+03    2.45194e+04    1.64637e+04    1.46064e+03   -4.32486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11816e+03    1.40668e+05    4.72359e+05   -2.77389e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95164e+04   -2.86799e+06    5.64984e+05   -2.30301e+06    8.68187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.08305e+02    2.89715e+01    4.56006e-06


DD  step 81324999  vol min/aver 0.708  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       81325000   162650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66877e+03    2.40428e+04    1.62948e+04    1.41759e+03   -4.23603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27409e+03    1.41159e+05    4.75913e+05   -2.77230e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95283e+04   -2.87082e+06    5.65136e+05   -2.30569e+06    8.68252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.08067e+02    5.94063e+01    4.52393e-06


DD  step 81329999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       81330000   162660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53228e+03    2.40105e+04    1.66175e+04    1.52888e+03   -4.31928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12957e+03    1.41314e+05    4.73127e+05   -2.77016e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92963e+04   -2.87225e+06    5.65763e+05   -2.30649e+06    8.68322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.07747e+02   -2.64968e+01    4.45424e-06


DD  step 81334999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       81335000   162670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47638e+03    2.41668e+04    1.65553e+04    1.42700e+03   -4.25235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33020e+03    1.40935e+05    4.73982e+05   -2.77495e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93651e+04   -2.86853e+06    5.64855e+05   -2.30368e+06    8.68387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.08464e+02    9.48145e+01    4.65664e-06


DD  step 81339999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       81340000   162680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50850e+03    2.36006e+04    1.66139e+04    1.44685e+03   -4.27910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24937e+03    1.41298e+05    4.72159e+05   -2.77591e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93991e+04   -2.87124e+06    5.65472e+05   -2.30577e+06    8.68450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.08609e+02   -1.67632e+01    4.45344e-06


DD  step 81344999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       81345000   162690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55792e+03    2.39867e+04    1.66554e+04    1.42249e+03   -4.43763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25122e+03    1.41326e+05    4.70802e+05   -2.76661e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95762e+04   -2.87095e+06    5.67094e+05   -2.30386e+06    8.68523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10855e+02   -2.07215e+02   -3.76922e+01    4.33008e-06


DD  step 81349999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       81350000   162700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52687e+03    2.44245e+04    1.65360e+04    1.48767e+03   -4.26949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47700e+03    1.41131e+05    4.74125e+05   -2.77173e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96494e+04   -2.86592e+06    5.66753e+05   -2.29917e+06    8.68590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.07982e+02    1.01422e+02    4.40083e-06


DD  step 81354999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       81355000   162710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56277e+03    2.40067e+04    1.65205e+04    1.43547e+03   -4.27820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31442e+03    1.41111e+05    4.75811e+05   -2.77029e+04   -3.53476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95431e+04   -2.87244e+06    5.65682e+05   -2.30675e+06    8.68653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.07766e+02    6.19306e+01    4.48191e-06


DD  step 81359999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       81360000   162720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34542e+03    2.41578e+04    1.66213e+04    1.39635e+03   -4.28959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33212e+03    1.41082e+05    4.74137e+05   -2.77485e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98978e+04   -2.86962e+06    5.63072e+05   -2.30655e+06    8.68722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08651e+02   -2.08449e+02    8.69933e+01    4.40867e-06


DD  step 81364999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       81365000   162730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45086e+03    2.35441e+04    1.65823e+04    1.38772e+03   -4.42899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28002e+03    1.41187e+05    4.73190e+05   -2.77546e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95225e+04   -2.87305e+06    5.63912e+05   -2.30913e+06    8.68794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09111e+02   -2.08541e+02    1.58630e+01    4.50723e-06


DD  step 81369999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       81370000   162740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16559e+03    2.38148e+04    1.65392e+04    1.43956e+03   -4.26491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26281e+03    1.41807e+05    4.73066e+05   -2.77070e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94793e+04   -2.87059e+06    5.64831e+05   -2.30576e+06    8.68859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.07827e+02   -1.41861e+01    4.33575e-06


DD  step 81374999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       81375000   162750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39814e+03    2.42382e+04    1.63520e+04    1.46700e+03   -4.36298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24769e+03    1.41603e+05    4.73163e+05   -2.77148e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94377e+04   -2.86960e+06    5.66823e+05   -2.30278e+06    8.68928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.07944e+02    3.14643e+01    4.38501e-06


DD  step 81379999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       81380000   162760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44978e+03    2.39972e+04    1.65685e+04    1.40641e+03   -4.28913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17315e+03    1.41228e+05    4.72058e+05   -2.77225e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95616e+04   -2.87272e+06    5.65463e+05   -2.30726e+06    8.68994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.08059e+02   -3.55194e+01    4.40437e-06


DD  step 81384999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       81385000   162770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46190e+03    2.42358e+04    1.66184e+04    1.53732e+03   -4.20074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22457e+03    1.41009e+05    4.74764e+05   -2.76720e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95805e+04   -2.87172e+06    5.65827e+05   -2.30589e+06    8.69055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.07303e+02    4.82552e+01    4.48717e-06


DD  step 81389999  vol min/aver 0.680  load imb.: force  4.8%  pme mesh/force 0.579
           Step           Time
       81390000   162780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60448e+03    2.41309e+04    1.64931e+04    1.51759e+03   -4.30463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41725e+03    1.40539e+05    4.73896e+05   -2.76766e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94591e+04   -2.86744e+06    5.62821e+05   -2.30462e+06    8.69128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08513e+02   -2.07371e+02    4.70193e+01    4.54227e-06


DD  step 81394999  vol min/aver 0.685  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       81395000   162790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60149e+03    2.38768e+04    1.65044e+04    1.39344e+03   -4.28734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20227e+03    1.41639e+05    4.73314e+05   -2.77191e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96309e+04   -2.86952e+06    5.67418e+05   -2.30210e+06    8.69194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.08008e+02    7.42134e+00    4.51876e-06

Writing checkpoint, step 81397700 at Thu Sep 14 00:01:54 2023



DD  step 81399999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       81400000   162800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53270e+03    2.37451e+04    1.66157e+04    1.46754e+03   -4.21674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25837e+03    1.40986e+05    4.74911e+05   -2.77421e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93297e+04   -2.87087e+06    5.66603e+05   -2.30427e+06    8.69261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.08353e+02    6.60508e+01    4.45756e-06


DD  step 81404999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       81405000   162810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64817e+03    2.37887e+04    1.64506e+04    1.49991e+03   -4.24183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25268e+03    1.41312e+05    4.70215e+05   -2.77451e+04   -3.52242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95638e+04   -2.86568e+06    5.66117e+05   -2.29956e+06    8.69326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.08398e+02    3.27522e+01    4.54054e-06


DD  step 81409999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       81410000   162820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20558e+03    2.37097e+04    1.63995e+04    1.42199e+03   -4.29471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42341e+03    1.41054e+05    4.74332e+05   -2.77513e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95926e+04   -2.87345e+06    5.64609e+05   -2.30884e+06    8.69393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.08491e+02    6.28436e+01    4.46250e-06


DD  step 81414999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       81415000   162830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71712e+03    2.37686e+04    1.64542e+04    1.34203e+03   -4.15750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14841e+03    1.41143e+05    4.73096e+05   -2.76970e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94383e+04   -2.87051e+06    5.67066e+05   -2.30345e+06    8.69458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10840e+02   -2.07677e+02   -3.91032e+01    4.41316e-06


DD  step 81419999  vol min/aver 0.701  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       81420000   162840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70554e+03    2.37748e+04    1.63512e+04    1.41885e+03   -4.14558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28964e+03    1.40677e+05    4.69262e+05   -2.76544e+04   -3.52403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97019e+04   -2.86865e+06    5.66315e+05   -2.30233e+06    8.69523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.07040e+02   -1.18092e+02    4.41931e-06


DD  step 81424999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       81425000   162850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63411e+03    2.37980e+04    1.62167e+04    1.38011e+03   -4.13163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37861e+03    1.41067e+05    4.71827e+05   -2.77172e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95494e+04   -2.86894e+06    5.63915e+05   -2.30503e+06    8.69590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.07980e+02   -4.09991e+00    4.38125e-06


DD  step 81429999  vol min/aver 0.714  load imb.: force  1.8%  pme mesh/force 0.562
           Step           Time
       81430000   162860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31951e+03    2.41816e+04    1.63881e+04    1.39877e+03   -4.28363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23280e+03    1.40862e+05    4.74655e+05   -2.76568e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94379e+04   -2.87206e+06    5.66706e+05   -2.30535e+06    8.69656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10643e+02   -2.07076e+02    2.60815e+01    4.33394e-06


DD  step 81434999  vol min/aver 0.686  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       81435000   162870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63334e+03    2.40275e+04    1.64896e+04    1.43671e+03   -4.24201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12201e+03    1.40293e+05    4.75384e+05   -2.77316e+04   -3.53220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93244e+04   -2.87146e+06    5.65066e+05   -2.30640e+06    8.69726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09744e+02   -2.08196e+02    7.76272e+01    4.61991e-06


DD  step 81439999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       81440000   162880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49811e+03    2.37310e+04    1.63835e+04    1.42203e+03   -4.19464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20236e+03    1.40992e+05    4.74941e+05   -2.77777e+04   -3.53583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93823e+04   -2.87525e+06    5.65887e+05   -2.30936e+06    8.69793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.08888e+02    3.20105e+01    4.51128e-06


DD  step 81444999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       81445000   162890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51828e+03    2.37581e+04    1.64012e+04    1.49020e+03   -4.18353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31927e+03    1.40737e+05    4.73192e+05   -2.77171e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98479e+04   -2.87335e+06    5.64230e+05   -2.30912e+06    8.69855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09286e+02   -2.07978e+02   -8.77299e+00    4.33134e-06


DD  step 81449999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       81450000   162900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19199e+03    2.38082e+04    1.65390e+04    1.50983e+03   -4.24982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35066e+03    1.40847e+05    4.73722e+05   -2.76937e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97422e+04   -2.87132e+06    5.66038e+05   -2.30528e+06    8.69922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.07628e+02    3.24229e+01    4.52849e-06


DD  step 81454999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       81455000   162910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59961e+03    2.40891e+04    1.66119e+04    1.38672e+03   -4.23005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25879e+03    1.40961e+05    4.72593e+05   -2.77021e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96472e+04   -2.86956e+06    5.65807e+05   -2.30375e+06    8.69990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.07754e+02   -3.89611e+01    4.46157e-06


DD  step 81459999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       81460000   162920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28345e+03    2.37005e+04    1.64710e+04    1.42108e+03   -4.19627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38092e+03    1.41285e+05    4.74812e+05   -2.77421e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94356e+04   -2.87221e+06    5.63036e+05   -2.30917e+06    8.70056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08631e+02   -2.08353e+02    6.68053e+01    4.21120e-06


DD  step 81464999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       81465000   162930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63983e+03    2.38452e+04    1.65267e+04    1.45285e+03   -4.21447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34626e+03    1.40741e+05    4.72837e+05   -2.76705e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97215e+04   -2.86830e+06    5.64067e+05   -2.30423e+06    8.70121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.07281e+02    2.59547e+01    4.43300e-06


DD  step 81469999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       81470000   162940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72063e+03    2.39810e+04    1.64101e+04    1.36762e+03   -4.20224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14909e+03    1.40361e+05    4.71296e+05   -2.77257e+04   -3.52507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96682e+04   -2.86805e+06    5.65005e+05   -2.30304e+06    8.70185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.08107e+02   -2.81285e+01    4.46494e-06


DD  step 81474999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       81475000   162950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40268e+03    2.37495e+04    1.63841e+04    1.51116e+03   -4.13029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16982e+03    1.40517e+05    4.71606e+05   -2.77382e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93022e+04   -2.87370e+06    5.64025e+05   -2.30967e+06    8.70256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09173e+02   -2.08295e+02   -2.52045e+01    4.43794e-06


DD  step 81479999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       81480000   162960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47318e+03    2.40634e+04    1.65548e+04    1.42426e+03   -4.26105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22806e+03    1.40548e+05    4.72328e+05   -2.77429e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94749e+04   -2.86962e+06    5.66617e+05   -2.30300e+06    8.70319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.08365e+02    5.01363e+01    4.41036e-06


DD  step 81484999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       81485000   162970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54377e+03    2.37637e+04    1.67319e+04    1.44667e+03   -4.24191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27542e+03    1.40823e+05    4.73781e+05   -2.77557e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90743e+04   -2.87131e+06    5.64409e+05   -2.30690e+06    8.70389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.08557e+02    5.09263e+01    4.42615e-06


DD  step 81489999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       81490000   162980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93497e+03    2.39319e+04    1.65256e+04    1.34545e+03   -4.27224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12584e+03    1.40500e+05    4.74475e+05   -2.77326e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95231e+04   -2.87178e+06    5.64675e+05   -2.30711e+06    8.70455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.08210e+02   -3.33411e+00    4.39655e-06


DD  step 81494999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       81495000   162990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70004e+03    2.38527e+04    1.64564e+04    1.32019e+03   -4.32555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26984e+03    1.40334e+05    4.75658e+05   -2.76921e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97026e+04   -2.86970e+06    5.65750e+05   -2.30395e+06    8.70517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.07604e+02    6.65195e+01    4.41155e-06


DD  step 81499999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       81500000   163000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34138e+03    2.39098e+04    1.65605e+04    1.45874e+03   -4.30225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30254e+03    1.41227e+05    4.74170e+05   -2.77031e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92799e+04   -2.87119e+06    5.66725e+05   -2.30446e+06    8.70586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.07768e+02   -1.49039e+01    4.47854e-06


DD  step 81504999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       81505000   163010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28648e+03    2.34672e+04    1.64643e+04    1.43112e+03   -4.14568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19024e+03    1.41573e+05    4.72797e+05   -2.76905e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95055e+04   -2.87148e+06    5.63407e+05   -2.30807e+06    8.70652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08834e+02   -2.07580e+02   -9.89354e+00    4.48177e-06


DD  step 81509999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       81510000   163020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49858e+03    2.37842e+04    1.66145e+04    1.50571e+03   -4.24728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13248e+03    1.40993e+05    4.74668e+05   -2.76949e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96539e+04   -2.86979e+06    5.65139e+05   -2.30465e+06    8.70724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.07646e+02    2.92173e+01    4.46562e-06


DD  step 81514999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       81515000   163030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66388e+03    2.40795e+04    1.65116e+04    1.46052e+03   -4.25610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12404e+03    1.41047e+05    4.72615e+05   -2.76727e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94047e+04   -2.87134e+06    5.65586e+05   -2.30576e+06    8.70791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.07314e+02   -7.93983e+01    4.42764e-06


DD  step 81519999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       81520000   163040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68121e+03    2.40743e+04    1.67300e+04    1.41595e+03   -4.27764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10065e+03    1.40813e+05    4.76010e+05   -2.76872e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95570e+04   -2.86944e+06    5.66088e+05   -2.30335e+06    8.70854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.07530e+02    2.43741e+01    4.40078e-06


DD  step 81524999  vol min/aver 0.740  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       81525000   163050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72707e+03    2.39559e+04    1.64426e+04    1.45332e+03   -4.28009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18152e+03    1.40617e+05    4.69734e+05   -2.76790e+04   -3.52575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94853e+04   -2.87011e+06    5.64119e+05   -2.30599e+06    8.70923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.07407e+02   -9.52945e+01    4.28706e-06

Writing checkpoint, step 81527450 at Thu Sep 14 00:16:54 2023



DD  step 81529999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       81530000   163060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28106e+03    2.42610e+04    1.65714e+04    1.43122e+03   -4.24603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22023e+03    1.40601e+05    4.74082e+05   -2.77528e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94664e+04   -2.87120e+06    5.67159e+05   -2.30404e+06    8.70986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10891e+02   -2.08514e+02    5.07394e+01    4.44365e-06


DD  step 81534999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       81535000   163070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48608e+03    2.35575e+04    1.68617e+04    1.42605e+03   -4.32691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33467e+03    1.40492e+05    4.72280e+05   -2.77108e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96764e+04   -2.87378e+06    5.63074e+05   -2.31070e+06    8.71058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08652e+02   -2.07884e+02   -6.40212e+01    4.42158e-06


DD  step 81539999  vol min/aver 0.728  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       81540000   163080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42047e+03    2.31502e+04    1.67226e+04    1.32768e+03   -4.22788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33608e+03    1.40787e+05    4.76151e+05   -2.76544e+04   -3.53284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94154e+04   -2.87141e+06    5.65324e+05   -2.30609e+06    8.71122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.07040e+02    5.39344e+01    4.52447e-06


DD  step 81544999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       81545000   163090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52191e+03    2.33533e+04    1.65421e+04    1.39230e+03   -4.24385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15942e+03    1.41087e+05    4.72585e+05   -2.77327e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95919e+04   -2.87296e+06    5.66883e+05   -2.30608e+06    8.71189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.08212e+02   -9.24850e+00    4.49558e-06


DD  step 81549999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       81550000   163100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36382e+03    2.39673e+04    1.64575e+04    1.45590e+03   -4.25624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35490e+03    1.41081e+05    4.71246e+05   -2.76730e+04   -3.52869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92131e+04   -2.87148e+06    5.64430e+05   -2.30705e+06    8.71258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.07318e+02   -3.68603e+01    4.34938e-06


DD  step 81554999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       81555000   163110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62608e+03    2.41737e+04    1.63904e+04    1.43873e+03   -4.39739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22439e+03    1.41079e+05    4.71725e+05   -2.76941e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94526e+04   -2.87044e+06    5.66754e+05   -2.30369e+06    8.71326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.07634e+02   -3.90004e+01    4.34392e-06


DD  step 81559999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       81560000   163120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60429e+03    2.35252e+04    1.64793e+04    1.53701e+03   -4.21926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13686e+03    1.40741e+05    4.74748e+05   -2.77245e+04   -3.53452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94536e+04   -2.87424e+06    5.65132e+05   -2.30911e+06    8.71386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.08089e+02    9.76846e+00    4.29229e-06


DD  step 81564999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       81565000   163130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74808e+03    2.40658e+04    1.64286e+04    1.45050e+03   -4.18235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22112e+03    1.41373e+05    4.73487e+05   -2.77132e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95986e+04   -2.86750e+06    5.68378e+05   -2.29912e+06    8.71459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11559e+02   -2.07920e+02    3.09600e+01    4.44636e-06


DD  step 81569999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       81570000   163140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25448e+03    2.38889e+04    1.63962e+04    1.30864e+03   -4.22749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28688e+03    1.40994e+05    4.73900e+05   -2.77057e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94704e+04   -2.87382e+06    5.64946e+05   -2.30887e+06    8.71518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.07807e+02   -3.14111e+00    4.42413e-06


DD  step 81574999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       81575000   163150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84887e+03    2.40147e+04    1.64273e+04    1.43993e+03   -4.23750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18313e+03    1.40763e+05    4.70962e+05   -2.76548e+04   -3.52754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95425e+04   -2.87025e+06    5.66426e+05   -2.30382e+06    8.71591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.07046e+02   -9.03456e+01    4.49460e-06


DD  step 81579999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       81580000   163160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66673e+03    2.38768e+04    1.64798e+04    1.43706e+03   -4.22724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31337e+03    1.40344e+05    4.72708e+05   -2.77157e+04   -3.52845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97642e+04   -2.86980e+06    5.66207e+05   -2.30359e+06    8.71656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.07957e+02    2.63935e+01    4.57503e-06


DD  step 81584999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       81585000   163170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74504e+03    2.39024e+04    1.65854e+04    1.36881e+03   -4.21774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42027e+03    1.40927e+05    4.76200e+05   -2.77632e+04   -3.53468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.87209e+06    5.64756e+05   -2.30733e+06    8.71732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.08670e+02    1.15966e+02    4.36989e-06


DD  step 81589999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       81590000   163180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21795e+03    2.36978e+04    1.65473e+04    1.46129e+03   -4.24052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31634e+03    1.41120e+05    4.72717e+05   -2.76829e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94961e+04   -2.87349e+06    5.64467e+05   -2.30902e+06    8.71790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09415e+02   -2.07467e+02   -2.69380e+01    4.51331e-06


DD  step 81594999  vol min/aver 0.704  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       81595000   163190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25823e+03    2.39650e+04    1.65605e+04    1.34106e+03   -4.25982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28534e+03    1.41100e+05    4.74648e+05   -2.77311e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96547e+04   -2.86979e+06    5.66959e+05   -2.30283e+06    8.71858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10782e+02   -2.08188e+02    8.20147e+01    4.45013e-06


DD  step 81599999  vol min/aver 0.692  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       81600000   163200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53832e+03    2.40558e+04    1.66250e+04    1.43760e+03   -4.35802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28115e+03    1.40809e+05    4.72479e+05   -2.76811e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94906e+04   -2.86963e+06    5.65286e+05   -2.30434e+06    8.71928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.07439e+02   -5.91324e-01    4.42524e-06


DD  step 81604999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       81605000   163210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73237e+03    2.37860e+04    1.63382e+04    1.43705e+03   -4.26892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22697e+03    1.41022e+05    4.72284e+05   -2.77083e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95622e+04   -2.86823e+06    5.64116e+05   -2.30411e+06    8.71995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09223e+02   -2.07847e+02   -2.48201e+01    4.35995e-06


DD  step 81609999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       81610000   163220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52146e+03    2.36809e+04    1.64736e+04    1.43714e+03   -4.22991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45378e+03    1.41570e+05    4.73938e+05   -2.77537e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92965e+04   -2.87192e+06    5.63566e+05   -2.30835e+06    8.72066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08922e+02   -2.08528e+02    3.49572e+01    4.46627e-06


DD  step 81614999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       81615000   163230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55926e+03    2.42823e+04    1.64824e+04    1.45511e+03   -4.21498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21728e+03    1.40966e+05    4.71278e+05   -2.76408e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95220e+04   -2.86960e+06    5.64075e+05   -2.30552e+06    8.72131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09200e+02   -2.06837e+02   -7.89705e+01    4.34840e-06


DD  step 81619999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       81620000   163240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27182e+03    2.39920e+04    1.66077e+04    1.45203e+03   -4.24328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34395e+03    1.40715e+05    4.74010e+05   -2.76993e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95613e+04   -2.87110e+06    5.66733e+05   -2.30437e+06    8.72194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.07711e+02    5.81931e+01    4.43942e-06


DD  step 81624999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       81625000   163250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68637e+03    2.37030e+04    1.66926e+04    1.39936e+03   -4.39777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30348e+03    1.41075e+05    4.75856e+05   -2.77422e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93714e+04   -2.87077e+06    5.65236e+05   -2.30553e+06    8.72263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.08355e+02    9.52881e+01    4.51624e-06


DD  step 81629999  vol min/aver 0.693  load imb.: force  4.9%  pme mesh/force 0.582
           Step           Time
       81630000   163260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52284e+03    2.40379e+04    1.62459e+04    1.43648e+03   -4.25070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17932e+03    1.40611e+05    4.71159e+05   -2.77455e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93013e+04   -2.87084e+06    5.64588e+05   -2.30625e+06    8.72326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.08404e+02   -1.96466e+00    4.45427e-06


DD  step 81634999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       81635000   163270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67566e+03    2.42465e+04    1.65175e+04    1.39804e+03   -4.24345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22876e+03    1.40635e+05    4.72646e+05   -2.77395e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93044e+04   -2.87067e+06    5.67513e+05   -2.30315e+06    8.72397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11085e+02   -2.08314e+02    2.64384e+01    4.34970e-06


DD  step 81639999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       81640000   163280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49527e+03    2.37174e+04    1.65202e+04    1.44330e+03   -4.28150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24888e+03    1.40781e+05    4.75574e+05   -2.77953e+04   -3.53521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94409e+04   -2.87407e+06    5.65137e+05   -2.30893e+06    8.72467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.09152e+02    9.01400e+01    4.43487e-06


DD  step 81644999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       81645000   163290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65042e+03    2.39396e+04    1.66321e+04    1.45581e+03   -4.29713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21710e+03    1.41349e+05    4.72651e+05   -2.77257e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92280e+04   -2.87049e+06    5.67205e+05   -2.30328e+06    8.72534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10916e+02   -2.08107e+02    3.70394e+01    4.58757e-06


DD  step 81649999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       81650000   163300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47212e+03    2.37787e+04    1.66096e+04    1.41077e+03   -4.42297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31533e+03    1.40758e+05    4.73476e+05   -2.76887e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95297e+04   -2.86900e+06    5.64568e+05   -2.30443e+06    8.72605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.07552e+02    5.87089e+01    4.57098e-06


DD  step 81654999  vol min/aver 0.691  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       81655000   163310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52737e+03    2.37771e+04    1.65472e+04    1.37339e+03   -4.20264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35600e+03    1.41363e+05    4.70682e+05   -2.76591e+04   -3.52551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96554e+04   -2.86809e+06    5.64405e+05   -2.30368e+06    8.72672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.07111e+02   -2.06489e+01    4.39285e-06

Writing checkpoint, step 81657250 at Thu Sep 14 00:31:54 2023



DD  step 81659999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       81660000   163320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62627e+03    2.42200e+04    1.64264e+04    1.52787e+03   -4.30643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24018e+03    1.40804e+05    4.70688e+05   -2.77100e+04   -3.52786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94323e+04   -2.87092e+06    5.64293e+05   -2.30662e+06    8.72739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.07871e+02   -5.57700e+01    4.60132e-06


DD  step 81664999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       81665000   163330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64705e+03    2.36423e+04    1.64357e+04    1.50659e+03   -4.21297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25187e+03    1.41318e+05    4.73394e+05   -2.77264e+04   -3.53096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96289e+04   -2.87108e+06    5.64827e+05   -2.30625e+06    8.72805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.08118e+02    1.05281e+01    4.46776e-06


DD  step 81669999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       81670000   163340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64194e+03    2.38232e+04    1.66984e+04    1.42672e+03   -4.29321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28612e+03    1.41036e+05    4.70662e+05   -2.77077e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95444e+04   -2.87064e+06    5.65337e+05   -2.30530e+06    8.72871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.07837e+02   -1.79053e+01    4.39136e-06


DD  step 81674999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       81675000   163350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65590e+03    2.39813e+04    1.64963e+04    1.38534e+03   -4.24907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09810e+03    1.40634e+05    4.71476e+05   -2.77212e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94644e+04   -2.86991e+06    5.65948e+05   -2.30396e+06    8.72935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.08040e+02   -1.99312e+01    4.52055e-06


DD  step 81679999  vol min/aver 0.697  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       81680000   163360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61634e+03    2.42394e+04    1.65056e+04    1.47162e+03   -4.30397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25231e+03    1.40980e+05    4.70145e+05   -2.76479e+04   -3.52422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96802e+04   -2.86728e+06    5.66727e+05   -2.30056e+06    8.73002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.06942e+02   -5.02264e+01    4.24028e-06


DD  step 81684999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       81685000   163370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62674e+03    2.38101e+04    1.66053e+04    1.43191e+03   -4.19403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29747e+03    1.41026e+05    4.73252e+05   -2.77211e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95317e+04   -2.86993e+06    5.67596e+05   -2.30234e+06    8.73076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11131e+02   -2.08039e+02    2.71599e+01    4.45636e-06


DD  step 81689999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       81690000   163380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37343e+03    2.39077e+04    1.65426e+04    1.33225e+03   -4.20565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39660e+03    1.41250e+05    4.72006e+05   -2.76779e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95311e+04   -2.86927e+06    5.64831e+05   -2.30444e+06    8.73141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.07391e+02    1.61233e+01    4.57547e-06


DD  step 81694999  vol min/aver 0.712  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       81695000   163390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46715e+03    2.41441e+04    1.64861e+04    1.35910e+03   -4.20779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29852e+03    1.41224e+05    4.70707e+05   -2.76730e+04   -3.52364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95389e+04   -2.86630e+06    5.65138e+05   -2.30116e+06    8.73210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.07317e+02    1.90358e+00    4.49271e-06


DD  step 81699999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       81700000   163400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19666e+03    2.35366e+04    1.63730e+04    1.41683e+03   -4.26956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46255e+03    1.41362e+05    4.73131e+05   -2.77292e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96043e+04   -2.87196e+06    5.63328e+05   -2.30863e+06    8.73273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08791e+02   -2.08159e+02    1.28577e+01    4.33111e-06


DD  step 81704999  vol min/aver 0.724  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       81705000   163410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43328e+03    2.39513e+04    1.64742e+04    1.48541e+03   -4.23529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30391e+03    1.40779e+05    4.74751e+05   -2.77332e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95619e+04   -2.87267e+06    5.65229e+05   -2.30744e+06    8.73340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.08219e+02    9.38347e+01    4.41892e-06


DD  step 81709999  vol min/aver 0.710  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       81710000   163420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38203e+03    2.44045e+04    1.63792e+04    1.36966e+03   -4.12233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20771e+03    1.40790e+05    4.73384e+05   -2.76953e+04   -3.52641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93805e+04   -2.86693e+06    5.66596e+05   -2.30034e+06    8.73409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.07651e+02    8.96843e+01    4.45608e-06


DD  step 81714999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       81715000   163430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68189e+03    2.38982e+04    1.64544e+04    1.46973e+03   -4.34771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18943e+03    1.41073e+05    4.77765e+05   -2.77267e+04   -3.53564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94359e+04   -2.87174e+06    5.65571e+05   -2.30617e+06    8.73475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.08122e+02    9.67053e+01    4.58864e-06


DD  step 81719999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       81720000   163440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71637e+03    2.37967e+04    1.64619e+04    1.36436e+03   -4.20498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28313e+03    1.41229e+05    4.70748e+05   -2.77509e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94286e+04   -2.87111e+06    5.64852e+05   -2.30626e+06    8.73542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.08485e+02   -9.31409e+00    4.41298e-06


DD  step 81724999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       81725000   163450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54272e+03    2.38248e+04    1.66149e+04    1.49341e+03   -4.29506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25129e+03    1.41238e+05    4.74284e+05   -2.77432e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93006e+04   -2.86857e+06    5.65439e+05   -2.30313e+06    8.73608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.08370e+02    4.59039e+01    4.48364e-06


DD  step 81729999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       81730000   163460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41380e+03    2.43027e+04    1.67135e+04    1.42828e+03   -4.36705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19442e+03    1.40628e+05    4.73444e+05   -2.77065e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96263e+04   -2.87235e+06    5.64812e+05   -2.30754e+06    8.73678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.07819e+02   -7.89914e+00    4.40795e-06


DD  step 81734999  vol min/aver 0.685  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       81735000   163470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70536e+03    2.35040e+04    1.65715e+04    1.40591e+03   -4.31573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25238e+03    1.40747e+05    4.72560e+05   -2.77323e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93516e+04   -2.87082e+06    5.65747e+05   -2.30507e+06    8.73740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.08206e+02    2.32414e+00    4.34511e-06


DD  step 81739999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       81740000   163480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64772e+03    2.40690e+04    1.64325e+04    1.42162e+03   -4.30543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16926e+03    1.41463e+05    4.70565e+05   -2.76395e+04   -3.52335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93965e+04   -2.86613e+06    5.65078e+05   -2.30105e+06    8.73811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.06817e+02   -6.35039e+01    4.30844e-06


DD  step 81744999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       81745000   163490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51221e+03    2.45203e+04    1.64702e+04    1.37955e+03   -4.29501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14119e+03    1.40870e+05    4.72359e+05   -2.77352e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94812e+04   -2.86815e+06    5.65960e+05   -2.30219e+06    8.73881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.08250e+02    2.49733e+01    4.50639e-06


DD  step 81749999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       81750000   163500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33003e+03    2.38056e+04    1.63504e+04    1.42868e+03   -4.18313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32198e+03    1.42014e+05    4.76198e+05   -2.77356e+04   -3.53417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95228e+04   -2.87111e+06    5.65215e+05   -2.30590e+06    8.73947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.08255e+02    1.37684e+02    4.29201e-06


DD  step 81754999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       81755000   163510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51881e+03    2.39838e+04    1.66986e+04    1.46356e+03   -4.38308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29254e+03    1.41063e+05    4.69762e+05   -2.76878e+04   -3.52433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95078e+04   -2.86812e+06    5.66358e+05   -2.30176e+06    8.74010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.07539e+02   -4.86852e+01    4.48664e-06


DD  step 81759999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       81760000   163520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49343e+03    2.36811e+04    1.68244e+04    1.37366e+03   -4.34690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26493e+03    1.41531e+05    4.69980e+05   -2.76733e+04   -3.52518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.86861e+06    5.65864e+05   -2.30275e+06    8.74077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.07323e+02   -9.60814e+01    4.50027e-06


DD  step 81764999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       81765000   163530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69528e+03    2.39847e+04    1.67007e+04    1.48958e+03   -4.35288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32072e+03    1.41215e+05    4.70540e+05   -2.77021e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96368e+04   -2.86987e+06    5.65435e+05   -2.30444e+06    8.74150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.07754e+02   -5.19822e+01    4.40795e-06


DD  step 81769999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       81770000   163540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50233e+03    2.40731e+04    1.64903e+04    1.48282e+03   -4.34934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23846e+03    1.40995e+05    4.71247e+05   -2.77018e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93764e+04   -2.87146e+06    5.67142e+05   -2.30432e+06    8.74208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.07749e+02   -3.35769e+01    4.54773e-06


DD  step 81774999  vol min/aver 0.683  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       81775000   163550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52505e+03    2.40005e+04    1.65586e+04    1.46117e+03   -4.20037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29123e+03    1.41332e+05    4.69538e+05   -2.76968e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92082e+04   -2.87155e+06    5.66104e+05   -2.30545e+06    8.74279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.07674e+02   -1.07455e+02    4.34713e-06


DD  step 81779999  vol min/aver 0.694  load imb.: force  3.8%  pme mesh/force 0.582
           Step           Time
       81780000   163560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51508e+03    2.36558e+04    1.62978e+04    1.41301e+03   -4.22335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25252e+03    1.41241e+05    4.72547e+05   -2.76758e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94292e+04   -2.87180e+06    5.62716e+05   -2.30908e+06    8.74346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08456e+02   -2.07360e+02   -4.53033e+01    4.44236e-06


DD  step 81784999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       81785000   163570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53582e+03    2.37602e+04    1.65162e+04    1.44434e+03   -4.15580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21053e+03    1.41082e+05    4.71191e+05   -2.77435e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94922e+04   -2.87106e+06    5.64797e+05   -2.30626e+06    8.74411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.08375e+02   -2.82377e+01    4.46317e-06

Writing checkpoint, step 81787050 at Thu Sep 14 00:46:54 2023



DD  step 81789999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       81790000   163580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53314e+03    2.39955e+04    1.63298e+04    1.41441e+03   -4.22145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15929e+03    1.40312e+05    4.69791e+05   -2.77270e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93996e+04   -2.87065e+06    5.66702e+05   -2.30395e+06    8.74472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08127e+02   -7.87663e+01    4.41337e-06


DD  step 81794999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       81795000   163590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78548e+03    2.38967e+04    1.65125e+04    1.50655e+03   -4.23451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19773e+03    1.40875e+05    4.72882e+05   -2.76783e+04   -3.52814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94416e+04   -2.86895e+06    5.63470e+05   -2.30548e+06    8.74544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08869e+02   -2.07398e+02   -1.58786e+01    4.55562e-06


DD  step 81799999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       81800000   163600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31767e+03    2.38455e+04    1.64846e+04    1.37631e+03   -4.20793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25860e+03    1.41324e+05    4.70207e+05   -2.76812e+04   -3.52679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94480e+04   -2.87042e+06    5.67134e+05   -2.30328e+06    8.74610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.07441e+02   -5.91264e+01    4.48780e-06


DD  step 81804999  vol min/aver 0.700  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       81805000   163610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61489e+03    2.41999e+04    1.65644e+04    1.43258e+03   -4.28430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12238e+03    1.40953e+05    4.73468e+05   -2.76790e+04   -3.52623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95359e+04   -2.86630e+06    5.63991e+05   -2.30231e+06    8.74681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09154e+02   -2.07408e+02    1.00133e+01    4.45481e-06


DD  step 81809999  vol min/aver 0.695  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       81810000   163620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32848e+03    2.38872e+04    1.65034e+04    1.37880e+03   -4.19171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28369e+03    1.41433e+05    4.72195e+05   -2.76666e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97204e+04   -2.86875e+06    5.65175e+05   -2.30358e+06    8.74743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07222e+02    1.85604e+01    4.46139e-06


DD  step 81814999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       81815000   163630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53527e+03    2.41535e+04    1.65119e+04    1.46958e+03   -4.21234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33926e+03    1.41336e+05    4.69098e+05   -2.76899e+04   -3.52488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95548e+04   -2.86878e+06    5.66830e+05   -2.30195e+06    8.74807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.07571e+02   -4.15144e+01    4.52357e-06


DD  step 81819999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       81820000   163640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52930e+03    2.39697e+04    1.66096e+04    1.48884e+03   -4.32216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24001e+03    1.41957e+05    4.72799e+05   -2.76953e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93091e+04   -2.86960e+06    5.65332e+05   -2.30427e+06    8.74878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.07652e+02    2.35721e+01    4.37775e-06


DD  step 81824999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       81825000   163650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40084e+03    2.35935e+04    1.65977e+04    1.37371e+03   -4.20163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30064e+03    1.41591e+05    4.74670e+05   -2.78318e+04   -3.53609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91987e+04   -2.87540e+06    5.64416e+05   -2.31098e+06    8.74945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.09702e+02    1.23339e+02    4.56018e-06


DD  step 81829999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       81830000   163660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78669e+03    2.39194e+04    1.65711e+04    1.51725e+03   -4.30618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27729e+03    1.40914e+05    4.70134e+05   -2.77258e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93442e+04   -2.86891e+06    5.66731e+05   -2.30218e+06    8.75008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.08109e+02   -7.47059e+01    4.48089e-06


DD  step 81834999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       81835000   163670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43177e+03    2.35332e+04    1.64236e+04    1.38720e+03   -4.24411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21122e+03    1.41162e+05    4.73106e+05   -2.77402e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93706e+04   -2.87193e+06    5.65332e+05   -2.30660e+06    8.75074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.08325e+02    2.43335e+01    4.56150e-06


DD  step 81839999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       81840000   163680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63065e+03    2.42001e+04    1.65289e+04    1.51779e+03   -4.26603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25445e+03    1.41140e+05    4.71421e+05   -2.77301e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93867e+04   -2.87072e+06    5.67710e+05   -2.30301e+06    8.75141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11193e+02   -2.08173e+02   -2.85049e+01    4.62961e-06


DD  step 81844999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       81845000   163690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53917e+03    2.34722e+04    1.63945e+04    1.41687e+03   -4.23095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33996e+03    1.40716e+05    4.74267e+05   -2.77474e+04   -3.53541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93380e+04   -2.87591e+06    5.63784e+05   -2.31212e+06    8.75204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09041e+02   -2.08433e+02    4.32567e+01    4.47620e-06


DD  step 81849999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       81850000   163700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72980e+03    2.40825e+04    1.65060e+04    1.48115e+03   -4.22427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29940e+03    1.40764e+05    4.74214e+05   -2.77385e+04   -3.53440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95815e+04   -2.87370e+06    5.65690e+05   -2.30801e+06    8.75278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.08299e+02    6.81009e+00    4.35786e-06


DD  step 81854999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       81855000   163710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45928e+03    2.41835e+04    1.64027e+04    1.37730e+03   -4.22759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34621e+03    1.41170e+05    4.73151e+05   -2.77354e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96337e+04   -2.87088e+06    5.67362e+05   -2.30352e+06    8.75340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11002e+02   -2.08252e+02    2.98333e+01    4.46013e-06


DD  step 81859999  vol min/aver 0.688  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       81860000   163720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50364e+03    2.41392e+04    1.64658e+04    1.43801e+03   -4.22185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37500e+03    1.40881e+05    4.73875e+05   -2.76382e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97003e+04   -2.86764e+06    5.63332e+05   -2.30431e+06    8.75409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08793e+02   -2.06798e+02    3.70777e+01    4.47829e-06


DD  step 81864999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.594
           Step           Time
       81865000   163730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37750e+03    2.33149e+04    1.65470e+04    1.46028e+03   -4.19704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30797e+03    1.42144e+05    4.75616e+05   -2.77487e+04   -3.53795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91970e+04   -2.87593e+06    5.66470e+05   -2.30946e+06    8.75472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.08452e+02    5.16849e+01    4.41691e-06


DD  step 81869999  vol min/aver 0.682  load imb.: force  4.4%  pme mesh/force 0.588
           Step           Time
       81870000   163740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67084e+03    2.36700e+04    1.65771e+04    1.46630e+03   -4.27285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16825e+03    1.41442e+05    4.73044e+05   -2.77566e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93355e+04   -2.87054e+06    5.65994e+05   -2.30454e+06    8.75544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.08571e+02    3.55702e+01    4.46315e-06


DD  step 81874999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       81875000   163750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53970e+03    2.37888e+04    1.65464e+04    1.55711e+03   -4.31411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24375e+03    1.41377e+05    4.72980e+05   -2.76934e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97105e+04   -2.86731e+06    5.65737e+05   -2.30158e+06    8.75614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.07624e+02    2.76771e+01    4.39848e-06


DD  step 81879999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       81880000   163760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81346e+03    2.38869e+04    1.64018e+04    1.43013e+03   -4.05879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33290e+03    1.41092e+05    4.71593e+05   -2.77283e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95316e+04   -2.86968e+06    5.68373e+05   -2.30131e+06    8.75679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11557e+02   -2.08146e+02   -4.51192e+01    4.46952e-06


DD  step 81884999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       81885000   163770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81560e+03    2.42108e+04    1.64225e+04    1.45209e+03   -4.31330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36386e+03    1.41331e+05    4.73332e+05   -2.77402e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94396e+04   -2.86898e+06    5.67615e+05   -2.30137e+06    8.75747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.08325e+02    1.72242e+01    4.47029e-06


DD  step 81889999  vol min/aver 0.667  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       81890000   163780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67060e+03    2.41523e+04    1.65305e+04    1.40590e+03   -4.16976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06022e+03    1.40946e+05    4.73770e+05   -2.76676e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95422e+04   -2.86807e+06    5.64604e+05   -2.30347e+06    8.75816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.07238e+02    2.20052e+01    4.49794e-06


DD  step 81894999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       81895000   163790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30306e+03    2.41550e+04    1.64333e+04    1.44485e+03   -4.22401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38063e+03    1.40996e+05    4.76014e+05   -2.77040e+04   -3.53422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95519e+04   -2.87187e+06    5.67597e+05   -2.30427e+06    8.75880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11131e+02   -2.07782e+02    4.84029e+01    4.45413e-06


DD  step 81899999  vol min/aver 0.643  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       81900000   163800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41310e+03    2.39879e+04    1.65134e+04    1.39160e+03   -4.19418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18643e+03    1.40729e+05    4.71143e+05   -2.77358e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93194e+04   -2.87075e+06    5.65293e+05   -2.30546e+06    8.75941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.08259e+02   -3.89405e+01    4.31981e-06


DD  step 81904999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       81905000   163810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74505e+03    2.41584e+04    1.66670e+04    1.48184e+03   -4.22850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32020e+03    1.40900e+05    4.74777e+05   -2.77400e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94410e+04   -2.86790e+06    5.67821e+05   -2.30008e+06    8.76019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11254e+02   -2.08322e+02    8.24800e+01    4.33788e-06


DD  step 81909999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       81910000   163820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32937e+03    2.37363e+04    1.63463e+04    1.37508e+03   -4.18424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24656e+03    1.41394e+05    4.73252e+05   -2.77004e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93387e+04   -2.87120e+06    5.66418e+05   -2.30478e+06    8.76084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.07728e+02   -1.38177e+01    4.43091e-06


DD  step 81914999  vol min/aver 0.650  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       81915000   163830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36733e+03    2.45415e+04    1.63425e+04    1.48672e+03   -4.13750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25432e+03    1.41363e+05    4.67627e+05   -2.76597e+04   -3.52506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92535e+04   -2.87063e+06    5.67943e+05   -2.30268e+06    8.76145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11321e+02   -2.07118e+02   -1.08925e+02    4.39205e-06

Writing checkpoint, step 81916200 at Thu Sep 14 01:01:54 2023



DD  step 81919999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       81920000   163840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61695e+03    2.34722e+04    1.66307e+04    1.48416e+03   -4.29131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19960e+03    1.41439e+05    4.74840e+05   -2.76955e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96328e+04   -2.86874e+06    5.66458e+05   -2.30228e+06    8.76216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.07654e+02    4.27614e+01    4.35432e-06


DD  step 81924999  vol min/aver 0.671  load imb.: force  3.8%  pme mesh/force 0.570
           Step           Time
       81925000   163850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60408e+03    2.40948e+04    1.65192e+04    1.34801e+03   -4.26673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22064e+03    1.40947e+05    4.73814e+05   -2.77067e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97252e+04   -2.86886e+06    5.65556e+05   -2.30331e+06    8.76284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.07822e+02    3.69970e+01    4.44955e-06


DD  step 81929999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       81930000   163860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50696e+03    2.36477e+04    1.67882e+04    1.45136e+03   -4.31778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45072e+03    1.41612e+05    4.70996e+05   -2.77021e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95061e+04   -2.86974e+06    5.66379e+05   -2.30336e+06    8.76350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.07754e+02   -1.01659e+01    4.44461e-06


DD  step 81934999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       81935000   163870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47655e+03    2.35987e+04    1.63079e+04    1.40407e+03   -4.19591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18434e+03    1.41185e+05    4.70422e+05   -2.77469e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91753e+04   -2.87340e+06    5.65808e+05   -2.30759e+06    8.76415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.08425e+02   -1.06725e+02    4.41651e-06


DD  step 81939999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       81940000   163880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54554e+03    2.45548e+04    1.65044e+04    1.41351e+03   -4.24224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29225e+03    1.41103e+05    4.76324e+05   -2.77465e+04   -3.53423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95831e+04   -2.87090e+06    5.65686e+05   -2.30521e+06    8.76491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.08420e+02    1.35584e+02    4.43257e-06


DD  step 81944999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       81945000   163890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75179e+03    2.38477e+04    1.62297e+04    1.33574e+03   -4.17375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12298e+03    1.41078e+05    4.71609e+05   -2.77255e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95412e+04   -2.87206e+06    5.63416e+05   -2.30865e+06    8.76552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08839e+02   -2.08104e+02   -2.89406e+01    4.33765e-06


DD  step 81949999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       81950000   163900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62090e+03    2.36947e+04    1.64145e+04    1.42575e+03   -4.14804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18443e+03    1.41639e+05    4.72950e+05   -2.77286e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94615e+04   -2.87217e+06    5.64744e+05   -2.30742e+06    8.76616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.08151e+02   -9.78525e+00    4.37662e-06


DD  step 81954999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       81955000   163910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40306e+03    2.36460e+04    1.62871e+04    1.39605e+03   -4.23232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29086e+03    1.41136e+05    4.74240e+05   -2.77558e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.87248e+06    5.63351e+05   -2.30913e+06    8.76685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08804e+02   -2.08559e+02    6.82785e+01    4.37445e-06


DD  step 81959999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       81960000   163920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62664e+03    2.42377e+04    1.67004e+04    1.51415e+03   -4.20057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26755e+03    1.41038e+05    4.73878e+05   -2.77088e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94359e+04   -2.87036e+06    5.65321e+05   -2.30504e+06    8.76758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.07855e+02    7.63025e+00    4.47385e-06


DD  step 81964999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       81965000   163930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39646e+03    2.37659e+04    1.64287e+04    1.47023e+03   -4.25187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30766e+03    1.41177e+05    4.67243e+05   -2.76913e+04   -3.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95020e+04   -2.86888e+06    5.65998e+05   -2.30289e+06    8.76811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.07592e+02   -9.10751e+01    4.41570e-06


DD  step 81969999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       81970000   163940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68611e+03    2.41373e+04    1.64377e+04    1.49101e+03   -4.19236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26790e+03    1.41093e+05    4.71318e+05   -2.77174e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94130e+04   -2.86856e+06    5.65458e+05   -2.30310e+06    8.76886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.07983e+02   -1.03549e+01    4.36142e-06


DD  step 81974999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       81975000   163950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50134e+03    2.39190e+04    1.65756e+04    1.50056e+03   -4.18641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17149e+03    1.41381e+05    4.71193e+05   -2.77189e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93926e+04   -2.87182e+06    5.65302e+05   -2.30651e+06    8.76954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.08006e+02   -3.15487e+01    4.39962e-06


DD  step 81979999  vol min/aver 0.693  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       81980000   163960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57785e+03    2.41570e+04    1.66166e+04    1.36766e+03   -4.22344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24021e+03    1.41400e+05    4.73178e+05   -2.76504e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97051e+04   -2.87037e+06    5.66357e+05   -2.30401e+06    8.77022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.06980e+02   -9.96918e+00    4.45244e-06


DD  step 81984999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       81985000   163970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35260e+03    2.40015e+04    1.65203e+04    1.41796e+03   -4.35491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29649e+03    1.41161e+05    4.71291e+05   -2.77245e+04   -3.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93491e+04   -2.86928e+06    5.64402e+05   -2.30487e+06    8.77089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.08089e+02    8.16841e+00    4.23737e-06


DD  step 81989999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       81990000   163980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42608e+03    2.38545e+04    1.67094e+04    1.46957e+03   -4.27942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30224e+03    1.41029e+05    4.74028e+05   -2.77244e+04   -3.53142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95809e+04   -2.87103e+06    5.65493e+05   -2.30553e+06    8.77155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.08088e+02    3.83502e+01    4.48748e-06


DD  step 81994999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       81995000   163990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47958e+03    2.41946e+04    1.64912e+04    1.44232e+03   -4.24143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27535e+03    1.40389e+05    4.71555e+05   -2.76977e+04   -3.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94739e+04   -2.86812e+06    5.64081e+05   -2.30404e+06    8.77218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09204e+02   -2.07687e+02   -1.26394e+01    4.47732e-06


DD  step 81999999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       82000000   164000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40570e+03    2.37223e+04    1.65053e+04    1.46728e+03   -4.11335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44451e+03    1.41039e+05    4.68764e+05   -2.77070e+04   -3.52415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97107e+04   -2.86891e+06    5.67320e+05   -2.30159e+06    8.77279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10980e+02   -2.07827e+02   -9.15347e+00    4.47349e-06


DD  step 82004999  vol min/aver 0.645  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       82005000   164010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39329e+03    2.39293e+04    1.66792e+04    1.46395e+03   -4.39297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22817e+03    1.41572e+05    4.75406e+05   -2.77199e+04   -3.53513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94055e+04   -2.87317e+06    5.67187e+05   -2.30598e+06    8.77351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10907e+02   -2.08021e+02    3.69533e+01    4.42295e-06


DD  step 82009999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       82010000   164020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62806e+03    2.40210e+04    1.64309e+04    1.32278e+03   -4.30494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25020e+03    1.40892e+05    4.74523e+05   -2.77496e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94511e+04   -2.87006e+06    5.65634e+05   -2.30443e+06    8.77419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.08466e+02    5.44098e+01    4.44851e-06


DD  step 82014999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       82015000   164030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23039e+03    2.39597e+04    1.66867e+04    1.55979e+03   -4.12178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25884e+03    1.40846e+05    4.74888e+05   -2.77747e+04   -3.53385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94503e+04   -2.87287e+06    5.64451e+05   -2.30842e+06    8.77486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.08843e+02    9.98185e+01    4.49378e-06


DD  step 82019999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       82020000   164040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85700e+03    2.38225e+04    1.64955e+04    1.39057e+03   -4.11229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22078e+03    1.40836e+05    4.69871e+05   -2.76922e+04   -3.52539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97125e+04   -2.86899e+06    5.67091e+05   -2.30190e+06    8.77551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.07605e+02   -9.89325e+01    4.41905e-06


DD  step 82024999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.576
           Step           Time
       82025000   164050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63172e+03    2.44095e+04    1.64576e+04    1.49015e+03   -4.28953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15220e+03    1.40884e+05    4.70169e+05   -2.77157e+04   -3.52529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93623e+04   -2.86874e+06    5.64696e+05   -2.30404e+06    8.77618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.07958e+02   -8.78070e+01    4.40894e-06


DD  step 82029999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       82030000   164060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35566e+03    2.40814e+04    1.65650e+04    1.43393e+03   -4.28834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27716e+03    1.41202e+05    4.73571e+05   -2.77176e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92477e+04   -2.86917e+06    5.66588e+05   -2.30258e+06    8.77680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07986e+02    1.04915e+01    4.37100e-06


DD  step 82034999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       82035000   164070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47990e+03    2.37861e+04    1.67239e+04    1.35715e+03   -4.30902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30319e+03    1.40920e+05    4.71798e+05   -2.77403e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94350e+04   -2.87216e+06    5.65126e+05   -2.30703e+06    8.77748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.08326e+02   -2.79188e+01    4.45090e-06


DD  step 82039999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       82040000   164080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42001e+03    2.39878e+04    1.65619e+04    1.48821e+03   -4.29183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36259e+03    1.41175e+05    4.70219e+05   -2.76613e+04   -3.52483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95844e+04   -2.86798e+06    5.65094e+05   -2.30289e+06    8.77812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.07143e+02   -1.69687e+01    4.41841e-06


DD  step 82044999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       82045000   164090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80258e+03    2.40236e+04    1.64963e+04    1.52323e+03   -4.38091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26024e+03    1.41196e+05    4.72582e+05   -2.77499e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95716e+04   -2.87010e+06    5.67110e+05   -2.30299e+06    8.77880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.08470e+02    1.80583e+01    4.43577e-06

Writing checkpoint, step 82046150 at Thu Sep 14 01:16:54 2023



DD  step 82049999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       82050000   164100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53665e+03    2.36890e+04    1.62150e+04    1.42387e+03   -4.14986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22189e+03    1.41164e+05    4.72763e+05   -2.77266e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92996e+04   -2.87224e+06    5.65021e+05   -2.30722e+06    8.77940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.08120e+02    1.82959e+01    4.37108e-06


DD  step 82054999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       82055000   164110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41321e+03    2.41548e+04    1.63590e+04    1.47167e+03   -4.30498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30569e+03    1.41438e+05    4.70722e+05   -2.77183e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95609e+04   -2.87090e+06    5.66175e+05   -2.30472e+06    8.78009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07997e+02   -4.06090e+01    4.31986e-06


DD  step 82059999  vol min/aver 0.687  load imb.: force  3.8%  pme mesh/force 0.589
           Step           Time
       82060000   164120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35105e+03    2.40907e+04    1.62737e+04    1.45034e+03   -4.23746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20995e+03    1.40549e+05    4.71518e+05   -2.76742e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92394e+04   -2.87276e+06    5.65230e+05   -2.30753e+06    8.78077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.07336e+02   -7.21343e+01    4.47880e-06


DD  step 82064999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       82065000   164130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49148e+03    2.36798e+04    1.65751e+04    1.39022e+03   -4.30722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35536e+03    1.41467e+05    4.71459e+05   -2.77176e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92320e+04   -2.87199e+06    5.65662e+05   -2.30633e+06    8.78140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.07986e+02   -2.76233e+01    4.33799e-06


DD  step 82069999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       82070000   164140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38474e+03    2.41816e+04    1.63820e+04    1.43200e+03   -4.21075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33311e+03    1.41187e+05    4.68970e+05   -2.77078e+04   -3.52484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95829e+04   -2.86931e+06    5.66289e+05   -2.30302e+06    8.78214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.07839e+02   -7.27599e+01    4.41716e-06


DD  step 82074999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       82075000   164150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71985e+03    2.38834e+04    1.64923e+04    1.40174e+03   -4.25717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16318e+03    1.41241e+05    4.70066e+05   -2.76725e+04   -3.52454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96508e+04   -2.86785e+06    5.63588e+05   -2.30426e+06    8.78285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08934e+02   -2.07310e+02   -5.80332e+01    4.34354e-06


DD  step 82079999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       82080000   164160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62948e+03    2.37405e+04    1.63140e+04    1.44600e+03   -4.17446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25580e+03    1.40628e+05    4.73582e+05   -2.77114e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94806e+04   -2.87252e+06    5.66164e+05   -2.30636e+06    8.78344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.07893e+02    2.67036e+00    4.37784e-06


DD  step 82084999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       82085000   164170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55781e+03    2.39321e+04    1.66616e+04    1.48882e+03   -4.43488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15849e+03    1.41216e+05    4.71850e+05   -2.77126e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95909e+04   -2.87240e+06    5.64390e+05   -2.30801e+06    8.78416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.07912e+02   -2.64250e+01    4.36774e-06


DD  step 82089999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       82090000   164180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55073e+03    2.32852e+04    1.65705e+04    1.32095e+03   -4.36827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20985e+03    1.41925e+05    4.73187e+05   -2.76841e+04   -3.53364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93411e+04   -2.87430e+06    5.63358e+05   -2.31094e+06    8.78473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08808e+02   -2.07483e+02   -5.82806e+01    4.35715e-06


DD  step 82094999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       82095000   164190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20115e+03    2.38621e+04    1.66350e+04    1.56907e+03   -4.27200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48654e+03    1.41373e+05    4.73140e+05   -2.77489e+04   -3.53426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94758e+04   -2.87454e+06    5.64878e+05   -2.30966e+06    8.78549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.08455e+02    4.93117e+01    4.41587e-06


DD  step 82099999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       82100000   164200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46452e+03    2.39186e+04    1.64533e+04    1.35249e+03   -4.26747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17536e+03    1.41124e+05    4.74615e+05   -2.76744e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94960e+04   -2.87261e+06    5.64452e+05   -2.30816e+06    8.78614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.07339e+02    1.58240e+01    4.43427e-06


DD  step 82104999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       82105000   164210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48748e+03    2.37424e+04    1.65057e+04    1.43834e+03   -4.18226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24515e+03    1.41694e+05    4.67997e+05   -2.76488e+04   -3.52213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96364e+04   -2.86722e+06    5.65139e+05   -2.30208e+06    8.78678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.06957e+02   -1.10308e+02    4.41521e-06


DD  step 82109999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       82110000   164220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75982e+03    2.39320e+04    1.64538e+04    1.48506e+03   -4.19548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23955e+03    1.41365e+05    4.74416e+05   -2.77229e+04   -3.53240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96824e+04   -2.87099e+06    5.67400e+05   -2.30359e+06    8.78750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11023e+02   -2.08066e+02    5.85189e+01    4.50963e-06


DD  step 82114999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       82115000   164230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41001e+03    2.41514e+04    1.65262e+04    1.39279e+03   -4.21854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27900e+03    1.41861e+05    4.72597e+05   -2.77395e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94362e+04   -2.86955e+06    5.66625e+05   -2.30292e+06    8.78816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.08315e+02    9.43982e+00    4.50180e-06


DD  step 82119999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       82120000   164240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51062e+03    2.41115e+04    1.64358e+04    1.41896e+03   -4.18628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19448e+03    1.41007e+05    4.72629e+05   -2.77043e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94086e+04   -2.87024e+06    5.64831e+05   -2.30541e+06    8.78880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.07786e+02    6.06932e+00    4.40245e-06


DD  step 82124999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       82125000   164250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78864e+03    2.38058e+04    1.64849e+04    1.51442e+03   -4.34918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21107e+03    1.41273e+05    4.69732e+05   -2.77041e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96954e+04   -2.87130e+06    5.66701e+05   -2.30460e+06    8.78946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.07783e+02   -7.33317e+01    4.38090e-06


DD  step 82129999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       82130000   164260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43463e+03    2.44701e+04    1.64983e+04    1.38763e+03   -4.19106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24986e+03    1.40877e+05    4.72369e+05   -2.76829e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.86778e+06    5.64157e+05   -2.30362e+06    8.79017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.07467e+02   -1.51003e+01    4.40383e-06


DD  step 82134999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       82135000   164270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79070e+03    2.37586e+04    1.64050e+04    1.39257e+03   -4.24243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17797e+03    1.41010e+05    4.72672e+05   -2.77091e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95061e+04   -2.87252e+06    5.67077e+05   -2.30544e+06    8.79081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10846e+02   -2.07859e+02   -1.64387e+01    4.59072e-06


DD  step 82139999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       82140000   164280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82750e+03    2.40479e+04    1.64473e+04    1.52260e+03   -4.22971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25885e+03    1.40775e+05    4.73198e+05   -2.77415e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94436e+04   -2.87419e+06    5.66656e+05   -2.30754e+06    8.79153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.08344e+02   -8.39196e+01    4.49012e-06


DD  step 82144999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       82145000   164290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55584e+03    2.38731e+04    1.65033e+04    1.29567e+03   -4.16358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07797e+03    1.41477e+05    4.74246e+05   -2.76746e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97335e+04   -2.86899e+06    5.66209e+05   -2.30278e+06    8.79216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.07341e+02   -2.18177e+01    4.38313e-06


DD  step 82149999  vol min/aver 0.699  load imb.: force 15.0%  pme mesh/force 0.881
           Step           Time
       82150000   164300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75694e+03    2.42536e+04    1.63051e+04    1.40689e+03   -4.15893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26769e+03    1.41091e+05    4.73498e+05   -2.76714e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96721e+04   -2.86948e+06    5.65722e+05   -2.30376e+06    8.79289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.07294e+02    1.40112e+01    4.34370e-06


DD  step 82154999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       82155000   164310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74708e+03    2.36887e+04    1.65304e+04    1.41309e+03   -4.15033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25932e+03    1.41080e+05    4.72089e+05   -2.77459e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93719e+04   -2.87191e+06    5.67687e+05   -2.30422e+06    8.79352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11180e+02   -2.08410e+02   -3.70567e+01    4.30730e-06


DD  step 82159999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       82160000   164320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64183e+03    2.40525e+04    1.64572e+04    1.44356e+03   -4.12219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22086e+03    1.41244e+05    4.72070e+05   -2.76679e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95119e+04   -2.87100e+06    5.64711e+05   -2.30629e+06    8.79422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.07242e+02   -7.79990e+01    4.41388e-06


DD  step 82164999  vol min/aver 0.696  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       82165000   164330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51329e+03    2.36337e+04    1.64002e+04    1.42624e+03   -4.29116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43554e+03    1.41412e+05    4.72874e+05   -2.77120e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94316e+04   -2.87189e+06    5.66661e+05   -2.30523e+06    8.79488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.07902e+02    2.11449e+01    4.23279e-06


DD  step 82169999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       82170000   164340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52219e+03    2.38552e+04    1.67070e+04    1.43356e+03   -4.29235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31377e+03    1.41192e+05    4.71503e+05   -2.77213e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95660e+04   -2.87238e+06    5.66317e+05   -2.30606e+06    8.79558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.08042e+02   -1.18835e+01    4.29576e-06


DD  step 82174999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       82175000   164350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25013e+03    2.43253e+04    1.65816e+04    1.42339e+03   -4.28729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33583e+03    1.41083e+05    4.71218e+05   -2.76823e+04   -3.52702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94667e+04   -2.86931e+06    5.64358e+05   -2.30495e+06    8.79621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.07457e+02   -5.53540e+01    4.43523e-06

Writing checkpoint, step 82175900 at Thu Sep 14 01:31:54 2023



DD  step 82179999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       82180000   164360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68860e+03    2.41953e+04    1.64490e+04    1.27497e+03   -4.31078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27019e+03    1.41306e+05    4.72229e+05   -2.76818e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94595e+04   -2.87061e+06    5.66682e+05   -2.30393e+06    8.79691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.07450e+02   -2.92854e+01    4.40693e-06


DD  step 82184999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       82185000   164370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66727e+03    2.38904e+04    1.63389e+04    1.40783e+03   -4.22061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26116e+03    1.41383e+05    4.71838e+05   -2.77078e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95395e+04   -2.87057e+06    5.64402e+05   -2.30616e+06    8.79759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.07839e+02   -3.13614e+01    4.48424e-06


DD  step 82189999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       82190000   164380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58165e+03    2.36453e+04    1.65060e+04    1.37634e+03   -4.43697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42253e+03    1.41686e+05    4.71783e+05   -2.77131e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96268e+04   -2.87013e+06    5.65509e+05   -2.30462e+06    8.79824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.07918e+02   -1.34022e+01    4.43062e-06


DD  step 82194999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       82195000   164390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53224e+03    2.39168e+04    1.66324e+04    1.45044e+03   -4.32763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38150e+03    1.41641e+05    4.72210e+05   -2.76715e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96538e+04   -2.86930e+06    5.67958e+05   -2.30134e+06    8.79888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11329e+02   -2.07296e+02    5.93442e+00    4.45189e-06


DD  step 82199999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       82200000   164400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72881e+03    2.40116e+04    1.63115e+04    1.38881e+03   -4.24719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26851e+03    1.41207e+05    4.72154e+05   -2.76923e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92873e+04   -2.87337e+06    5.66943e+05   -2.30642e+06    8.79956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10773e+02   -2.07607e+02   -4.39059e+01    4.52683e-06


DD  step 82204999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       82205000   164410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16586e+03    2.37294e+04    1.64882e+04    1.46947e+03   -4.36657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36473e+03    1.41755e+05    4.74324e+05   -2.77695e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93124e+04   -2.87217e+06    5.65637e+05   -2.30654e+06    8.80027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.08765e+02    8.60403e+01    4.24981e-06


DD  step 82209999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       82210000   164420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63095e+03    2.43057e+04    1.64987e+04    1.41967e+03   -4.27026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18521e+03    1.41259e+05    4.71645e+05   -2.77019e+04   -3.52436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95607e+04   -2.86582e+06    5.67210e+05   -2.29861e+06    8.80092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10919e+02   -2.07751e+02    2.53037e+01    4.34170e-06


DD  step 82214999  vol min/aver 0.674  load imb.: force  3.7%  pme mesh/force 0.564
           Step           Time
       82215000   164430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37235e+03    2.38880e+04    1.66888e+04    1.45963e+03   -4.43390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41909e+03    1.41604e+05    4.74545e+05   -2.77366e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96535e+04   -2.86969e+06    5.66813e+05   -2.30288e+06    8.80154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.08271e+02    1.39752e+02    4.48852e-06


DD  step 82219999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       82220000   164440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48409e+03    2.40058e+04    1.65777e+04    1.47886e+03   -4.28174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18956e+03    1.41319e+05    4.73683e+05   -2.76880e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95357e+04   -2.86732e+06    5.65345e+05   -2.30198e+06    8.80225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.07542e+02    3.18878e+01    4.44750e-06


DD  step 82224999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       82225000   164450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56342e+03    2.43523e+04    1.67691e+04    1.50091e+03   -4.42875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27577e+03    1.41221e+05    4.70165e+05   -2.77121e+04   -3.52700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94446e+04   -2.86985e+06    5.67527e+05   -2.30233e+06    8.80295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.07903e+02   -6.08068e+01    4.47786e-06


DD  step 82229999  vol min/aver 0.660  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       82230000   164460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42032e+03    2.38639e+04    1.67839e+04    1.43965e+03   -4.36447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31094e+03    1.41394e+05    4.72382e+05   -2.77283e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95934e+04   -2.87132e+06    5.65283e+05   -2.30603e+06    8.80360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08146e+02   -8.60983e+00    4.40938e-06


DD  step 82234999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.545
           Step           Time
       82235000   164470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34435e+03    2.40066e+04    1.64510e+04    1.42981e+03   -4.43798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30221e+03    1.41583e+05    4.72444e+05   -2.76969e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93004e+04   -2.86893e+06    5.67282e+05   -2.30165e+06    8.80422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10958e+02   -2.07675e+02   -7.86285e+00    4.51898e-06


DD  step 82239999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       82240000   164480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43351e+03    2.43522e+04    1.65985e+04    1.49817e+03   -4.31260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40386e+03    1.41408e+05    4.71543e+05   -2.77162e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93893e+04   -2.86966e+06    5.67253e+05   -2.30241e+06    8.80498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10943e+02   -2.07965e+02    2.87018e+01    4.36806e-06


DD  step 82244999  vol min/aver 0.645  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       82245000   164490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41733e+03    2.37132e+04    1.64238e+04    1.39488e+03   -4.30436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39700e+03    1.40950e+05    4.72571e+05   -2.76960e+04   -3.53247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95277e+04   -2.87408e+06    5.62960e+05   -2.31112e+06    8.80562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08590e+02   -2.07663e+02   -1.59264e+01    4.36504e-06


DD  step 82249999  vol min/aver 0.649  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       82250000   164500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36082e+03    2.39078e+04    1.63959e+04    1.38886e+03   -4.28754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32552e+03    1.40910e+05    4.70278e+05   -2.77909e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94749e+04   -2.87110e+06    5.63968e+05   -2.30713e+06    8.80629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09142e+02   -2.09086e+02   -3.66776e+01    4.36876e-06


DD  step 82254999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       82255000   164510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29194e+03    2.36397e+04    1.66308e+04    1.36860e+03   -4.16773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33484e+03    1.41786e+05    4.70829e+05   -2.76943e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93462e+04   -2.87159e+06    5.63620e+05   -2.30797e+06    8.80694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08951e+02   -2.07636e+02   -3.76571e+01    4.34597e-06


DD  step 82259999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       82260000   164520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37366e+03    2.45338e+04    1.66895e+04    1.50790e+03   -4.37876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27186e+03    1.40728e+05    4.74344e+05   -2.77035e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94658e+04   -2.87037e+06    5.66698e+05   -2.30367e+06    8.80762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.07775e+02    7.18201e+01    4.38085e-06


DD  step 82264999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       82265000   164530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65412e+03    2.38255e+04    1.66439e+04    1.43611e+03   -4.32744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32111e+03    1.41268e+05    4.72829e+05   -2.77326e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94183e+04   -2.87154e+06    5.66587e+05   -2.30495e+06    8.80829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.08211e+02   -1.20406e+00    4.46157e-06


DD  step 82269999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       82270000   164540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55811e+03    2.38388e+04    1.65792e+04    1.48396e+03   -4.31379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20011e+03    1.41225e+05    4.76071e+05   -2.76784e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96359e+04   -2.86910e+06    5.66744e+05   -2.30236e+06    8.80892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.07399e+02    3.37501e+01    4.48602e-06


DD  step 82274999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       82275000   164550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56242e+03    2.42927e+04    1.65118e+04    1.41896e+03   -4.42220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26676e+03    1.41232e+05    4.74257e+05   -2.77206e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98209e+04   -2.86892e+06    5.66450e+05   -2.30247e+06    8.80960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.08031e+02    3.06695e+01    4.49410e-06


DD  step 82279999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       82280000   164560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63126e+03    2.40911e+04    1.63191e+04    1.35426e+03   -4.15093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33625e+03    1.40793e+05    4.75289e+05   -2.76987e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.86837e+06    5.65918e+05   -2.30245e+06    8.81028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.07703e+02    6.22076e+01    4.30637e-06


DD  step 82284999  vol min/aver 0.655  load imb.: force  3.6%  pme mesh/force 0.557
           Step           Time
       82285000   164570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52020e+03    2.40424e+04    1.63261e+04    1.43149e+03   -4.18973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23533e+03    1.41072e+05    4.72819e+05   -2.77115e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95352e+04   -2.87310e+06    5.65044e+05   -2.30806e+06    8.81097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.07894e+02   -2.05354e+01    4.32871e-06


DD  step 82289999  vol min/aver 0.654  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       82290000   164580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31036e+03    2.40559e+04    1.65745e+04    1.51515e+03   -4.27055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23375e+03    1.41105e+05    4.72850e+05   -2.76738e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95243e+04   -2.86833e+06    5.65788e+05   -2.30254e+06    8.81158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.07330e+02    7.12695e+00    4.35736e-06


DD  step 82294999  vol min/aver 0.641  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       82295000   164590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57085e+03    2.40477e+04    1.66752e+04    1.41285e+03   -4.28294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24365e+03    1.40779e+05    4.70211e+05   -2.76986e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96102e+04   -2.87123e+06    5.65919e+05   -2.30531e+06    8.81231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.07701e+02   -7.70221e+01    4.35039e-06


DD  step 82299999  vol min/aver 0.678  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       82300000   164600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57181e+03    2.39648e+04    1.64981e+04    1.44104e+03   -4.30602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30463e+03    1.40881e+05    4.71824e+05   -2.77472e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96819e+04   -2.86843e+06    5.65092e+05   -2.30334e+06    8.81291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.08429e+02    5.05911e+01    4.52716e-06


DD  step 82304999  vol min/aver 0.666  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       82305000   164610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68870e+03    2.37481e+04    1.64694e+04    1.46395e+03   -4.27287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36113e+03    1.40900e+05    4.73817e+05   -2.77398e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95877e+04   -2.87231e+06    5.64623e+05   -2.30768e+06    8.81361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.08319e+02    3.09485e+01    4.30687e-06

Writing checkpoint, step 82305600 at Thu Sep 14 01:46:54 2023



DD  step 82309999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       82310000   164620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75027e+03    2.37108e+04    1.65411e+04    1.47357e+03   -4.21741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21539e+03    1.41047e+05    4.70454e+05   -2.77021e+04   -3.52457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94366e+04   -2.86786e+06    5.64980e+05   -2.30288e+06    8.81427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.07753e+02   -5.64423e+01    4.43216e-06


DD  step 82314999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       82315000   164630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56803e+03    2.38641e+04    1.66237e+04    1.40618e+03   -4.33273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31399e+03    1.40915e+05    4.73379e+05   -2.76548e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95882e+04   -2.86980e+06    5.66558e+05   -2.30324e+06    8.81494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.07046e+02   -1.96494e+01    4.29119e-06


DD  step 82319999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       82320000   164640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55912e+03    2.39342e+04    1.64610e+04    1.41863e+03   -4.29394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19388e+03    1.41115e+05    4.70736e+05   -2.76829e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87142e+06    5.64340e+05   -2.30708e+06    8.81562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.07466e+02   -4.11424e+01    4.54016e-06


DD  step 82324999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       82325000   164650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56227e+03    2.36958e+04    1.62676e+04    1.51238e+03   -4.38007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28890e+03    1.40884e+05    4.73683e+05   -2.77138e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96467e+04   -2.86957e+06    5.63385e+05   -2.30619e+06    8.81630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08822e+02   -2.07929e+02    1.35468e+01    4.35848e-06


DD  step 82329999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       82330000   164660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52399e+03    2.41443e+04    1.66570e+04    1.42077e+03   -4.30462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32427e+03    1.41228e+05    4.71954e+05   -2.77267e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95108e+04   -2.87204e+06    5.65127e+05   -2.30692e+06    8.81698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.08122e+02   -3.80344e+01    4.49276e-06


DD  step 82334999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       82335000   164670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19521e+03    2.41839e+04    1.63801e+04    1.43851e+03   -4.39653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30107e+03    1.40827e+05    4.68930e+05   -2.76631e+04   -3.52549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94509e+04   -2.87084e+06    5.65680e+05   -2.30516e+06    8.81762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.07169e+02   -9.92305e+01    4.36424e-06


DD  step 82339999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       82340000   164680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43485e+03    2.41180e+04    1.66574e+04    1.49367e+03   -4.25315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14029e+03    1.41062e+05    4.70190e+05   -2.77067e+04   -3.52529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.86878e+06    5.62952e+05   -2.30583e+06    8.81832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08585e+02   -2.07823e+02   -4.13724e+01    4.45074e-06


DD  step 82344999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       82345000   164690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60840e+03    2.36182e+04    1.63470e+04    1.35293e+03   -4.26704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27349e+03    1.40764e+05    4.73127e+05   -2.77313e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93433e+04   -2.87275e+06    5.63217e+05   -2.30953e+06    8.81902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08730e+02   -2.08191e+02   -3.03036e+01    4.41502e-06


DD  step 82349999  vol min/aver 0.637  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       82350000   164700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40087e+03    2.42198e+04    1.64658e+04    1.39141e+03   -4.37327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36319e+03    1.41477e+05    4.72670e+05   -2.76793e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94642e+04   -2.87086e+06    5.66224e+05   -2.30464e+06    8.81965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.07413e+02    1.68161e+01    4.37234e-06


DD  step 82354999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       82355000   164710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62710e+03    2.38931e+04    1.64071e+04    1.35733e+03   -4.27322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09301e+03    1.41575e+05    4.72434e+05   -2.77122e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96946e+04   -2.86971e+06    5.64997e+05   -2.30471e+06    8.82037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.07905e+02   -3.78328e+01    4.46129e-06


DD  step 82359999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       82360000   164720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64345e+03    2.42079e+04    1.64026e+04    1.39417e+03   -4.28370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30761e+03    1.41183e+05    4.72725e+05   -2.77297e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93380e+04   -2.87279e+06    5.64878e+05   -2.30791e+06    8.82102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.08167e+02   -6.62843e+00    4.46529e-06


DD  step 82364999  vol min/aver 0.649  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       82365000   164730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49242e+03    2.39946e+04    1.64811e+04    1.50561e+03   -4.23147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26042e+03    1.41049e+05    4.69964e+05   -2.76911e+04   -3.52599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94950e+04   -2.86967e+06    5.64304e+05   -2.30537e+06    8.82164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09326e+02   -2.07588e+02   -7.59450e+01    4.42558e-06


DD  step 82369999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       82370000   164740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31475e+03    2.42778e+04    1.64695e+04    1.36809e+03   -4.24103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33864e+03    1.41680e+05    4.75642e+05   -2.76568e+04   -3.53381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94330e+04   -2.87118e+06    5.64838e+05   -2.30634e+06    8.82236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.07075e+02    9.71333e+00    4.34868e-06


DD  step 82374999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       82375000   164750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26866e+03    2.34835e+04    1.65291e+04    1.46406e+03   -4.27521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37195e+03    1.41660e+05    4.72151e+05   -2.77302e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95451e+04   -2.87187e+06    5.65588e+05   -2.30628e+06    8.82300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.08175e+02   -2.56645e+00    4.42964e-06


DD  step 82379999  vol min/aver 0.660  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       82380000   164760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57497e+03    2.38325e+04    1.65502e+04    1.54303e+03   -4.36420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31252e+03    1.41555e+05    4.74424e+05   -2.76961e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96576e+04   -2.86960e+06    5.65880e+05   -2.30372e+06    8.82374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.07664e+02    4.24216e+01    4.41389e-06


DD  step 82384999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       82385000   164770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31778e+03    2.37964e+04    1.66272e+04    1.35108e+03   -4.29385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26587e+03    1.42106e+05    4.74359e+05   -2.77191e+04   -3.53452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94988e+04   -2.87321e+06    5.66049e+05   -2.30716e+06    8.82436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.08008e+02    4.89719e+01    4.41919e-06


DD  step 82389999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       82390000   164780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61856e+03    2.38042e+04    1.64609e+04    1.42701e+03   -4.31710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25470e+03    1.41835e+05    4.72771e+05   -2.77328e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93306e+04   -2.87234e+06    5.64225e+05   -2.30811e+06    8.82501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.08213e+02   -1.38225e+00    4.36022e-06


DD  step 82394999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       82395000   164790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26046e+03    2.38494e+04    1.64664e+04    1.43649e+03   -4.29791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35954e+03    1.41717e+05    4.67575e+05   -2.76805e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95696e+04   -2.87074e+06    5.65099e+05   -2.30564e+06    8.82567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.07430e+02   -1.44899e+02    4.55847e-06


DD  step 82399999  vol min/aver 0.655  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       82400000   164800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64558e+03    2.40745e+04    1.64038e+04    1.44277e+03   -4.24858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41169e+03    1.41442e+05    4.71716e+05   -2.77509e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94191e+04   -2.87180e+06    5.65749e+05   -2.30605e+06    8.82641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08486e+02    4.58588e-01    4.37370e-06


DD  step 82404999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       82405000   164810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70291e+03    2.42229e+04    1.63195e+04    1.37898e+03   -4.21742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25766e+03    1.41832e+05    4.72135e+05   -2.76838e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96255e+04   -2.86991e+06    5.66034e+05   -2.30387e+06    8.82708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.07480e+02    9.91444e+00    4.50390e-06


DD  step 82409999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       82410000   164820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66408e+03    2.40326e+04    1.65368e+04    1.43542e+03   -4.32807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27577e+03    1.41491e+05    4.72553e+05   -2.77168e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96543e+04   -2.86811e+06    5.66393e+05   -2.30171e+06    8.82777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.07974e+02    1.63032e+01    4.62214e-06


DD  step 82414999  vol min/aver 0.701  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       82415000   164830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38670e+03    2.38665e+04    1.65221e+04    1.41833e+03   -4.22956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17962e+03    1.41359e+05    4.71504e+05   -2.76688e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95173e+04   -2.87317e+06    5.65969e+05   -2.30720e+06    8.82840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.07255e+02   -4.29398e+01    4.31297e-06


DD  step 82419999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       82420000   164840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81819e+03    2.41231e+04    1.65803e+04    1.33351e+03   -4.32741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18640e+03    1.41893e+05    4.73162e+05   -2.76924e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94378e+04   -2.86991e+06    5.65855e+05   -2.30405e+06    8.82910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07609e+02    6.19637e+00    4.36977e-06


DD  step 82424999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       82425000   164850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53557e+03    2.40295e+04    1.66396e+04    1.49691e+03   -4.33461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33288e+03    1.41574e+05    4.71630e+05   -2.76774e+04   -3.52653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92271e+04   -2.86808e+06    5.67297e+05   -2.30078e+06    8.82973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10967e+02   -2.07384e+02   -2.71059e+01    4.55846e-06


DD  step 82429999  vol min/aver 0.727  load imb.: force  3.8%  pme mesh/force 0.564
           Step           Time
       82430000   164860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39730e+03    2.39046e+04    1.64219e+04    1.48205e+03   -4.22429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23536e+03    1.41306e+05    4.77514e+05   -2.77423e+04   -3.53491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94211e+04   -2.87120e+06    5.67076e+05   -2.30412e+06    8.83044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10846e+02   -2.08356e+02    1.47089e+02    4.31746e-06


DD  step 82434999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       82435000   164870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74727e+03    2.42406e+04    1.67342e+04    1.45476e+03   -4.21516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30936e+03    1.41962e+05    4.71379e+05   -2.77440e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94636e+04   -2.86782e+06    5.66834e+05   -2.30098e+06    8.83112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10713e+02   -2.08382e+02    4.20667e+01    4.43584e-06

Writing checkpoint, step 82435400 at Thu Sep 14 02:01:54 2023



DD  step 82439999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       82440000   164880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68221e+03    2.38810e+04    1.66709e+04    1.43078e+03   -4.19965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37470e+03    1.41411e+05    4.72413e+05   -2.77094e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94426e+04   -2.87170e+06    5.65735e+05   -2.30597e+06    8.83178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.07864e+02   -9.96622e+00    4.37947e-06


DD  step 82444999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       82445000   164890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39992e+03    2.40062e+04    1.64519e+04    1.38897e+03   -4.24306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17191e+03    1.41765e+05    4.72862e+05   -2.77058e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94168e+04   -2.87321e+06    5.66269e+05   -2.30694e+06    8.83241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.07810e+02   -4.57817e+01    4.42601e-06


DD  step 82449999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       82450000   164900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47590e+03    2.35750e+04    1.65562e+04    1.28534e+03   -4.29190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27313e+03    1.41844e+05    4.71169e+05   -2.77493e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94847e+04   -2.87210e+06    5.65982e+05   -2.30611e+06    8.83304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.08462e+02    1.17454e+01    4.40121e-06


DD  step 82454999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       82455000   164910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40050e+03    2.41659e+04    1.65241e+04    1.46557e+03   -4.31732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17079e+03    1.41803e+05    4.71719e+05   -2.77607e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93193e+04   -2.87316e+06    5.64962e+05   -2.30820e+06    8.83374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.08632e+02    1.05562e+00    4.43554e-06


DD  step 82459999  vol min/aver 0.706  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       82460000   164920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45487e+03    2.42485e+04    1.64075e+04    1.36162e+03   -4.32327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24976e+03    1.41214e+05    4.70439e+05   -2.76918e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94706e+04   -2.87338e+06    5.65182e+05   -2.30820e+06    8.83438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.07600e+02   -1.02559e+02    4.36290e-06


DD  step 82464999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       82465000   164930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43998e+03    2.39124e+04    1.64932e+04    1.44070e+03   -4.28488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25063e+03    1.41375e+05    4.71918e+05   -2.77344e+04   -3.52814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94474e+04   -2.86988e+06    5.65880e+05   -2.30400e+06    8.83504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.08238e+02    2.49213e+01    4.50092e-06


DD  step 82469999  vol min/aver 0.663  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       82470000   164940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26147e+03    2.41968e+04    1.65595e+04    1.39002e+03   -4.21111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41768e+03    1.41707e+05    4.73222e+05   -2.77276e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95090e+04   -2.87200e+06    5.65254e+05   -2.30674e+06    8.83575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08135e+02    6.28947e+01    4.26218e-06


DD  step 82474999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       82475000   164950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46979e+03    2.36647e+04    1.67385e+04    1.35151e+03   -4.28649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24731e+03    1.41876e+05    4.72889e+05   -2.76925e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95405e+04   -2.86990e+06    5.65317e+05   -2.30459e+06    8.83641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07610e+02    2.20413e+00    4.33339e-06


DD  step 82479999  vol min/aver 0.704  load imb.: force  3.5%  pme mesh/force 0.555
           Step           Time
       82480000   164960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32870e+03    2.40912e+04    1.66032e+04    1.42810e+03   -4.33359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22944e+03    1.41347e+05    4.75590e+05   -2.77148e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95473e+04   -2.87116e+06    5.65767e+05   -2.30539e+06    8.83707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.07943e+02    7.75538e+01    4.35074e-06


DD  step 82484999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       82485000   164970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48883e+03    2.42310e+04    1.64542e+04    1.44133e+03   -4.24898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26317e+03    1.41849e+05    4.72455e+05   -2.77137e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94765e+04   -2.87093e+06    5.66015e+05   -2.30491e+06    8.83772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.07927e+02   -2.49861e+01    4.31115e-06


DD  step 82489999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       82490000   164980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56472e+03    2.38339e+04    1.65624e+04    1.36880e+03   -4.29253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33907e+03    1.41865e+05    4.69779e+05   -2.77028e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92762e+04   -2.87092e+06    5.66335e+05   -2.30458e+06    8.83838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.07764e+02   -7.82833e+01    4.50866e-06


DD  step 82494999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       82495000   164990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68968e+03    2.39509e+04    1.66752e+04    1.44857e+03   -4.32183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20265e+03    1.41110e+05    4.72640e+05   -2.76895e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93188e+04   -2.87158e+06    5.65544e+05   -2.30604e+06    8.83907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.07565e+02   -1.60792e+01    4.36304e-06


DD  step 82499999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       82500000   165000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50659e+03    2.39831e+04    1.65261e+04    1.52129e+03   -4.20282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31217e+03    1.41930e+05    4.76503e+05   -2.76902e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97381e+04   -2.86945e+06    5.65306e+05   -2.30415e+06    8.83974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.07575e+02    1.11373e+02    4.41532e-06


DD  step 82504999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       82505000   165010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26301e+03    2.36969e+04    1.63718e+04    1.37325e+03   -4.26153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25140e+03    1.41869e+05    4.73837e+05   -2.77109e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93482e+04   -2.87248e+06    5.65585e+05   -2.30690e+06    8.84037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.07885e+02   -6.30540e+00    4.36634e-06


DD  step 82509999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       82510000   165020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46482e+03    2.40184e+04    1.65895e+04    1.52211e+03   -4.32148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18270e+03    1.41179e+05    4.73301e+05   -2.76976e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96700e+04   -2.87171e+06    5.63097e+05   -2.30861e+06    8.84108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08665e+02   -2.07686e+02   -2.70340e+00    4.41253e-06


DD  step 82514999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       82515000   165030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76197e+03    2.44262e+04    1.64033e+04    1.38796e+03   -4.29991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22028e+03    1.41032e+05    4.71848e+05   -2.76913e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95210e+04   -2.87196e+06    5.66345e+05   -2.30561e+06    8.84172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.07591e+02   -3.64377e+01    4.34504e-06


DD  step 82519999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       82520000   165040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33078e+03    2.35352e+04    1.64305e+04    1.39118e+03   -4.35334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27821e+03    1.41704e+05    4.74525e+05   -2.76864e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95544e+04   -2.87043e+06    5.66274e+05   -2.30416e+06    8.84230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.07519e+02    7.46067e+01    4.41945e-06


DD  step 82524999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.562
           Step           Time
       82525000   165050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38699e+03    2.41053e+04    1.65288e+04    1.42985e+03   -4.32900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37462e+03    1.41924e+05    4.74777e+05   -2.77227e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94113e+04   -2.87206e+06    5.66077e+05   -2.30598e+06    8.84304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.08063e+02    7.71039e+01    4.38449e-06


DD  step 82529999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       82530000   165060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43767e+03    2.46324e+04    1.64123e+04    1.50201e+03   -4.33679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37424e+03    1.41558e+05    4.72558e+05   -2.77092e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95992e+04   -2.86975e+06    5.67964e+05   -2.30178e+06    8.84371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11332e+02   -2.07860e+02    5.70656e+00    4.42604e-06


DD  step 82534999  vol min/aver 0.688  load imb.: force  3.9%  pme mesh/force 0.561
           Step           Time
       82535000   165070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74546e+03    2.38263e+04    1.65118e+04    1.47242e+03   -4.17574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24995e+03    1.41228e+05    4.72639e+05   -2.77160e+04   -3.52795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96208e+04   -2.86855e+06    5.67370e+05   -2.30118e+06    8.84441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11007e+02   -2.07962e+02    4.77795e+01    4.35422e-06


DD  step 82539999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       82540000   165080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46861e+03    2.40322e+04    1.64087e+04    1.39635e+03   -4.20719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19221e+03    1.41520e+05    4.70800e+05   -2.77224e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95932e+04   -2.87112e+06    5.66972e+05   -2.30415e+06    8.84506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10789e+02   -2.08058e+02   -7.69260e+01    4.42841e-06


DD  step 82544999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       82545000   165090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50753e+03    2.36393e+04    1.64170e+04    1.50594e+03   -4.28915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33058e+03    1.41976e+05    4.72642e+05   -2.77461e+04   -3.53541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95945e+04   -2.87583e+06    5.64015e+05   -2.31181e+06    8.84580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09168e+02   -2.08414e+02   -1.56808e+01    4.36312e-06


DD  step 82549999  vol min/aver 0.657  load imb.: force  1.7%  pme mesh/force 0.563
           Step           Time
       82550000   165100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38168e+03    2.36726e+04    1.67157e+04    1.47212e+03   -4.23115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29053e+03    1.41269e+05    4.76464e+05   -2.76790e+04   -3.53421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94818e+04   -2.87137e+06    5.66028e+05   -2.30534e+06    8.84640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.07407e+02    8.77293e+01    4.44023e-06


DD  step 82554999  vol min/aver 0.666  load imb.: force 14.6%  pme mesh/force 0.900
           Step           Time
       82555000   165110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73771e+03    2.36002e+04    1.66303e+04    1.39747e+03   -4.22110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32966e+03    1.41245e+05    4.76175e+05   -2.77467e+04   -3.53435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94944e+04   -2.87171e+06    5.66374e+05   -2.30534e+06    8.84706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.08422e+02    7.26594e+01    4.43463e-06


DD  step 82559999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       82560000   165120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68351e+03    2.41640e+04    1.65960e+04    1.44608e+03   -4.40928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20480e+03    1.42057e+05    4.70407e+05   -2.76798e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95984e+04   -2.86703e+06    5.67332e+05   -2.29970e+06    8.84772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10986e+02   -2.07420e+02   -5.16444e+01    4.46460e-06


DD  step 82564999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       82565000   165130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25301e+03    2.42497e+04    1.65197e+04    1.45823e+03   -4.29666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30421e+03    1.41264e+05    4.73681e+05   -2.76768e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94466e+04   -2.86889e+06    5.65549e+05   -2.30334e+06    8.84840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.07375e+02    2.79353e+01    4.53288e-06

Writing checkpoint, step 82565050 at Thu Sep 14 02:16:54 2023



DD  step 82569999  vol min/aver 0.689  load imb.: force  1.9%  pme mesh/force 0.550
           Step           Time
       82570000   165140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50265e+03    2.36969e+04    1.65886e+04    1.40532e+03   -4.33692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22993e+03    1.41104e+05    4.71660e+05   -2.76994e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93979e+04   -2.87226e+06    5.64394e+05   -2.30787e+06    8.84905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.07713e+02   -7.01357e+01    4.41532e-06


DD  step 82574999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       82575000   165150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60022e+03    2.36828e+04    1.66709e+04    1.53583e+03   -4.22175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16909e+03    1.41355e+05    4.74045e+05   -2.77234e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93637e+04   -2.87250e+06    5.68433e+05   -2.30406e+06    8.84970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11590e+02   -2.08073e+02    1.90836e+00    4.41419e-06


DD  step 82579999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       82580000   165160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42632e+03    2.37087e+04    1.64542e+04    1.41785e+03   -4.31559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23094e+03    1.41571e+05    4.74193e+05   -2.77637e+04   -3.53501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95186e+04   -2.87457e+06    5.62846e+05   -2.31173e+06    8.85049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08527e+02   -2.08677e+02    3.64044e+01    4.46595e-06


DD  step 82584999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       82585000   165170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74721e+03    2.42539e+04    1.66402e+04    1.43476e+03   -4.21482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24181e+03    1.40931e+05    4.73552e+05   -2.76799e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95758e+04   -2.86938e+06    5.67452e+05   -2.30193e+06    8.85113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11051e+02   -2.07421e+02    3.46478e+01    4.46229e-06


DD  step 82589999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       82590000   165180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43072e+03    2.33298e+04    1.66158e+04    1.38694e+03   -4.31683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28497e+03    1.41350e+05    4.74912e+05   -2.77177e+04   -3.53596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93548e+04   -2.87533e+06    5.65525e+05   -2.30980e+06    8.85176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.07987e+02    7.27443e+00    4.37631e-06


DD  step 82594999  vol min/aver 0.653  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       82595000   165190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52473e+03    2.39674e+04    1.64692e+04    1.43183e+03   -4.18301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39925e+03    1.40937e+05    4.75014e+05   -2.77383e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93659e+04   -2.86986e+06    5.66043e+05   -2.30382e+06    8.85251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.08296e+02    1.19308e+02    4.50347e-06


DD  step 82599999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       82600000   165200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50863e+03    2.41392e+04    1.64521e+04    1.41403e+03   -4.19094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46791e+03    1.41008e+05    4.73892e+05   -2.77154e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92787e+04   -2.87045e+06    5.65806e+05   -2.30465e+06    8.85314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.07953e+02    4.19060e+01    4.34860e-06


DD  step 82604999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       82605000   165210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39493e+03    2.33708e+04    1.66144e+04    1.29760e+03   -4.19617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32281e+03    1.41789e+05    4.72801e+05   -2.76938e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95010e+04   -2.87159e+06    5.63039e+05   -2.30855e+06    8.85376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08633e+02   -2.07630e+02   -1.56924e+01    4.46434e-06


DD  step 82609999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       82610000   165220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39989e+03    2.41255e+04    1.65587e+04    1.40595e+03   -4.21704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25299e+03    1.41054e+05    4.73105e+05   -2.77483e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94461e+04   -2.87075e+06    5.65140e+05   -2.30561e+06    8.85445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.08447e+02    1.36546e+01    4.60479e-06


DD  step 82614999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       82615000   165230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75981e+03    2.38703e+04    1.65056e+04    1.36497e+03   -4.31590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20164e+03    1.41768e+05    4.72390e+05   -2.76752e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95505e+04   -2.86849e+06    5.64421e+05   -2.30407e+06    8.85517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09390e+02   -2.07350e+02   -1.54802e+01    4.54106e-06


DD  step 82619999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       82620000   165240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44260e+03    2.38975e+04    1.66919e+04    1.35598e+03   -4.34653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39104e+03    1.41461e+05    4.71651e+05   -2.77414e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91582e+04   -2.87123e+06    5.66350e+05   -2.30488e+06    8.85576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.08342e+02    1.23883e+01    4.46325e-06


DD  step 82624999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       82625000   165250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50343e+03    2.42907e+04    1.65052e+04    1.38644e+03   -4.38179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42617e+03    1.41095e+05    4.70526e+05   -2.77409e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93844e+04   -2.87005e+06    5.64464e+05   -2.30558e+06    8.85648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.08335e+02   -1.81055e+01    4.42153e-06


DD  step 82629999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       82630000   165260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50610e+03    2.38438e+04    1.64001e+04    1.36985e+03   -4.25976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30657e+03    1.41182e+05    4.73600e+05   -2.77249e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95371e+04   -2.87138e+06    5.66375e+05   -2.30500e+06    8.85716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.08096e+02    2.97030e+01    4.49244e-06


DD  step 82634999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       82635000   165270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49319e+03    2.39386e+04    1.63974e+04    1.33397e+03   -4.25073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23078e+03    1.41017e+05    4.72214e+05   -2.77181e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95625e+04   -2.87043e+06    5.66006e+05   -2.30442e+06    8.85779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.07993e+02   -3.70561e+00    4.42531e-06


DD  step 82639999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       82640000   165280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74525e+03    2.37462e+04    1.66144e+04    1.44005e+03   -4.31924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12912e+03    1.41268e+05    4.75660e+05   -2.77032e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94170e+04   -2.87144e+06    5.64188e+05   -2.30725e+06    8.85853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.07770e+02   -1.27370e+01    4.41115e-06


DD  step 82644999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       82645000   165290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46869e+03    2.36015e+04    1.65249e+04    1.41861e+03   -4.19856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21571e+03    1.40956e+05    4.72621e+05   -2.76516e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94278e+04   -2.87389e+06    5.65254e+05   -2.30863e+06    8.85913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.06998e+02   -6.39183e+01    4.36814e-06


DD  step 82649999  vol min/aver 0.717  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       82650000   165300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50748e+03    2.38537e+04    1.65862e+04    1.43014e+03   -4.20696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34628e+03    1.40814e+05    4.72316e+05   -2.77071e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93765e+04   -2.87128e+06    5.68266e+05   -2.30301e+06    8.85977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11498e+02   -2.07829e+02   -1.79031e+01    4.52016e-06


DD  step 82654999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       82655000   165310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58593e+03    2.39731e+04    1.66635e+04    1.39529e+03   -4.27520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26869e+03    1.41092e+05    4.73155e+05   -2.77342e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92916e+04   -2.86949e+06    5.67104e+05   -2.30239e+06    8.86053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10861e+02   -2.08235e+02    1.06537e+01    4.40848e-06


DD  step 82659999  vol min/aver 0.699  load imb.: force  1.5%  pme mesh/force 0.559
           Step           Time
       82660000   165320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29101e+03    2.42483e+04    1.65874e+04    1.42688e+03   -4.30866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31581e+03    1.41159e+05    4.73795e+05   -2.77528e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94058e+04   -2.87058e+06    5.66001e+05   -2.30458e+06    8.86117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.08514e+02    1.03280e+02    4.50018e-06


DD  step 82664999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       82665000   165330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22234e+03    2.37647e+04    1.64739e+04    1.36325e+03   -4.11839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23699e+03    1.41252e+05    4.73407e+05   -2.77448e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92410e+04   -2.87148e+06    5.67064e+05   -2.30442e+06    8.86177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.08394e+02    6.55788e+01    4.41526e-06


DD  step 82669999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       82670000   165340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66832e+03    2.39796e+04    1.65021e+04    1.43798e+03   -4.25218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30078e+03    1.40974e+05    4.69885e+05   -2.77022e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95062e+04   -2.86902e+06    5.65652e+05   -2.30336e+06    8.86249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.07755e+02   -8.80438e+01    4.50847e-06


DD  step 82674999  vol min/aver 0.704  load imb.: force  3.9%  pme mesh/force 0.561
           Step           Time
       82675000   165350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25935e+03    2.39523e+04    1.65007e+04    1.46201e+03   -4.26917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32725e+03    1.41340e+05    4.71426e+05   -2.76680e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95085e+04   -2.86755e+06    5.67847e+05   -2.29970e+06    8.86314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11268e+02   -2.07243e+02    2.62309e+01    4.50437e-06


DD  step 82679999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       82680000   165360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53469e+03    2.38624e+04    1.64798e+04    1.44126e+03   -4.34242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35586e+03    1.41227e+05    4.74572e+05   -2.77577e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95953e+04   -2.86958e+06    5.65862e+05   -2.30372e+06    8.86387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.08587e+02    9.53744e+01    4.46005e-06


DD  step 82684999  vol min/aver 0.717  load imb.: force  4.0%  pme mesh/force 0.571
           Step           Time
       82685000   165370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40000e+03    2.37404e+04    1.64611e+04    1.43520e+03   -4.31918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19290e+03    1.41206e+05    4.71958e+05   -2.76919e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94599e+04   -2.87151e+06    5.66597e+05   -2.30491e+06    8.86448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.07601e+02   -4.70251e+01    4.40234e-06


DD  step 82689999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       82690000   165380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67703e+03    2.40340e+04    1.65637e+04    1.50008e+03   -4.32412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27446e+03    1.40861e+05    4.70906e+05   -2.76839e+04   -3.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96080e+04   -2.86658e+06    5.65238e+05   -2.30134e+06    8.86520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.07481e+02   -2.34981e+01    4.41396e-06

Writing checkpoint, step 82694900 at Thu Sep 14 02:31:54 2023



DD  step 82694999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       82695000   165390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50241e+03    2.37401e+04    1.70317e+04    1.44366e+03   -4.31253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41118e+03    1.41350e+05    4.71358e+05   -2.77670e+04   -3.52691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95072e+04   -2.86865e+06    5.65232e+05   -2.30342e+06    8.86584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.08728e+02    4.07681e+01    4.51902e-06


DD  step 82699999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       82700000   165400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53461e+03    2.40602e+04    1.63709e+04    1.41571e+03   -4.27147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26594e+03    1.41285e+05    4.72729e+05   -2.76995e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94448e+04   -2.87288e+06    5.63670e+05   -2.30921e+06    8.86653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.07714e+02   -4.03852e+01    4.46569e-06


DD  step 82704999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       82705000   165410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16234e+03    2.45739e+04    1.63520e+04    1.44056e+03   -4.27907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38033e+03    1.41497e+05    4.75405e+05   -2.76946e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95541e+04   -2.86752e+06    5.65105e+05   -2.30242e+06    8.86724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.07641e+02    9.81272e+01    4.47689e-06


DD  step 82709999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       82710000   165420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49986e+03    2.41600e+04    1.64883e+04    1.47682e+03   -4.27222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13869e+03    1.41251e+05    4.69827e+05   -2.77331e+04   -3.52634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94102e+04   -2.87009e+06    5.65556e+05   -2.30454e+06    8.86790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.08219e+02   -5.26095e+01    4.33213e-06


DD  step 82714999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       82715000   165430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64267e+03    2.35678e+04    1.64929e+04    1.32561e+03   -4.19519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36853e+03    1.41199e+05    4.72458e+05   -2.76987e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96237e+04   -2.87028e+06    5.64720e+05   -2.30556e+06    8.86852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.07702e+02   -2.31577e+01    4.40378e-06


DD  step 82719999  vol min/aver 0.716  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       82720000   165440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34922e+03    2.38376e+04    1.63793e+04    1.36735e+03   -4.14145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26267e+03    1.41213e+05    4.72895e+05   -2.77410e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96895e+04   -2.87011e+06    5.64239e+05   -2.30587e+06    8.86920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09291e+02   -2.08337e+02    3.78485e+01    4.46639e-06


DD  step 82724999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.559
           Step           Time
       82725000   165450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61395e+03    2.38620e+04    1.65021e+04    1.43834e+03   -4.18916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34668e+03    1.41365e+05    4.70769e+05   -2.77366e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93206e+04   -2.87023e+06    5.63660e+05   -2.30657e+06    8.86989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08973e+02   -2.08271e+02   -2.21115e+00    4.40771e-06


DD  step 82729999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       82730000   165460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85994e+03    2.39063e+04    1.65387e+04    1.49529e+03   -4.21208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08801e+03    1.41238e+05    4.71299e+05   -2.76855e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94724e+04   -2.87168e+06    5.64311e+05   -2.30737e+06    8.87052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.07505e+02   -6.56051e+01    4.44687e-06


DD  step 82734999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       82735000   165470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54267e+03    2.37265e+04    1.64697e+04    1.44493e+03   -4.17084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20221e+03    1.41557e+05    4.70360e+05   -2.77275e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95455e+04   -2.87063e+06    5.65244e+05   -2.30538e+06    8.87117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.08134e+02   -7.23205e+01    4.29236e-06


DD  step 82739999  vol min/aver 0.702  load imb.: force  1.7%  pme mesh/force 0.562
           Step           Time
       82740000   165480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59198e+03    2.37876e+04    1.64343e+04    1.44145e+03   -4.21431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22446e+03    1.41792e+05    4.72601e+05   -2.76993e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93832e+04   -2.87200e+06    5.64891e+05   -2.30711e+06    8.87185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.07712e+02   -7.91921e+01    4.45959e-06


DD  step 82744999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       82745000   165490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40713e+03    2.36464e+04    1.65707e+04    1.48305e+03   -4.22240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30526e+03    1.41801e+05    4.73514e+05   -2.77312e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95931e+04   -2.87280e+06    5.64144e+05   -2.30865e+06    8.87253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.08190e+02    8.09113e-01    4.38585e-06


DD  step 82749999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       82750000   165500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58939e+03    2.37073e+04    1.66326e+04    1.38506e+03   -4.24675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35628e+03    1.41335e+05    4.69724e+05   -2.76859e+04   -3.52443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95433e+04   -2.86809e+06    5.64762e+05   -2.30333e+06    8.87319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.07511e+02   -8.70388e+01    4.34298e-06


DD  step 82754999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       82755000   165510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36986e+03    2.41966e+04    1.65427e+04    1.45368e+03   -4.17455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26703e+03    1.41281e+05    4.73767e+05   -2.77161e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93322e+04   -2.87024e+06    5.65691e+05   -2.30455e+06    8.87387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.07964e+02    1.73684e+01    4.38259e-06


DD  step 82759999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       82760000   165520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47192e+03    2.39258e+04    1.64822e+04    1.46773e+03   -4.20861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21840e+03    1.41488e+05    4.71802e+05   -2.77219e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96117e+04   -2.86841e+06    5.64678e+05   -2.30373e+06    8.87456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.08051e+02    1.49101e+01    4.34916e-06


DD  step 82764999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       82765000   165530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62192e+03    2.40254e+04    1.67878e+04    1.42664e+03   -4.43205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34383e+03    1.41391e+05    4.73396e+05   -2.77034e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93498e+04   -2.86971e+06    5.66818e+05   -2.30290e+06    8.87520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.07773e+02    2.58457e+01    4.47151e-06


DD  step 82769999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       82770000   165540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60898e+03    2.38585e+04    1.65215e+04    1.44052e+03   -4.28455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19944e+03    1.41462e+05    4.71734e+05   -2.77372e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93134e+04   -2.87310e+06    5.64179e+05   -2.30892e+06    8.87590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.08280e+02   -1.92363e+01    4.27924e-06


DD  step 82774999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       82775000   165550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54804e+03    2.34447e+04    1.64994e+04    1.47256e+03   -4.31347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36973e+03    1.41540e+05    4.75566e+05   -2.77236e+04   -3.53388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92969e+04   -2.87218e+06    5.63374e+05   -2.30881e+06    8.87660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08817e+02   -2.08075e+02    5.05545e+01    4.40106e-06


DD  step 82779999  vol min/aver 0.683  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       82780000   165560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51571e+03    2.38556e+04    1.64622e+04    1.36233e+03   -4.18922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37955e+03    1.41572e+05    4.73285e+05   -2.76885e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94901e+04   -2.87077e+06    5.67649e+05   -2.30312e+06    8.87719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11160e+02   -2.07549e+02    2.78639e+00    4.52893e-06


DD  step 82784999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       82785000   165570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40292e+03    2.35887e+04    1.64967e+04    1.43349e+03   -4.17702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46459e+03    1.41923e+05    4.71784e+05   -2.76883e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96157e+04   -2.87186e+06    5.65837e+05   -2.30602e+06    8.87787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.07546e+02   -1.32156e+01    4.26692e-06


DD  step 82789999  vol min/aver 0.629  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       82790000   165580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46568e+03    2.41050e+04    1.66485e+04    1.37002e+03   -4.21010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24667e+03    1.41120e+05    4.71869e+05   -2.77148e+04   -3.53264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94249e+04   -2.87431e+06    5.66928e+05   -2.30738e+06    8.87854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.07944e+02   -1.85438e+01    4.29345e-06


DD  step 82794999  vol min/aver 0.670  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       82795000   165590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10699e+03    2.39361e+04    1.65274e+04    1.47331e+03   -4.22940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31270e+03    1.41505e+05    4.72881e+05   -2.77784e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94785e+04   -2.87293e+06    5.64975e+05   -2.30796e+06    8.87924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09694e+02   -2.08898e+02    4.58920e+01    4.40748e-06


DD  step 82799999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       82800000   165600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32920e+03    2.40167e+04    1.64543e+04    1.43808e+03   -4.22791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39111e+03    1.41748e+05    4.74065e+05   -2.77335e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94300e+04   -2.86878e+06    5.66895e+05   -2.30189e+06    8.87984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.08225e+02    1.15180e+02    4.33235e-06


DD  step 82804999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       82805000   165610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54081e+03    2.41213e+04    1.66396e+04    1.56335e+03   -4.24377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14315e+03    1.41945e+05    4.70931e+05   -2.76907e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96457e+04   -2.86837e+06    5.65714e+05   -2.30265e+06    8.88056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.07582e+02   -2.00742e+00    4.45539e-06


DD  step 82809999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       82810000   165620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65616e+03    2.33759e+04    1.64777e+04    1.46992e+03   -4.12386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26999e+03    1.40840e+05    4.73998e+05   -2.77305e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92641e+04   -2.87183e+06    5.64625e+05   -2.30720e+06    8.88119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.08179e+02    9.46075e+00    4.41997e-06


DD  step 82814999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       82815000   165630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42856e+03    2.34643e+04    1.64521e+04    1.51412e+03   -4.28075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17063e+03    1.41326e+05    4.72077e+05   -2.77223e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94146e+04   -2.87181e+06    5.65715e+05   -2.30609e+06    8.88179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.08057e+02   -1.93244e+01    4.43159e-06


DD  step 82819999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       82820000   165640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62973e+03    2.40581e+04    1.66005e+04    1.40528e+03   -4.33731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23918e+03    1.41300e+05    4.71401e+05   -2.77187e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94205e+04   -2.87167e+06    5.66368e+05   -2.30531e+06    8.88252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.08002e+02   -2.09413e+01    4.60168e-06

Writing checkpoint, step 82824700 at Thu Sep 14 02:46:54 2023



DD  step 82824999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       82825000   165650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69939e+03    2.37881e+04    1.65740e+04    1.37571e+03   -4.41252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33164e+03    1.41536e+05    4.77462e+05   -2.77126e+04   -3.53529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94310e+04   -2.87121e+06    5.66956e+05   -2.30426e+06    8.88317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.07911e+02    1.32042e+02    4.53552e-06


DD  step 82829999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       82830000   165660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67220e+03    2.38884e+04    1.66441e+04    1.38422e+03   -4.31776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33442e+03    1.41644e+05    4.74737e+05   -2.77394e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93850e+04   -2.86960e+06    5.66502e+05   -2.30310e+06    8.88391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.08313e+02    7.30517e+01    4.47951e-06


DD  step 82834999  vol min/aver 0.634  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       82835000   165670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44539e+03    2.38659e+04    1.64064e+04    1.37601e+03   -4.05625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24194e+03    1.41545e+05    4.72509e+05   -2.76754e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91796e+04   -2.87051e+06    5.63713e+05   -2.30680e+06    8.88457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09002e+02   -2.07354e+02   -4.29994e+00    4.53656e-06


DD  step 82839999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       82840000   165680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51395e+03    2.41742e+04    1.64357e+04    1.42967e+03   -4.07571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27758e+03    1.41051e+05    4.71052e+05   -2.76559e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95829e+04   -2.86971e+06    5.65314e+05   -2.30440e+06    8.88519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.07062e+02   -6.44404e+01    4.56039e-06


DD  step 82844999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       82845000   165690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64575e+03    2.39792e+04    1.65570e+04    1.53719e+03   -4.20292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15339e+03    1.41146e+05    4.72422e+05   -2.76589e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94463e+04   -2.86759e+06    5.65177e+05   -2.30242e+06    8.88587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07107e+02   -2.20501e+01    4.32352e-06


DD  step 82849999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       82850000   165700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62585e+03    2.39179e+04    1.66130e+04    1.38425e+03   -4.24646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27943e+03    1.40909e+05    4.71190e+05   -2.77081e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93901e+04   -2.87024e+06    5.64949e+05   -2.30529e+06    8.88661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.07843e+02   -2.20181e+01    4.39181e-06


DD  step 82854999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       82855000   165710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57623e+03    2.38082e+04    1.65511e+04    1.45449e+03   -4.31393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14850e+03    1.41578e+05    4.73191e+05   -2.77684e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96008e+04   -2.87205e+06    5.65844e+05   -2.30620e+06    8.88725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.08748e+02    2.57495e+01    4.53727e-06


DD  step 82859999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       82860000   165720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35474e+03    2.39700e+04    1.65541e+04    1.41004e+03   -4.32307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24495e+03    1.41639e+05    4.73331e+05   -2.77757e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94756e+04   -2.87340e+06    5.65072e+05   -2.30833e+06    8.88791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.08858e+02    2.17455e+01    4.41943e-06


DD  step 82864999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       82865000   165730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59125e+03    2.41667e+04    1.66298e+04    1.41025e+03   -4.33224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28405e+03    1.41000e+05    4.72380e+05   -2.77120e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93691e+04   -2.87410e+06    5.66035e+05   -2.30807e+06    8.88854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.07902e+02   -2.83768e+01    4.45524e-06


DD  step 82869999  vol min/aver 0.662  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       82870000   165740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51386e+03    2.36076e+04    1.66029e+04    1.41247e+03   -4.28410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18780e+03    1.41604e+05    4.74234e+05   -2.76719e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95915e+04   -2.86982e+06    5.65460e+05   -2.30436e+06    8.88923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.07302e+02    1.34580e+01    4.48979e-06


DD  step 82874999  vol min/aver 0.644  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       82875000   165750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12568e+03    2.41036e+04    1.66142e+04    1.49141e+03   -4.25265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24433e+03    1.41172e+05    4.71593e+05   -2.76628e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94550e+04   -2.87036e+06    5.65851e+05   -2.30451e+06    8.88992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.07166e+02   -3.72787e-01    4.44982e-06


DD  step 82879999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       82880000   165760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68277e+03    2.39394e+04    1.63936e+04    1.40948e+03   -4.22810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15269e+03    1.40774e+05    4.73210e+05   -2.76888e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94997e+04   -2.87139e+06    5.63669e+05   -2.30772e+06    8.89065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08978e+02   -2.07555e+02   -4.34299e+01    4.37215e-06


DD  step 82884999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       82885000   165770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47892e+03    2.39746e+04    1.63143e+04    1.41147e+03   -4.32598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39041e+03    1.41042e+05    4.74998e+05   -2.77469e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97456e+04   -2.87194e+06    5.64685e+05   -2.30726e+06    8.89132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.08426e+02    7.28254e+01    4.31254e-06


DD  step 82889999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       82890000   165780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24351e+03    2.37469e+04    1.63691e+04    1.39236e+03   -4.26917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30550e+03    1.41254e+05    4.75221e+05   -2.77753e+04   -3.53426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95089e+04   -2.87326e+06    5.63822e+05   -2.30944e+06    8.89200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09062e+02   -2.08851e+02    6.24743e+01    4.40714e-06


DD  step 82894999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       82895000   165790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47665e+03    2.39000e+04    1.67131e+04    1.47434e+03   -4.37748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25785e+03    1.41065e+05    4.72368e+05   -2.76898e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95299e+04   -2.87002e+06    5.66107e+05   -2.30391e+06    8.89262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.07570e+02    2.02859e+01    4.41808e-06


DD  step 82899999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       82900000   165800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45578e+03    2.37007e+04    1.66715e+04    1.44267e+03   -4.24512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32102e+03    1.41376e+05    4.74303e+05   -2.77598e+04   -3.53378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94815e+04   -2.87303e+06    5.67041e+05   -2.30599e+06    8.89328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10826e+02   -2.08618e+02    5.87793e+01    4.48422e-06


DD  step 82904999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       82905000   165810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36121e+03    2.40567e+04    1.67906e+04    1.41664e+03   -4.28514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25283e+03    1.41250e+05    4.70013e+05   -2.76751e+04   -3.52456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93052e+04   -2.86808e+06    5.67057e+05   -2.30102e+06    8.89395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.07350e+02   -5.35060e+01    4.50235e-06


DD  step 82909999  vol min/aver 0.712  load imb.: force  4.0%  pme mesh/force 0.561
           Step           Time
       82910000   165820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48061e+03    2.38660e+04    1.65432e+04    1.35033e+03   -4.26388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34583e+03    1.41130e+05    4.73689e+05   -2.77596e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94318e+04   -2.86916e+06    5.64693e+05   -2.30447e+06    8.89468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.08616e+02    7.20070e+01    4.47809e-06


DD  step 82914999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       82915000   165830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54105e+03    2.36689e+04    1.65914e+04    1.42537e+03   -4.30233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26851e+03    1.41364e+05    4.72083e+05   -2.76843e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97167e+04   -2.86973e+06    5.65746e+05   -2.30399e+06    8.89529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.07486e+02   -4.73345e+01    4.47895e-06


DD  step 82919999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       82920000   165840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61437e+03    2.39903e+04    1.65316e+04    1.44476e+03   -4.45887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28579e+03    1.41746e+05    4.70887e+05   -2.77446e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96081e+04   -2.87012e+06    5.65860e+05   -2.30426e+06    8.89605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.08391e+02   -4.71602e+01    4.63036e-06


DD  step 82924999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       82925000   165850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71661e+03    2.36358e+04    1.65577e+04    1.45360e+03   -4.24749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21710e+03    1.41147e+05    4.71208e+05   -2.76948e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94955e+04   -2.87074e+06    5.65926e+05   -2.30481e+06    8.89668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.07645e+02   -6.60303e+01    4.44871e-06


DD  step 82929999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       82930000   165860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29488e+03    2.40443e+04    1.62759e+04    1.38175e+03   -4.19691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41708e+03    1.41641e+05    4.73938e+05   -2.77202e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95391e+04   -2.87231e+06    5.62591e+05   -2.30972e+06    8.89735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08387e+02   -2.08025e+02    4.19761e+01    4.42263e-06


DD  step 82934999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       82935000   165870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20628e+03    2.38344e+04    1.66475e+04    1.46394e+03   -4.29874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28545e+03    1.41223e+05    4.72551e+05   -2.76696e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95889e+04   -2.87235e+06    5.66463e+05   -2.30589e+06    8.89797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.07266e+02   -1.48014e+01    4.38175e-06


DD  step 82939999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       82940000   165880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41842e+03    2.39130e+04    1.66289e+04    1.43012e+03   -4.27495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31604e+03    1.41461e+05    4.71112e+05   -2.76741e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95435e+04   -2.87026e+06    5.66816e+05   -2.30345e+06    8.89865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.07335e+02   -1.23809e+01    4.44118e-06


DD  step 82944999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       82945000   165890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50251e+03    2.37893e+04    1.65105e+04    1.42473e+03   -4.32868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27869e+03    1.41491e+05    4.73836e+05   -2.77149e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93268e+04   -2.87108e+06    5.66624e+05   -2.30446e+06    8.89931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.07945e+02    8.99048e-02    4.38426e-06


DD  step 82949999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       82950000   165900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44787e+03    2.38516e+04    1.65399e+04    1.45767e+03   -4.16710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27252e+03    1.41590e+05    4.73863e+05   -2.76913e+04   -3.53349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94339e+04   -2.87289e+06    5.63229e+05   -2.30966e+06    8.90005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08737e+02   -2.07592e+02   -9.77876e+00    4.51516e-06

Writing checkpoint, step 82954500 at Thu Sep 14 03:01:54 2023



DD  step 82954999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       82955000   165910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09418e+03    2.42724e+04    1.66042e+04    1.41024e+03   -4.31847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22125e+03    1.41359e+05    4.69526e+05   -2.76945e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95174e+04   -2.86995e+06    5.63215e+05   -2.30673e+06    8.90068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08729e+02   -2.07640e+02   -5.39605e+01    4.44847e-06


DD  step 82959999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       82960000   165920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44424e+03    2.40495e+04    1.64370e+04    1.51439e+03   -4.31214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24979e+03    1.41685e+05    4.71211e+05   -2.76823e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94471e+04   -2.86841e+06    5.66031e+05   -2.30238e+06    8.90137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.07457e+02   -1.23977e+01    4.54523e-06


DD  step 82964999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       82965000   165930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66241e+03    2.38699e+04    1.65383e+04    1.41652e+03   -4.23951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28168e+03    1.41436e+05    4.76364e+05   -2.77295e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97812e+04   -2.86938e+06    5.67139e+05   -2.30224e+06    8.90199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.08165e+02    9.75101e+01    4.60900e-06


DD  step 82969999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       82970000   165940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54595e+03    2.38586e+04    1.65675e+04    1.46084e+03   -4.21293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22236e+03    1.41686e+05    4.72076e+05   -2.76867e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93489e+04   -2.86833e+06    5.64791e+05   -2.30354e+06    8.90266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.07523e+02    2.48559e+01    4.63404e-06


DD  step 82974999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       82975000   165950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46229e+03    2.37857e+04    1.63437e+04    1.50655e+03   -4.21021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42388e+03    1.41517e+05    4.70672e+05   -2.76583e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92941e+04   -2.87041e+06    5.64464e+05   -2.30595e+06    8.90334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.07098e+02   -9.14013e+01    4.46763e-06


DD  step 82979999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       82980000   165960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40876e+03    2.39870e+04    1.66596e+04    1.46072e+03   -4.25953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35844e+03    1.41455e+05    4.75145e+05   -2.77422e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95878e+04   -2.87139e+06    5.64924e+05   -2.30646e+06    8.90399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.08355e+02    9.44061e+01    4.63976e-06


DD  step 82984999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.550
           Step           Time
       82985000   165970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66786e+03    2.42870e+04    1.67663e+04    1.35692e+03   -4.38061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32789e+03    1.41265e+05    4.70900e+05   -2.76642e+04   -3.52345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96464e+04   -2.86527e+06    5.66450e+05   -2.29882e+06    8.90466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.07186e+02   -1.43196e+01    4.64484e-06


DD  step 82989999  vol min/aver 0.665  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       82990000   165980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61270e+03    2.39221e+04    1.65090e+04    1.39459e+03   -4.26121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13946e+03    1.41345e+05    4.73733e+05   -2.77350e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93854e+04   -2.87020e+06    5.66622e+05   -2.30358e+06    8.90533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.08247e+02    1.86117e+01    4.48242e-06


DD  step 82994999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       82995000   165990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50393e+03    2.41685e+04    1.66417e+04    1.45192e+03   -4.23459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34087e+03    1.41492e+05    4.73819e+05   -2.76838e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94451e+04   -2.87021e+06    5.69295e+05   -2.30092e+06    8.90598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12062e+02   -2.07480e+02    5.79844e+01    4.48249e-06


DD  step 82999999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       83000000   166000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65538e+03    2.37754e+04    1.66869e+04    1.44238e+03   -4.34600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17598e+03    1.41971e+05    4.72228e+05   -2.77434e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95808e+04   -2.87027e+06    5.64747e+05   -2.30552e+06    8.90670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.08373e+02   -3.55243e+01    4.43051e-06


DD  step 83004999  vol min/aver 0.680  load imb.: force  4.1%  pme mesh/force 0.578
           Step           Time
       83005000   166010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70266e+03    2.39359e+04    1.64473e+04    1.47418e+03   -4.25744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01909e+03    1.41629e+05    4.72974e+05   -2.76938e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95161e+04   -2.86941e+06    5.64123e+05   -2.30528e+06    8.90737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.07629e+02    3.41019e-01    4.55507e-06


DD  step 83009999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       83010000   166020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21099e+03    2.37077e+04    1.64638e+04    1.43250e+03   -4.14589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26543e+03    1.41359e+05    4.74312e+05   -2.77333e+04   -3.53431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93848e+04   -2.87405e+06    5.64579e+05   -2.30947e+06    8.90803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.08222e+02    2.47257e+01    4.40151e-06


DD  step 83014999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       83015000   166030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25151e+03    2.34931e+04    1.65101e+04    1.35539e+03   -4.30671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44444e+03    1.42144e+05    4.71855e+05   -2.76455e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96580e+04   -2.87117e+06    5.64415e+05   -2.30675e+06    8.90867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.06907e+02   -1.96533e+01    4.50028e-06


DD  step 83019999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       83020000   166040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73521e+03    2.40266e+04    1.65423e+04    1.49659e+03   -4.35760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22762e+03    1.40860e+05    4.74914e+05   -2.77201e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93003e+04   -2.86958e+06    5.64523e+05   -2.30506e+06    8.90937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.08024e+02    5.18694e+01    4.42563e-06


DD  step 83024999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       83025000   166050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39028e+03    2.36545e+04    1.66793e+04    1.46973e+03   -4.32562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18361e+03    1.42047e+05    4.72156e+05   -2.76819e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94389e+04   -2.87153e+06    5.65805e+05   -2.30573e+06    8.90999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.07451e+02   -6.25097e+01    4.58294e-06


DD  step 83029999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       83030000   166060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43440e+03    2.44150e+04    1.64454e+04    1.38286e+03   -4.25100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31650e+03    1.41555e+05    4.69564e+05   -2.77603e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93554e+04   -2.87381e+06    5.66786e+05   -2.30702e+06    8.91072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10686e+02   -2.08627e+02   -6.84722e+01    4.53236e-06


DD  step 83034999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       83035000   166070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28766e+03    2.37231e+04    1.64813e+04    1.28307e+03   -4.18349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39147e+03    1.41999e+05    4.71655e+05   -2.77548e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95870e+04   -2.87145e+06    5.65957e+05   -2.30550e+06    8.91139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.08543e+02    6.08377e+01    4.63652e-06


DD  step 83039999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       83040000   166080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50697e+03    2.38080e+04    1.64907e+04    1.43809e+03   -4.28904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28935e+03    1.41674e+05    4.72027e+05   -2.77081e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95689e+04   -2.86870e+06    5.65486e+05   -2.30321e+06    8.91207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.07843e+02    2.97981e+01    4.59331e-06


DD  step 83044999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       83045000   166090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51867e+03    2.42185e+04    1.67389e+04    1.42337e+03   -4.32996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19462e+03    1.41179e+05    4.73298e+05   -2.76601e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93815e+04   -2.86962e+06    5.67134e+05   -2.30248e+06    8.91274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.07125e+02   -5.98987e+00    4.53067e-06


DD  step 83049999  vol min/aver 0.664  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       83050000   166100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50849e+03    2.42434e+04    1.66052e+04    1.45122e+03   -4.26281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33893e+03    1.41040e+05    4.71453e+05   -2.76987e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95867e+04   -2.87001e+06    5.65363e+05   -2.30464e+06    8.91338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.07702e+02    3.12756e+00    4.57650e-06


DD  step 83054999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       83055000   166110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58073e+03    2.36772e+04    1.66216e+04    1.51764e+03   -4.28436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24168e+03    1.41398e+05    4.71341e+05   -2.76893e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95913e+04   -2.86942e+06    5.65093e+05   -2.30433e+06    8.91406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.07562e+02   -5.23948e+01    4.59896e-06


DD  step 83059999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       83060000   166120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71326e+03    2.39594e+04    1.64717e+04    1.43784e+03   -4.29886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29077e+03    1.42198e+05    4.72963e+05   -2.76876e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95599e+04   -2.86923e+06    5.65841e+05   -2.30339e+06    8.91474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.07537e+02   -1.52187e+01    4.54684e-06


DD  step 83064999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       83065000   166130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50027e+03    2.39426e+04    1.64391e+04    1.36865e+03   -4.29488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39193e+03    1.41682e+05    4.71143e+05   -2.76708e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95583e+04   -2.86694e+06    5.66806e+05   -2.30013e+06    8.91538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.07285e+02    1.96643e+01    4.59666e-06


DD  step 83069999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.562
           Step           Time
       83070000   166140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59881e+03    2.33853e+04    1.62506e+04    1.41678e+03   -4.15823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21511e+03    1.41274e+05    4.76843e+05   -2.77309e+04   -3.53652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94459e+04   -2.87398e+06    5.67693e+05   -2.30629e+06    8.91603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11184e+02   -2.08186e+02    4.58375e+01    4.46227e-06


DD  step 83074999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       83075000   166150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60295e+03    2.40770e+04    1.64985e+04    1.46154e+03   -4.29187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24686e+03    1.41315e+05    4.71880e+05   -2.77388e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94685e+04   -2.86957e+06    5.65378e+05   -2.30419e+06    8.91670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.08304e+02   -3.92378e+01    4.51629e-06


DD  step 83079999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       83080000   166160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38876e+03    2.45201e+04    1.65057e+04    1.53088e+03   -4.25037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26954e+03    1.41532e+05    4.71171e+05   -2.76745e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94783e+04   -2.86845e+06    5.64150e+05   -2.30430e+06    8.91740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09241e+02   -2.07341e+02   -2.90519e+01    4.61900e-06

Writing checkpoint, step 83084500 at Thu Sep 14 03:16:54 2023



DD  step 83084999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       83085000   166170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22462e+03    2.39165e+04    1.66883e+04    1.44023e+03   -4.26780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34828e+03    1.41346e+05    4.74322e+05   -2.77581e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94134e+04   -2.87274e+06    5.64106e+05   -2.30863e+06    8.91805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.08593e+02    5.61918e+01    4.58156e-06


DD  step 83089999  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       83090000   166180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70150e+03    2.36731e+04    1.64109e+04    1.35887e+03   -4.17767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21339e+03    1.41464e+05    4.75400e+05   -2.77542e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96548e+04   -2.86947e+06    5.65329e+05   -2.30414e+06    8.91868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.08534e+02    1.12382e+02    4.73655e-06


DD  step 83094999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       83095000   166190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73726e+03    2.40222e+04    1.65080e+04    1.46382e+03   -4.18642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16163e+03    1.41135e+05    4.75051e+05   -2.76899e+04   -3.53357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93369e+04   -2.87203e+06    5.65789e+05   -2.30624e+06    8.91937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.07572e+02    7.17638e+00    4.62501e-06


DD  step 83099999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       83100000   166200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34290e+03    2.38031e+04    1.65839e+04    1.47493e+03   -4.29023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43670e+03    1.41335e+05    4.72286e+05   -2.77163e+04   -3.52814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92736e+04   -2.86961e+06    5.63243e+05   -2.30637e+06    8.92000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08744e+02   -2.07967e+02    3.76878e+00    4.67135e-06


DD  step 83104999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       83105000   166210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35572e+03    2.40330e+04    1.65669e+04    1.52570e+03   -4.20361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39489e+03    1.41316e+05    4.71762e+05   -2.77468e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95212e+04   -2.86970e+06    5.65335e+05   -2.30437e+06    8.92067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.08423e+02    3.13933e+01    4.48459e-06


DD  step 83109999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       83110000   166220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82839e+03    2.34859e+04    1.66752e+04    1.35433e+03   -4.32875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10027e+03    1.41660e+05    4.72993e+05   -2.77051e+04   -3.53015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94881e+04   -2.87060e+06    5.64532e+05   -2.30607e+06    8.92135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07798e+02   -6.40437e+01    4.63978e-06


DD  step 83114999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       83115000   166230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82950e+03    2.38994e+04    1.66924e+04    1.49087e+03   -4.25890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27318e+03    1.41526e+05    4.68721e+05   -2.76855e+04   -3.52495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92817e+04   -2.86919e+06    5.69394e+05   -2.29979e+06    8.92200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.07505e+02   -9.39838e+01    4.73933e-06


DD  step 83119999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       83120000   166240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59855e+03    2.35457e+04    1.63507e+04    1.43024e+03   -4.21899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28533e+03    1.41206e+05    4.73624e+05   -2.77651e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95228e+04   -2.86912e+06    5.65324e+05   -2.30380e+06    8.92265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.08699e+02    9.50569e+01    4.61930e-06


DD  step 83124999  vol min/aver 0.710  load imb.: force  3.7%  pme mesh/force 0.562
           Step           Time
       83125000   166250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09658e+03    2.40170e+04    1.64057e+04    1.38517e+03   -4.18880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28781e+03    1.41071e+05    4.73936e+05   -2.76938e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93926e+04   -2.87001e+06    5.64735e+05   -2.30527e+06    8.92336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.07629e+02    4.86725e+01    4.50486e-06


DD  step 83129999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       83130000   166260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63580e+03    2.45169e+04    1.65883e+04    1.44396e+03   -4.35891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29942e+03    1.41500e+05    4.70758e+05   -2.76758e+04   -3.52434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95427e+04   -2.86609e+06    5.66443e+05   -2.29965e+06    8.92408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.07359e+02   -1.27011e+01    4.60175e-06


DD  step 83134999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       83135000   166270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27059e+03    2.42383e+04    1.64867e+04    1.37741e+03   -4.25850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26504e+03    1.41550e+05    4.76626e+05   -2.77447e+04   -3.53495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93834e+04   -2.87176e+06    5.65968e+05   -2.30579e+06    8.92469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.08392e+02    1.49271e+02    4.59609e-06


DD  step 83139999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       83140000   166280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50014e+03    2.42856e+04    1.65628e+04    1.33206e+03   -4.31533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20403e+03    1.41319e+05    4.71343e+05   -2.76880e+04   -3.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95155e+04   -2.86783e+06    5.65127e+05   -2.30270e+06    8.92538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.07543e+02    1.70213e+01    4.56701e-06


DD  step 83144999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       83145000   166290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51857e+03    2.36876e+04    1.64401e+04    1.52147e+03   -4.25380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21533e+03    1.41289e+05    4.73971e+05   -2.77399e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93605e+04   -2.87159e+06    5.63383e+05   -2.30821e+06    8.92609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08822e+02   -2.08321e+02    4.75434e+01    4.59020e-06


DD  step 83149999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       83150000   166300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77918e+03    2.39821e+04    1.66203e+04    1.52560e+03   -4.27700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20134e+03    1.40912e+05    4.73850e+05   -2.76841e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94162e+04   -2.86933e+06    5.67767e+05   -2.30157e+06    8.92670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11224e+02   -2.07484e+02    4.69113e+00    4.51806e-06


DD  step 83154999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       83155000   166310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50005e+03    2.36676e+04    1.65270e+04    1.37084e+03   -4.29574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29559e+03    1.41395e+05    4.72227e+05   -2.76710e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94320e+04   -2.86976e+06    5.64098e+05   -2.30566e+06    8.92738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.07288e+02   -4.72899e+01    4.50254e-06


DD  step 83159999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       83160000   166320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46970e+03    2.36298e+04    1.65421e+04    1.47131e+03   -4.34924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27966e+03    1.41289e+05    4.74486e+05   -2.76554e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95230e+04   -2.86861e+06    5.65684e+05   -2.30293e+06    8.92804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.07054e+02    1.38163e+01    4.48723e-06


DD  step 83164999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       83165000   166330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43552e+03    2.40092e+04    1.63576e+04    1.48012e+03   -4.13601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28405e+03    1.41423e+05    4.73141e+05   -2.77324e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92170e+04   -2.87077e+06    5.65185e+05   -2.30558e+06    8.92872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.08207e+02    2.56333e+01    4.56444e-06


DD  step 83169999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.579
           Step           Time
       83170000   166340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51443e+03    2.39499e+04    1.66023e+04    1.36105e+03   -4.42439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36475e+03    1.41447e+05    4.73434e+05   -2.77200e+04   -3.53302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93516e+04   -2.87314e+06    5.64952e+05   -2.30819e+06    8.92934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.08023e+02    2.40123e+01    4.50812e-06


DD  step 83174999  vol min/aver 0.685  load imb.: force  3.4%  pme mesh/force 0.552
           Step           Time
       83175000   166350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35402e+03    2.38019e+04    1.64046e+04    1.39730e+03   -4.36897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46136e+03    1.41491e+05    4.72989e+05   -2.77659e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93643e+04   -2.87237e+06    5.64236e+05   -2.30814e+06    8.93006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09289e+02   -2.08711e+02    5.41236e+01    4.61278e-06


DD  step 83179999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       83180000   166360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81601e+03    2.42127e+04    1.66097e+04    1.43877e+03   -4.37544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27254e+03    1.41206e+05    4.73965e+05   -2.76497e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95656e+04   -2.86793e+06    5.65408e+05   -2.30252e+06    8.93075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.06970e+02    1.94624e+01    4.48503e-06


DD  step 83184999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       83185000   166370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57771e+03    2.37926e+04    1.65670e+04    1.44151e+03   -4.26375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27836e+03    1.41561e+05    4.75945e+05   -2.77739e+04   -3.53381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94851e+04   -2.87120e+06    5.66358e+05   -2.30484e+06    8.93139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.08831e+02    1.22017e+02    4.66603e-06


DD  step 83189999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       83190000   166380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46460e+03    2.38169e+04    1.65402e+04    1.39916e+03   -4.33972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34874e+03    1.40879e+05    4.70853e+05   -2.77181e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96363e+04   -2.86979e+06    5.64974e+05   -2.30481e+06    8.93205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.07993e+02   -4.76447e+01    4.60609e-06


DD  step 83194999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       83195000   166390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52772e+03    2.38488e+04    1.65387e+04    1.39887e+03   -4.30130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25261e+03    1.41041e+05    4.73595e+05   -2.77265e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94832e+04   -2.87310e+06    5.66444e+05   -2.30666e+06    8.93274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.08119e+02    2.16511e+01    4.61043e-06


DD  step 83199999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       83200000   166400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37588e+03    2.40746e+04    1.64822e+04    1.42290e+03   -4.27042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25125e+03    1.41222e+05    4.70578e+05   -2.76960e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92964e+04   -2.86973e+06    5.65623e+05   -2.30410e+06    8.93344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.07662e+02   -2.50783e+01    4.65478e-06


DD  step 83204999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       83205000   166410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42921e+03    2.38017e+04    1.65760e+04    1.45211e+03   -4.37151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25503e+03    1.41554e+05    4.71985e+05   -2.76538e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94199e+04   -2.87344e+06    5.65198e+05   -2.30825e+06    8.93406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.07031e+02   -6.78514e+01    4.56464e-06


DD  step 83209999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       83210000   166420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47182e+03    2.44442e+04    1.65612e+04    1.49722e+03   -4.35516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18041e+03    1.41209e+05    4.71575e+05   -2.76574e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.86862e+06    5.66449e+05   -2.30217e+06    8.93477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.07084e+02   -3.29839e+01    4.61246e-06

Writing checkpoint, step 83214450 at Thu Sep 14 03:31:54 2023



DD  step 83214999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       83215000   166430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48517e+03    2.38747e+04    1.64110e+04    1.33217e+03   -4.25262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30396e+03    1.41449e+05    4.70570e+05   -2.77268e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94612e+04   -2.87236e+06    5.64344e+05   -2.30802e+06    8.93543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.08124e+02   -3.93880e+01    4.56921e-06


DD  step 83219999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       83220000   166440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63046e+03    2.39041e+04    1.64447e+04    1.35729e+03   -4.23188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21266e+03    1.41148e+05    4.76840e+05   -2.77448e+04   -3.53404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95889e+04   -2.87089e+06    5.64540e+05   -2.30635e+06    8.93616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.08394e+02    3.11478e+01    4.61372e-06


DD  step 83224999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       83225000   166450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27820e+03    2.39233e+04    1.63183e+04    1.44088e+03   -4.27880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27989e+03    1.41823e+05    4.69771e+05   -2.77768e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96211e+04   -2.87063e+06    5.65370e+05   -2.30526e+06    8.93677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.08874e+02   -2.14482e+01    4.75549e-06


DD  step 83229999  vol min/aver 0.697  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       83230000   166460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55679e+03    2.38525e+04    1.63928e+04    1.36499e+03   -4.27716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32196e+03    1.41862e+05    4.70648e+05   -2.77130e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91513e+04   -2.87035e+06    5.66870e+05   -2.30348e+06    8.93746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.07918e+02   -3.99199e+01    4.55836e-06


DD  step 83234999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       83235000   166470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52372e+03    2.39675e+04    1.66299e+04    1.34602e+03   -4.23043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18246e+03    1.41205e+05    4.70656e+05   -2.77180e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95771e+04   -2.86948e+06    5.65585e+05   -2.30389e+06    8.93816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.07992e+02   -5.51758e+01    4.57042e-06


DD  step 83239999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       83240000   166480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61753e+03    2.39157e+04    1.65472e+04    1.52455e+03   -4.24750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15856e+03    1.41271e+05    4.71210e+05   -2.77388e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95168e+04   -2.87135e+06    5.65730e+05   -2.30562e+06    8.93884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.08304e+02   -5.77738e+01    4.59301e-06


DD  step 83244999  vol min/aver 0.646  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       83245000   166490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59633e+03    2.41350e+04    1.65525e+04    1.46101e+03   -4.22132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23054e+03    1.40952e+05    4.70207e+05   -2.77019e+04   -3.52647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93266e+04   -2.86993e+06    5.63963e+05   -2.30597e+06    8.93954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.07751e+02   -7.59657e+01    4.65105e-06


DD  step 83249999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       83250000   166500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55369e+03    2.43694e+04    1.64532e+04    1.44875e+03   -4.22914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28809e+03    1.41578e+05    4.71059e+05   -2.76705e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95267e+04   -2.86820e+06    5.67660e+05   -2.30054e+06    8.94021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11166e+02   -2.07281e+02   -7.83452e+00    4.69259e-06


DD  step 83254999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       83255000   166510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48624e+03    2.40430e+04    1.63984e+04    1.41263e+03   -4.37668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14953e+03    1.41407e+05    4.73903e+05   -2.77191e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94686e+04   -2.87123e+06    5.65578e+05   -2.30565e+06    8.94084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.08009e+02    1.64002e+01    4.69065e-06


DD  step 83259999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       83260000   166520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53033e+03    2.35886e+04    1.67013e+04    1.34389e+03   -4.45488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39446e+03    1.41750e+05    4.73872e+05   -2.77191e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92667e+04   -2.87101e+06    5.65764e+05   -2.30524e+06    8.94152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.08009e+02    7.99451e+01    4.65797e-06


DD  step 83264999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       83265000   166530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40104e+03    2.36911e+04    1.64706e+04    1.39858e+03   -4.23459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35279e+03    1.41421e+05    4.72134e+05   -2.77220e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93908e+04   -2.87317e+06    5.65276e+05   -2.30789e+06    8.94214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.08052e+02    3.70119e+00    4.69046e-06


DD  step 83269999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       83270000   166540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51852e+03    2.40327e+04    1.66731e+04    1.46683e+03   -4.31933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12664e+03    1.41569e+05    4.75511e+05   -2.77230e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94166e+04   -2.87042e+06    5.65748e+05   -2.30467e+06    8.94283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08067e+02    8.27255e+01    4.57843e-06


DD  step 83274999  vol min/aver 0.679  load imb.: force  1.6%  pme mesh/force 0.556
           Step           Time
       83275000   166550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73648e+03    2.40315e+04    1.65175e+04    1.47908e+03   -4.42982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13475e+03    1.41517e+05    4.72650e+05   -2.77563e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94741e+04   -2.87102e+06    5.69126e+05   -2.30189e+06    8.94346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11969e+02   -2.08567e+02   -2.17279e+00    4.65896e-06


DD  step 83279999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       83280000   166560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27536e+03    2.41421e+04    1.62913e+04    1.40389e+03   -4.16660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38639e+03    1.41765e+05    4.74304e+05   -2.77043e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94345e+04   -2.86990e+06    5.63394e+05   -2.30651e+06    8.94419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08827e+02   -2.07787e+02    4.87961e+01    4.71054e-06


DD  step 83284999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       83285000   166570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51922e+03    2.39304e+04    1.64771e+04    1.43254e+03   -4.28495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25531e+03    1.40984e+05    4.70135e+05   -2.76666e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94504e+04   -2.87092e+06    5.64060e+05   -2.30686e+06    8.94480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09192e+02   -2.07222e+02   -7.83372e+01    4.75584e-06


DD  step 83289999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       83290000   166580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57614e+03    2.42727e+04    1.63770e+04    1.40261e+03   -4.27261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21831e+03    1.40752e+05    4.73495e+05   -2.77264e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95528e+04   -2.87006e+06    5.65896e+05   -2.30416e+06    8.94551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.08118e+02   -7.77968e+00    4.61515e-06


DD  step 83294999  vol min/aver 0.667  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       83295000   166590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45140e+03    2.36601e+04    1.66448e+04    1.32054e+03   -4.32269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40559e+03    1.41449e+05    4.72609e+05   -2.77139e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94887e+04   -2.87026e+06    5.65549e+05   -2.30471e+06    8.94617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07930e+02    1.57160e+01    4.57621e-06


DD  step 83299999  vol min/aver 0.644  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       83300000   166600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46838e+03    2.35298e+04    1.63733e+04    1.47057e+03   -4.25828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40845e+03    1.41594e+05    4.71564e+05   -2.77456e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95797e+04   -2.86996e+06    5.65505e+05   -2.30445e+06    8.94683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.08405e+02    1.17241e+01    4.66152e-06


DD  step 83304999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       83305000   166610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65232e+03    2.40603e+04    1.65223e+04    1.46425e+03   -4.33364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27996e+03    1.41603e+05    4.71310e+05   -2.76964e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.86980e+06    5.67869e+05   -2.30193e+06    8.94751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11280e+02   -2.07669e+02   -3.71101e+01    4.67235e-06


DD  step 83309999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       83310000   166620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37791e+03    2.40693e+04    1.64876e+04    1.51380e+03   -4.35562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20482e+03    1.41681e+05    4.77102e+05   -2.77741e+04   -3.53799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91243e+04   -2.87456e+06    5.64881e+05   -2.30967e+06    8.94822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.08834e+02    1.10063e+02    4.67126e-06


DD  step 83314999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       83315000   166630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74086e+03    2.37279e+04    1.63529e+04    1.41466e+03   -4.22483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25806e+03    1.40820e+05    4.73002e+05   -2.76991e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92899e+04   -2.87056e+06    5.63851e+05   -2.30671e+06    8.94884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09078e+02   -2.07708e+02    1.27936e+01    4.57262e-06


DD  step 83319999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.557
           Step           Time
       83320000   166640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40067e+03    2.35309e+04    1.63258e+04    1.42173e+03   -4.24913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24193e+03    1.41251e+05    4.71214e+05   -2.77204e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92127e+04   -2.87245e+06    5.63042e+05   -2.30941e+06    8.94951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08634e+02   -2.08028e+02   -5.13445e+01    4.64602e-06


DD  step 83324999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       83325000   166650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21543e+03    2.38657e+04    1.66673e+04    1.49684e+03   -4.33963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34336e+03    1.41824e+05    4.71592e+05   -2.77518e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93055e+04   -2.87123e+06    5.66004e+05   -2.30523e+06    8.95017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.08498e+02    5.44266e+01    4.60157e-06


DD  step 83329999  vol min/aver 0.654  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       83330000   166660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26879e+03    2.36209e+04    1.63939e+04    1.41408e+03   -4.30867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42411e+03    1.41808e+05    4.74290e+05   -2.77285e+04   -3.53527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93647e+04   -2.87472e+06    5.64578e+05   -2.31014e+06    8.95088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.08149e+02    6.71887e+01    4.52240e-06


DD  step 83334999  vol min/aver 0.664  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       83335000   166670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30457e+03    2.36869e+04    1.65572e+04    1.46442e+03   -4.20886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36663e+03    1.41711e+05    4.72897e+05   -2.77093e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94705e+04   -2.87140e+06    5.66617e+05   -2.30478e+06    8.95148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.07862e+02    5.23004e+01    4.75464e-06


DD  step 83339999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       83340000   166680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35346e+03    2.35053e+04    1.66982e+04    1.53319e+03   -4.31598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26292e+03    1.41727e+05    4.68840e+05   -2.77310e+04   -3.52676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94779e+04   -2.87141e+06    5.65259e+05   -2.30615e+06    8.95214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.08187e+02   -9.02658e+01    4.64157e-06

Writing checkpoint, step 83344650 at Thu Sep 14 03:46:54 2023



DD  step 83344999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       83345000   166690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57981e+03    2.35693e+04    1.63578e+04    1.51743e+03   -4.21741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30225e+03    1.42100e+05    4.72309e+05   -2.76911e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94698e+04   -2.86790e+06    5.66701e+05   -2.30120e+06    8.95283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.07589e+02   -1.74457e+00    4.63952e-06


DD  step 83349999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       83350000   166700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79106e+03    2.41383e+04    1.62970e+04    1.43747e+03   -4.27674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29310e+03    1.41830e+05    4.71879e+05   -2.76280e+04   -3.52623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96305e+04   -2.86684e+06    5.64310e+05   -2.30253e+06    8.95356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.06645e+02   -8.93951e+01    4.49480e-06


DD  step 83354999  vol min/aver 0.645  load imb.: force  3.7%  pme mesh/force 0.560
           Step           Time
       83355000   166710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74802e+03    2.39050e+04    1.65202e+04    1.45700e+03   -4.40235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28429e+03    1.41657e+05    4.68357e+05   -2.76764e+04   -3.52253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97901e+04   -2.86690e+06    5.64641e+05   -2.30225e+06    8.95421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.07369e+02   -1.05208e+02    4.46494e-06


DD  step 83359999  vol min/aver 0.654  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       83360000   166720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54998e+03    2.40916e+04    1.65969e+04    1.42475e+03   -4.37841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23043e+03    1.41446e+05    4.73703e+05   -2.76749e+04   -3.53192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93834e+04   -2.87154e+06    5.65322e+05   -2.30622e+06    8.95487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07346e+02    6.33473e+00    4.52649e-06


DD  step 83364999  vol min/aver 0.665  load imb.: force  4.5%  pme mesh/force 0.574
           Step           Time
       83365000   166730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71568e+03    2.39284e+04    1.66246e+04    1.39164e+03   -4.35819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13675e+03    1.41246e+05    4.75397e+05   -2.77341e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97119e+04   -2.86964e+06    5.63720e+05   -2.30592e+06    8.95550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09006e+02   -2.08233e+02    6.30201e+01    4.64964e-06


DD  step 83369999  vol min/aver 0.660  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       83370000   166740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46720e+03    2.40620e+04    1.65599e+04    1.48883e+03   -4.38363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16829e+03    1.41450e+05    4.74097e+05   -2.77286e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97298e+04   -2.86733e+06    5.65956e+05   -2.30137e+06    8.95617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.08151e+02    3.71963e+01    4.64093e-06


DD  step 83374999  vol min/aver 0.621  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       83375000   166750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51215e+03    2.37294e+04    1.65041e+04    1.55472e+03   -4.32118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41509e+03    1.41762e+05    4.71685e+05   -2.77309e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96169e+04   -2.86955e+06    5.65366e+05   -2.30418e+06    8.95686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.08186e+02    3.33091e+01    4.50827e-06


DD  step 83379999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       83380000   166760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63616e+03    2.39520e+04    1.64865e+04    1.39607e+03   -4.25707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23365e+03    1.41238e+05    4.72303e+05   -2.76792e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97704e+04   -2.86924e+06    5.63536e+05   -2.30570e+06    8.95753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08905e+02   -2.07410e+02   -1.61150e+01    4.45598e-06


DD  step 83384999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       83385000   166770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89754e+03    2.40563e+04    1.64296e+04    1.40773e+03   -4.28049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11008e+03    1.41351e+05    4.71191e+05   -2.77360e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95016e+04   -2.87108e+06    5.65674e+05   -2.30541e+06    8.95816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.08262e+02   -3.46805e+01    4.58677e-06


DD  step 83389999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       83390000   166780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48983e+03    2.35876e+04    1.65322e+04    1.44619e+03   -4.34589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27921e+03    1.41179e+05    4.71692e+05   -2.77146e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92237e+04   -2.87305e+06    5.63452e+05   -2.30960e+06    8.95880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08859e+02   -2.07941e+02   -2.95296e+01    4.51645e-06


DD  step 83394999  vol min/aver 0.683  load imb.: force  1.8%  pme mesh/force 0.550
           Step           Time
       83395000   166790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48255e+03    2.38597e+04    1.64567e+04    1.43144e+03   -4.26231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40306e+03    1.40910e+05    4.74053e+05   -2.77044e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95136e+04   -2.87215e+06    5.66775e+05   -2.30538e+06    8.95949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10681e+02   -2.07788e+02    7.48956e+01    4.64746e-06


DD  step 83399999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       83400000   166800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47668e+03    2.36616e+04    1.67316e+04    1.37917e+03   -4.31431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30640e+03    1.41885e+05    4.71126e+05   -2.76988e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94930e+04   -2.86918e+06    5.62675e+05   -2.30651e+06    8.96017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08433e+02   -2.07704e+02    2.16626e+01    4.63712e-06


DD  step 83404999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       83405000   166810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52667e+03    2.36505e+04    1.65958e+04    1.44116e+03   -4.37156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33914e+03    1.41388e+05    4.72240e+05   -2.77390e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94354e+04   -2.87202e+06    5.65559e+05   -2.30646e+06    8.96087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.08307e+02   -5.30244e+00    4.76705e-06


DD  step 83409999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       83410000   166820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40427e+03    2.42880e+04    1.63510e+04    1.46039e+03   -4.30246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34427e+03    1.40929e+05    4.74591e+05   -2.77702e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93222e+04   -2.87284e+06    5.64593e+05   -2.30825e+06    8.96154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.08775e+02    4.81651e+01    4.55832e-06


DD  step 83414999  vol min/aver 0.660  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       83415000   166830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72670e+03    2.36666e+04    1.65447e+04    1.40347e+03   -4.29925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25572e+03    1.41418e+05    4.73734e+05   -2.77301e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92324e+04   -2.87289e+06    5.63280e+05   -2.30961e+06    8.96222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08765e+02   -2.08174e+02   -1.76167e+00    4.51281e-06


DD  step 83419999  vol min/aver 0.661  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       83420000   166840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24786e+03    2.38703e+04    1.64022e+04    1.38639e+03   -4.24143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33919e+03    1.41509e+05    4.76096e+05   -2.77072e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93529e+04   -2.87168e+06    5.65363e+05   -2.30632e+06    8.96288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.07830e+02    8.14950e+01    4.55154e-06


DD  step 83424999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       83425000   166850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48562e+03    2.36733e+04    1.65353e+04    1.41151e+03   -4.16465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10284e+03    1.41442e+05    4.72820e+05   -2.76683e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96341e+04   -2.87234e+06    5.65017e+05   -2.30732e+06    8.96354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.07248e+02   -4.56542e+01    4.57188e-06


DD  step 83429999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       83430000   166860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59473e+03    2.37698e+04    1.64269e+04    1.40602e+03   -4.16961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16921e+03    1.41355e+05    4.71666e+05   -2.76981e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96666e+04   -2.87079e+06    5.66714e+05   -2.30407e+06    8.96420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.07694e+02   -4.74117e+01    4.59938e-06


DD  step 83434999  vol min/aver 0.645  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       83435000   166870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60824e+03    2.41023e+04    1.65736e+04    1.52785e+03   -4.24904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17360e+03    1.41290e+05    4.73864e+05   -2.77190e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95528e+04   -2.87073e+06    5.63471e+05   -2.30726e+06    8.96492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08870e+02   -2.08007e+02   -1.60768e+01    4.49169e-06


DD  step 83439999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       83440000   166880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64546e+03    2.37087e+04    1.62736e+04    1.36065e+03   -4.25654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19679e+03    1.41509e+05    4.76170e+05   -2.77362e+04   -3.53595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93709e+04   -2.87371e+06    5.63762e+05   -2.30995e+06    8.96557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09029e+02   -2.08265e+02    5.65099e+01    4.65576e-06


DD  step 83444999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       83445000   166890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77439e+03    2.40140e+04    1.65420e+04    1.46034e+03   -4.34065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23425e+03    1.41607e+05    4.72717e+05   -2.76834e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96591e+04   -2.87051e+06    5.66337e+05   -2.30417e+06    8.96620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.07473e+02   -5.21194e+01    4.46861e-06


DD  step 83449999  vol min/aver 0.637  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       83450000   166900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59543e+03    2.38517e+04    1.64968e+04    1.45898e+03   -4.19780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19827e+03    1.41714e+05    4.72865e+05   -2.76722e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94962e+04   -2.87105e+06    5.65290e+05   -2.30576e+06    8.96689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.07306e+02   -5.23942e+01    4.48429e-06


DD  step 83454999  vol min/aver 0.638  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       83455000   166910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74101e+03    2.38446e+04    1.65158e+04    1.36686e+03   -4.28810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18471e+03    1.41280e+05    4.72797e+05   -2.76807e+04   -3.53051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95406e+04   -2.87121e+06    5.64130e+05   -2.30708e+06    8.96756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09231e+02   -2.07433e+02   -9.81905e+01    4.49690e-06


DD  step 83459999  vol min/aver 0.649  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       83460000   166920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48485e+03    2.42764e+04    1.64700e+04    1.52481e+03   -4.15992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16890e+03    1.41854e+05    4.72166e+05   -2.76819e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93801e+04   -2.86879e+06    5.63687e+05   -2.30511e+06    8.96823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08988e+02   -2.07452e+02   -4.38128e+01    4.55370e-06


DD  step 83464999  vol min/aver 0.644  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       83465000   166930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45283e+03    2.39837e+04    1.67062e+04    1.47140e+03   -4.16639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20431e+03    1.41872e+05    4.73134e+05   -2.77104e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.86891e+06    5.65542e+05   -2.30337e+06    8.96890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.07877e+02    4.86339e+01    4.54703e-06


DD  step 83469999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       83470000   166940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50269e+03    2.43798e+04    1.64414e+04    1.34686e+03   -4.17186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14012e+03    1.41339e+05    4.73401e+05   -2.77573e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96563e+04   -2.87135e+06    5.65350e+05   -2.30600e+06    8.96958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.08581e+02    3.74040e+01    4.49070e-06

Writing checkpoint, step 83474700 at Thu Sep 14 04:01:54 2023



DD  step 83474999  vol min/aver 0.670  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       83475000   166950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42459e+03    2.36733e+04    1.64938e+04    1.51489e+03   -4.35357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32698e+03    1.41878e+05    4.72572e+05   -2.76802e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95089e+04   -2.87073e+06    5.66746e+05   -2.30398e+06    8.97020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10665e+02   -2.07426e+02   -2.59162e+01    4.66841e-06


DD  step 83479999  vol min/aver 0.652  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       83480000   166960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59190e+03    2.37725e+04    1.64850e+04    1.40840e+03   -4.30056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26154e+03    1.42154e+05    4.73782e+05   -2.77501e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94343e+04   -2.87253e+06    5.65077e+05   -2.30745e+06    8.97095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.08474e+02    5.98066e+01    4.60120e-06


DD  step 83484999  vol min/aver 0.655  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       83485000   166970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61237e+03    2.41115e+04    1.66779e+04    1.41419e+03   -4.23656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30629e+03    1.41570e+05    4.69192e+05   -2.76410e+04   -3.52414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95527e+04   -2.86758e+06    5.66517e+05   -2.30106e+06    8.97160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.06840e+02   -7.97672e+01    4.61754e-06


DD  step 83489999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.554
           Step           Time
       83490000   166980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58367e+03    2.38270e+04    1.66294e+04    1.40648e+03   -4.25924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12611e+03    1.41776e+05    4.70742e+05   -2.77333e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93586e+04   -2.86967e+06    5.67032e+05   -2.30264e+06    8.97223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.08221e+02   -7.28303e+01    4.58890e-06


DD  step 83494999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       83495000   166990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60149e+03    2.40774e+04    1.65517e+04    1.52531e+03   -4.20564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36299e+03    1.41589e+05    4.69879e+05   -2.76874e+04   -3.52607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96500e+04   -2.86873e+06    5.65144e+05   -2.30358e+06    8.97294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.07533e+02   -7.22419e+01    4.49262e-06


DD  step 83499999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       83500000   167000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60824e+03    2.39205e+04    1.63715e+04    1.28919e+03   -4.22260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14327e+03    1.41691e+05    4.71040e+05   -2.77458e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92126e+04   -2.87333e+06    5.65996e+05   -2.30733e+06    8.97355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.08408e+02   -8.31861e+01    4.64032e-06


DD  step 83504999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       83505000   167010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55830e+03    2.35444e+04    1.64845e+04    1.42460e+03   -4.27329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28970e+03    1.41855e+05    4.72129e+05   -2.77630e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96059e+04   -2.87141e+06    5.64729e+05   -2.30668e+06    8.97422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.08668e+02    2.14043e+01    4.57032e-06


DD  step 83509999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       83510000   167020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55299e+03    2.39198e+04    1.66170e+04    1.40931e+03   -4.21461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24980e+03    1.41709e+05    4.69728e+05   -2.76730e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95947e+04   -2.87004e+06    5.66385e+05   -2.30366e+06    8.97492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.07318e+02   -1.04107e+02    4.61279e-06


DD  step 83514999  vol min/aver 0.664  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       83515000   167030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39850e+03    2.40135e+04    1.68006e+04    1.41954e+03   -4.30488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14749e+03    1.41732e+05    4.71321e+05   -2.77167e+04   -3.52700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97623e+04   -2.86843e+06    5.65355e+05   -2.30307e+06    8.97563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07973e+02    9.52994e+00    4.67772e-06


DD  step 83519999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       83520000   167040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47903e+03    2.36295e+04    1.65074e+04    1.44115e+03   -4.12736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25026e+03    1.42063e+05    4.73474e+05   -2.76945e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95450e+04   -2.87040e+06    5.65894e+05   -2.30451e+06    8.97627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.07639e+02    3.14838e+01    4.67751e-06


DD  step 83524999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       83525000   167050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55208e+03    2.36727e+04    1.64173e+04    1.44475e+03   -4.20915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39099e+03    1.41380e+05    4.71919e+05   -2.77149e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94116e+04   -2.87283e+06    5.65377e+05   -2.30745e+06    8.97699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.07946e+02   -1.31053e+01    4.54345e-06


DD  step 83529999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       83530000   167060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60430e+03    2.39968e+04    1.64056e+04    1.38771e+03   -4.22999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26318e+03    1.41445e+05    4.72778e+05   -2.76742e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95049e+04   -2.87010e+06    5.64508e+05   -2.30559e+06    8.97766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.07336e+02   -1.02962e+01    4.69848e-06


DD  step 83534999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       83535000   167070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44406e+03    2.37713e+04    1.65796e+04    1.43915e+03   -4.24986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33421e+03    1.41647e+05    4.73093e+05   -2.76801e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96065e+04   -2.86996e+06    5.66045e+05   -2.30391e+06    8.97834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.07425e+02    7.47299e+00    4.56264e-06


DD  step 83539999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       83540000   167080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64033e+03    2.37167e+04    1.63702e+04    1.44849e+03   -4.24375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26684e+03    1.41572e+05    4.72795e+05   -2.77200e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92314e+04   -2.87343e+06    5.64930e+05   -2.30850e+06    8.97899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.08022e+02   -2.92562e+01    4.67187e-06


DD  step 83544999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       83545000   167090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63698e+03    2.39244e+04    1.65661e+04    1.41544e+03   -4.27515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24272e+03    1.41336e+05    4.73037e+05   -2.77351e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96745e+04   -2.87091e+06    5.64729e+05   -2.30618e+06    8.97969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.08249e+02    9.83385e+00    4.47395e-06


DD  step 83549999  vol min/aver 0.666  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       83550000   167100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75499e+03    2.35142e+04    1.64015e+04    1.48740e+03   -4.34191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17912e+03    1.41507e+05    4.74479e+05   -2.76927e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95918e+04   -2.87089e+06    5.65056e+05   -2.30584e+06    8.98034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.07613e+02    9.01799e+00    4.65458e-06


DD  step 83554999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       83555000   167110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52424e+03    2.39557e+04    1.67624e+04    1.49188e+03   -4.23480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18972e+03    1.41339e+05    4.72558e+05   -2.76915e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95038e+04   -2.86890e+06    5.64820e+05   -2.30408e+06    8.98101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.07594e+02   -3.95494e+01    4.77915e-06


DD  step 83559999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       83560000   167120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75671e+03    2.40235e+04    1.65895e+04    1.40103e+03   -4.31792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08314e+03    1.41334e+05    4.72805e+05   -2.77060e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96307e+04   -2.87251e+06    5.65285e+05   -2.30722e+06    8.98170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.07812e+02   -4.69347e+01    4.66406e-06


DD  step 83564999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       83565000   167130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62524e+03    2.38928e+04    1.65362e+04    1.40329e+03   -4.23508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22848e+03    1.41529e+05    4.72820e+05   -2.77808e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94881e+04   -2.87240e+06    5.64560e+05   -2.30784e+06    8.98236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.08934e+02    1.70561e+01    4.53436e-06


DD  step 83569999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       83570000   167140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62768e+03    2.39391e+04    1.62964e+04    1.37097e+03   -4.15291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15424e+03    1.41489e+05    4.74971e+05   -2.77362e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.87138e+06    5.65947e+05   -2.30543e+06    8.98302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.08264e+02    4.22509e+01    4.69398e-06


DD  step 83574999  vol min/aver 0.679  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       83575000   167150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50250e+03    2.40217e+04    1.66581e+04    1.40224e+03   -4.16529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15300e+03    1.41402e+05    4.71070e+05   -2.77306e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94329e+04   -2.87133e+06    5.67482e+05   -2.30385e+06    8.98366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11068e+02   -2.08180e+02   -5.76998e+01    4.54802e-06


DD  step 83579999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       83580000   167160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38746e+03    2.41386e+04    1.66795e+04    1.42166e+03   -4.32677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39042e+03    1.41968e+05    4.72971e+05   -2.76977e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95987e+04   -2.86807e+06    5.64668e+05   -2.30340e+06    8.98441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.07688e+02    4.36880e+01    4.47625e-06


DD  step 83584999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       83585000   167170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65296e+03    2.36400e+04    1.65207e+04    1.42181e+03   -4.19725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15979e+03    1.41532e+05    4.69106e+05   -2.77251e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95898e+04   -2.87192e+06    5.66132e+05   -2.30578e+06    8.98499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.08099e+02   -4.73490e+01    4.55601e-06


DD  step 83589999  vol min/aver 0.668  load imb.: force  1.8%  pme mesh/force 0.555
           Step           Time
       83590000   167180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62014e+03    2.38720e+04    1.66060e+04    1.45364e+03   -4.19466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39045e+03    1.41209e+05    4.71110e+05   -2.77452e+04   -3.52638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92670e+04   -2.86879e+06    5.65521e+05   -2.30327e+06    8.98571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.08400e+02   -3.40469e+01    4.52844e-06


DD  step 83594999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       83595000   167190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33667e+03    2.37105e+04    1.64827e+04    1.45793e+03   -4.15682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21287e+03    1.41224e+05    4.75784e+05   -2.77301e+04   -3.53538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92925e+04   -2.87377e+06    5.65053e+05   -2.30872e+06    8.98631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.08173e+02    6.02556e+01    4.53918e-06


DD  step 83599999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       83600000   167200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58402e+03    2.38753e+04    1.66421e+04    1.41664e+03   -4.31724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18260e+03    1.40960e+05    4.71919e+05   -2.77322e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93994e+04   -2.87292e+06    5.63784e+05   -2.30913e+06    8.98700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09041e+02   -2.08205e+02   -5.46871e+01    4.63954e-06

Writing checkpoint, step 83604750 at Thu Sep 14 04:16:54 2023



DD  step 83604999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       83605000   167210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55499e+03    2.40570e+04    1.65415e+04    1.47852e+03   -4.28972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24307e+03    1.41535e+05    4.72050e+05   -2.77174e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96400e+04   -2.87038e+06    5.66661e+05   -2.30372e+06    8.98768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.07983e+02    1.54351e+01    4.62014e-06


DD  step 83609999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       83610000   167220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56307e+03    2.42356e+04    1.65764e+04    1.37769e+03   -4.25606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35675e+03    1.41215e+05    4.73862e+05   -2.76922e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94711e+04   -2.87100e+06    5.66520e+05   -2.30448e+06    8.98836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10541e+02   -2.07606e+02    2.10697e+01    4.53611e-06


DD  step 83614999  vol min/aver 0.677  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       83615000   167230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54450e+03    2.38376e+04    1.66687e+04    1.41913e+03   -4.23733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17501e+03    1.41499e+05    4.69710e+05   -2.76535e+04   -3.52491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95887e+04   -2.86836e+06    5.63638e+05   -2.30472e+06    8.98903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08961e+02   -2.07027e+02   -1.03277e+02    4.45812e-06


DD  step 83619999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       83620000   167240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47468e+03    2.40032e+04    1.64892e+04    1.48216e+03   -4.30024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15446e+03    1.41693e+05    4.70159e+05   -2.76918e+04   -3.52318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96075e+04   -2.86610e+06    5.67573e+05   -2.29853e+06    8.98967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11118e+02   -2.07599e+02    2.33440e+01    4.54400e-06


DD  step 83624999  vol min/aver 0.656  load imb.: force  2.0%  pme mesh/force 0.548
           Step           Time
       83625000   167250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63240e+03    2.38422e+04    1.64217e+04    1.42191e+03   -4.33534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23770e+03    1.41660e+05    4.72294e+05   -2.77394e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94528e+04   -2.87177e+06    5.63950e+05   -2.30782e+06    8.99037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.08313e+02    1.66920e+01    4.47609e-06


DD  step 83629999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       83630000   167260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52945e+03    2.47572e+04    1.67511e+04    1.34486e+03   -4.33917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07248e+03    1.41799e+05    4.71152e+05   -2.76702e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94121e+04   -2.86823e+06    5.65490e+05   -2.30274e+06    8.99105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.07276e+02   -3.81202e+01    4.43939e-06


DD  step 83634999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       83635000   167270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67641e+03    2.40712e+04    1.65135e+04    1.45046e+03   -4.40434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16398e+03    1.41213e+05    4.73057e+05   -2.77263e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94773e+04   -2.87137e+06    5.65853e+05   -2.30551e+06    8.99170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.08117e+02   -4.73953e+01    4.50345e-06


DD  step 83639999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       83640000   167280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68211e+03    2.34000e+04    1.64980e+04    1.33861e+03   -4.32648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35128e+03    1.41802e+05    4.76007e+05   -2.77466e+04   -3.53513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92271e+04   -2.87290e+06    5.64076e+05   -2.30882e+06    8.99238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09201e+02   -2.08421e+02    8.44996e+01    4.54379e-06


DD  step 83644999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       83645000   167290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46915e+03    2.43786e+04    1.64683e+04    1.39865e+03   -4.25594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14982e+03    1.42039e+05    4.75365e+05   -2.77136e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95128e+04   -2.86892e+06    5.64342e+05   -2.30458e+06    8.99309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.07927e+02    7.19662e+01    4.52452e-06


DD  step 83649999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       83650000   167300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56253e+03    2.39035e+04    1.65679e+04    1.35064e+03   -4.34099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19148e+03    1.41963e+05    4.74248e+05   -2.77062e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93687e+04   -2.87085e+06    5.66649e+05   -2.30420e+06    8.99372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.07816e+02    3.22071e+01    4.73560e-06


DD  step 83654999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       83655000   167310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57392e+03    2.39589e+04    1.66858e+04    1.42133e+03   -4.49254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14645e+03    1.41447e+05    4.73914e+05   -2.76746e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96534e+04   -2.87195e+06    5.62553e+05   -2.30939e+06    8.99437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08366e+02   -2.07342e+02   -4.94605e+01    4.51032e-06


DD  step 83659999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       83660000   167320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37849e+03    2.40251e+04    1.66288e+04    1.52514e+03   -4.26253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23268e+03    1.41174e+05    4.74679e+05   -2.77201e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96239e+04   -2.87036e+06    5.65666e+05   -2.30470e+06    8.99500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.08024e+02    7.12073e+01    4.60377e-06


DD  step 83664999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       83665000   167330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60598e+03    2.38554e+04    1.67621e+04    1.50733e+03   -4.34401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17959e+03    1.41847e+05    4.71770e+05   -2.77433e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94575e+04   -2.86886e+06    5.66635e+05   -2.30222e+06    8.99566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.08371e+02    1.18403e+01    4.53289e-06


DD  step 83669999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       83670000   167340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61208e+03    2.39738e+04    1.65484e+04    1.43681e+03   -4.20438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23863e+03    1.42159e+05    4.74374e+05   -2.77317e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93205e+04   -2.87124e+06    5.69206e+05   -2.30204e+06    8.99630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12013e+02   -2.08197e+02    2.54368e+01    4.58672e-06


DD  step 83674999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       83675000   167350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60388e+03    2.38598e+04    1.64991e+04    1.39847e+03   -4.34105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27624e+03    1.41096e+05    4.73850e+05   -2.77330e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97133e+04   -2.87106e+06    5.63791e+05   -2.30727e+06    8.99701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.08217e+02    1.50314e+01    4.60214e-06


DD  step 83679999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       83680000   167360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47478e+03    2.36677e+04    1.64302e+04    1.53377e+03   -4.23056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35159e+03    1.42127e+05    4.68350e+05   -2.77302e+04   -3.52389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94538e+04   -2.86847e+06    5.63928e+05   -2.30454e+06    8.99761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.08174e+02   -4.86656e+01    4.61967e-06


DD  step 83684999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       83685000   167370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36426e+03    2.36035e+04    1.65713e+04    1.50603e+03   -4.22241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21589e+03    1.42087e+05    4.74279e+05   -2.77352e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95355e+04   -2.87112e+06    5.67455e+05   -2.30366e+06    8.99828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.08249e+02    4.27791e+01    4.55399e-06


DD  step 83689999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       83690000   167380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87899e+03    2.41022e+04    1.66493e+04    1.44661e+03   -4.36463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29651e+03    1.41352e+05    4.71831e+05   -2.76778e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96168e+04   -2.86765e+06    5.68738e+05   -2.29891e+06    8.99897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11757e+02   -2.07390e+02   -4.48644e+01    4.76147e-06


DD  step 83694999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       83695000   167390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71967e+03    2.38221e+04    1.64269e+04    1.43486e+03   -4.08992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22976e+03    1.41327e+05    4.72354e+05   -2.77205e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.86924e+06    5.65467e+05   -2.30377e+06    8.99964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.08029e+02    4.63579e+00    4.46095e-06


DD  step 83699999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       83700000   167400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58231e+03    2.38748e+04    1.64111e+04    1.45469e+03   -4.23425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27911e+03    1.41350e+05    4.73386e+05   -2.77036e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93292e+04   -2.87191e+06    5.67310e+05   -2.30460e+06    9.00032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.07776e+02    4.02216e+01    4.59071e-06


DD  step 83704999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       83705000   167410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80885e+03    2.36693e+04    1.67720e+04    1.51951e+03   -4.28061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29959e+03    1.41629e+05    4.71173e+05   -2.76904e+04   -3.52483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92483e+04   -2.86668e+06    5.66638e+05   -2.30005e+06    9.00098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.07578e+02    4.28723e+00    4.62126e-06


DD  step 83709999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       83710000   167420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68391e+03    2.41002e+04    1.64028e+04    1.49422e+03   -4.31469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35427e+03    1.41775e+05    4.72962e+05   -2.76907e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93440e+04   -2.86967e+06    5.65626e+05   -2.30405e+06    9.00170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.07583e+02    2.72046e+01    4.50918e-06


DD  step 83714999  vol min/aver 0.660  load imb.: force  1.8%  pme mesh/force 0.565
           Step           Time
       83715000   167430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35968e+03    2.40900e+04    1.64576e+04    1.52110e+03   -4.16829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21061e+03    1.41098e+05    4.73671e+05   -2.77358e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95253e+04   -2.87306e+06    5.64533e+05   -2.30853e+06    9.00232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.08258e+02   -1.23138e-01    4.56075e-06


DD  step 83719999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       83720000   167440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49412e+03    2.32704e+04    1.64267e+04    1.44161e+03   -4.22133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32405e+03    1.41775e+05    4.71416e+05   -2.76663e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93875e+04   -2.87150e+06    5.65080e+05   -2.30642e+06    9.00299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.07217e+02   -8.27342e+01    4.51717e-06


DD  step 83724999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       83725000   167450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70897e+03    2.39495e+04    1.65234e+04    1.52448e+03   -4.21275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25674e+03    1.40912e+05    4.67905e+05   -2.76839e+04   -3.52404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93427e+04   -2.86981e+06    5.66573e+05   -2.30324e+06    9.00369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.07481e+02   -1.27806e+02    4.56486e-06


DD  step 83729999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       83730000   167460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21022e+03    2.39618e+04    1.65074e+04    1.42668e+03   -4.24233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24679e+03    1.41689e+05    4.71651e+05   -2.77194e+04   -3.52855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96716e+04   -2.87015e+06    5.67164e+05   -2.30298e+06    9.00435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10894e+02   -2.08013e+02    6.30571e+00    4.57059e-06

Writing checkpoint, step 83734800 at Thu Sep 14 04:31:54 2023



DD  step 83734999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       83735000   167470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42086e+03    2.39361e+04    1.64041e+04    1.42329e+03   -4.27091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21056e+03    1.41807e+05    4.73821e+05   -2.77342e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93995e+04   -2.87085e+06    5.65359e+05   -2.30549e+06    9.00502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.08235e+02    7.58560e+01    4.65359e-06


DD  step 83739999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       83740000   167480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25973e+03    2.39632e+04    1.64567e+04    1.48040e+03   -4.21515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20953e+03    1.41487e+05    4.69876e+05   -2.76916e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96742e+04   -2.87108e+06    5.63284e+05   -2.30780e+06    9.00567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08767e+02   -2.07597e+02   -8.01245e+01    4.66647e-06


DD  step 83744999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       83745000   167490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23598e+03    2.41045e+04    1.66195e+04    1.47108e+03   -4.08266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33580e+03    1.41522e+05    4.74771e+05   -2.77368e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94780e+04   -2.86785e+06    5.66750e+05   -2.30110e+06    9.00642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.08274e+02    1.09408e+02    4.58432e-06


DD  step 83749999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       83750000   167500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37341e+03    2.41710e+04    1.67319e+04    1.37147e+03   -4.29405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22984e+03    1.41024e+05    4.75912e+05   -2.77110e+04   -3.53346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94411e+04   -2.87121e+06    5.64223e+05   -2.30699e+06    9.00705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.07887e+02    4.06691e+01    4.46091e-06


DD  step 83754999  vol min/aver 0.690  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       83755000   167510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67407e+03    2.40057e+04    1.64425e+04    1.38426e+03   -4.18662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12905e+03    1.41262e+05    4.70576e+05   -2.77065e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94180e+04   -2.87011e+06    5.64601e+05   -2.30550e+06    9.00768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09489e+02   -2.07819e+02   -1.05440e+02    4.51309e-06


DD  step 83759999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       83760000   167520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80107e+03    2.40745e+04    1.67062e+04    1.45462e+03   -4.09345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06254e+03    1.41557e+05    4.70236e+05   -2.77009e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92337e+04   -2.87018e+06    5.66157e+05   -2.30403e+06    9.00836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.07736e+02   -1.21110e+02    4.70822e-06


DD  step 83764999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       83765000   167530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67173e+03    2.34417e+04    1.64634e+04    1.47404e+03   -4.10889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24462e+03    1.41353e+05    4.72955e+05   -2.76823e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87162e+06    5.65705e+05   -2.30592e+06    9.00906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.07456e+02   -5.88335e+01    4.53243e-06


DD  step 83769999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       83770000   167540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85205e+03    2.40072e+04    1.64348e+04    1.47118e+03   -4.13751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15358e+03    1.41250e+05    4.73563e+05   -2.77825e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94795e+04   -2.87149e+06    5.65446e+05   -2.30605e+06    9.00975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.08960e+02    3.98886e+01    4.74067e-06


DD  step 83774999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       83775000   167550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36183e+03    2.39970e+04    1.65859e+04    1.46232e+03   -4.24002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21912e+03    1.42071e+05    4.71068e+05   -2.77135e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95244e+04   -2.87207e+06    5.66354e+05   -2.30572e+06    9.01039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10450e+02   -2.07925e+02   -2.77352e+01    4.59536e-06


DD  step 83779999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       83780000   167560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54598e+03    2.39381e+04    1.66865e+04    1.36956e+03   -4.26315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23617e+03    1.41728e+05    4.72424e+05   -2.77352e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95311e+04   -2.87060e+06    5.65880e+05   -2.30472e+06    9.01104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.08249e+02    9.54279e+00    4.58884e-06


DD  step 83784999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       83785000   167570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44262e+03    2.37023e+04    1.63657e+04    1.39756e+03   -4.16445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25403e+03    1.42129e+05    4.71710e+05   -2.76579e+04   -3.52666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94393e+04   -2.86804e+06    5.67535e+05   -2.30050e+06    9.01168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11097e+02   -2.07092e+02    6.88368e+00    4.64315e-06


DD  step 83789999  vol min/aver 0.707  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       83790000   167580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43045e+03    2.36762e+04    1.65801e+04    1.43980e+03   -4.20172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37065e+03    1.41682e+05    4.73779e+05   -2.77277e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94619e+04   -2.87013e+06    5.66362e+05   -2.30377e+06    9.01238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.08138e+02    3.69094e+01    4.61574e-06


DD  step 83794999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       83795000   167590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57269e+03    2.40319e+04    1.69162e+04    1.49281e+03   -4.23213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34252e+03    1.41199e+05    4.69841e+05   -2.76454e+04   -3.52218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95895e+04   -2.86507e+06    5.65660e+05   -2.29941e+06    9.01302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.06905e+02   -1.46429e+01    4.68538e-06


DD  step 83799999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       83800000   167600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57894e+03    2.34646e+04    1.65477e+04    1.45954e+03   -4.25902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24821e+03    1.41321e+05    4.72871e+05   -2.76966e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96489e+04   -2.87156e+06    5.66736e+05   -2.30483e+06    9.01366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.07671e+02    5.00079e+00    4.65180e-06


DD  step 83804999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       83805000   167610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39175e+03    2.40150e+04    1.64321e+04    1.47886e+03   -4.26166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23024e+03    1.41199e+05    4.73726e+05   -2.76822e+04   -3.53068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95016e+04   -2.87065e+06    5.63572e+05   -2.30708e+06    9.01439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08925e+02   -2.07456e+02    4.70631e+00    4.53833e-06


DD  step 83809999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       83810000   167620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62715e+03    2.35337e+04    1.65857e+04    1.46056e+03   -4.18902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40122e+03    1.41678e+05    4.69812e+05   -2.76755e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97127e+04   -2.86806e+06    5.65080e+05   -2.30298e+06    9.01502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.07356e+02   -6.03073e+01    4.54557e-06


DD  step 83814999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       83815000   167630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49288e+03    2.40116e+04    1.66355e+04    1.38774e+03   -4.20762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37830e+03    1.41193e+05    4.73353e+05   -2.77094e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96201e+04   -2.86862e+06    5.66204e+05   -2.30242e+06    9.01573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.07864e+02    5.84644e+01    4.72553e-06


DD  step 83819999  vol min/aver 0.709  load imb.: force  4.0%  pme mesh/force 0.589
           Step           Time
       83820000   167640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48573e+03    2.38829e+04    1.65280e+04    1.48716e+03   -4.20041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27359e+03    1.41451e+05    4.71768e+05   -2.77265e+04   -3.53235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93050e+04   -2.87410e+06    5.66768e+05   -2.30733e+06    9.01639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.08120e+02   -6.68309e+01    4.55950e-06


DD  step 83824999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       83825000   167650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23082e+03    2.35852e+04    1.64673e+04    1.39227e+03   -4.23678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35562e+03    1.41503e+05    4.73121e+05   -2.77278e+04   -3.53204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93781e+04   -2.87297e+06    5.63552e+05   -2.30942e+06    9.01704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08914e+02   -2.08138e+02    1.57505e+01    4.51794e-06


DD  step 83829999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       83830000   167660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50296e+03    2.39237e+04    1.64449e+04    1.34107e+03   -4.38035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47304e+03    1.40900e+05    4.74199e+05   -2.76829e+04   -3.53192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94844e+04   -2.87172e+06    5.65594e+05   -2.30612e+06    9.01773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.07466e+02    4.47500e+01    4.53392e-06


DD  step 83834999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       83835000   167670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46764e+03    2.41692e+04    1.65750e+04    1.51022e+03   -4.21356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19244e+03    1.41196e+05    4.73009e+05   -2.77115e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95106e+04   -2.86700e+06    5.66021e+05   -2.30097e+06    9.01838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.07894e+02    6.23908e+01    4.64185e-06


DD  step 83839999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       83840000   167680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67461e+03    2.37672e+04    1.64774e+04    1.44545e+03   -4.15638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34176e+03    1.41085e+05    4.73164e+05   -2.77056e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96618e+04   -2.86916e+06    5.65065e+05   -2.30410e+06    9.01908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.07806e+02    3.07961e+00    4.58732e-06


DD  step 83844999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       83845000   167690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54729e+03    2.42606e+04    1.64134e+04    1.34207e+03   -4.38682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30892e+03    1.41054e+05    4.74609e+05   -2.77194e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96026e+04   -2.86914e+06    5.64320e+05   -2.30482e+06    9.01974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.08014e+02    4.95554e+01    4.63796e-06


DD  step 83849999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       83850000   167700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47504e+03    2.39985e+04    1.64203e+04    1.35042e+03   -4.24299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34099e+03    1.41461e+05    4.72727e+05   -2.77679e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93218e+04   -2.87250e+06    5.67569e+05   -2.30493e+06    9.02044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11116e+02   -2.08740e+02    8.95200e+00    4.76168e-06


DD  step 83854999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       83855000   167710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45676e+03    2.35647e+04    1.65735e+04    1.43926e+03   -4.16066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42817e+03    1.41431e+05    4.74886e+05   -2.77726e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92615e+04   -2.87216e+06    5.66423e+05   -2.30574e+06    9.02108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.08812e+02    9.60119e+01    4.59470e-06


DD  step 83859999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       83860000   167720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78793e+03    2.41316e+04    1.64393e+04    1.40826e+03   -4.27841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17651e+03    1.41828e+05    4.72094e+05   -2.76936e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95499e+04   -2.86969e+06    5.66406e+05   -2.30329e+06    9.02178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.07626e+02   -5.32628e+01    4.62049e-06

Writing checkpoint, step 83864800 at Thu Sep 14 04:46:54 2023



DD  step 83864999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       83865000   167730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73682e+03    2.37068e+04    1.64917e+04    1.39539e+03   -4.31405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24558e+03    1.41301e+05    4.74140e+05   -2.77008e+04   -3.53333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95135e+04   -2.87281e+06    5.62442e+05   -2.31037e+06    9.02245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08305e+02   -2.07735e+02   -3.23849e+01    4.49570e-06


DD  step 83869999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       83870000   167740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54284e+03    2.39426e+04    1.64246e+04    1.49262e+03   -4.36539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33798e+03    1.40873e+05    4.75321e+05   -2.77089e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94238e+04   -2.87166e+06    5.66329e+05   -2.30533e+06    9.02311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.07856e+02    4.40505e+01    4.70200e-06


DD  step 83874999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       83875000   167750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49980e+03    2.39083e+04    1.63980e+04    1.41055e+03   -4.38438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28431e+03    1.41294e+05    4.71110e+05   -2.77126e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94254e+04   -2.87115e+06    5.65720e+05   -2.30543e+06    9.02380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.07910e+02   -2.14516e+01    4.57169e-06


DD  step 83879999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       83880000   167760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58060e+03    2.38289e+04    1.65761e+04    1.41423e+03   -4.08292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28159e+03    1.40787e+05    4.71658e+05   -2.77096e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94246e+04   -2.87147e+06    5.67346e+05   -2.30412e+06    9.02440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10994e+02   -2.07867e+02   -4.16204e+01    4.54304e-06


DD  step 83884999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       83885000   167770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43642e+03    2.37574e+04    1.66700e+04    1.39964e+03   -4.25187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19834e+03    1.40732e+05    4.74179e+05   -2.77340e+04   -3.53312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97251e+04   -2.87300e+06    5.65549e+05   -2.30746e+06    9.02507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.08232e+02    3.26089e+01    4.62190e-06


DD  step 83889999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       83890000   167780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35114e+03    2.39212e+04    1.67119e+04    1.41771e+03   -4.29878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33512e+03    1.41163e+05    4.74725e+05   -2.77061e+04   -3.53216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92599e+04   -2.87128e+06    5.63718e+05   -2.30756e+06    9.02584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09005e+02   -2.07813e+02    5.58037e+01    4.43379e-06


DD  step 83894999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       83895000   167790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49164e+03    2.41967e+04    1.64595e+04    1.44926e+03   -4.33296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26171e+03    1.41423e+05    4.71663e+05   -2.77151e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.87104e+06    5.64661e+05   -2.30638e+06    9.02651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.07949e+02   -1.97483e+01    4.65340e-06


DD  step 83899999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       83900000   167800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62299e+03    2.41803e+04    1.65848e+04    1.52971e+03   -4.32438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40223e+03    1.41421e+05    4.70181e+05   -2.76647e+04   -3.52376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94539e+04   -2.86637e+06    5.65423e+05   -2.30095e+06    9.02716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.07194e+02   -3.98164e+01    4.67330e-06


DD  step 83904999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       83905000   167810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54988e+03    2.40174e+04    1.68548e+04    1.53134e+03   -4.38904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24192e+03    1.41754e+05    4.69807e+05   -2.77428e+04   -3.52541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93639e+04   -2.86842e+06    5.64821e+05   -2.30360e+06    9.02784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.08363e+02   -3.10487e+01    4.50307e-06


DD  step 83909999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       83910000   167820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44222e+03    2.41131e+04    1.66539e+04    1.38673e+03   -4.15952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18227e+03    1.41068e+05    4.74919e+05   -2.77550e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94294e+04   -2.87231e+06    5.64918e+05   -2.30739e+06    9.02849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.08547e+02    5.35660e+01    4.47720e-06


DD  step 83914999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       83915000   167830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23140e+03    2.36520e+04    1.67711e+04    1.50868e+03   -4.24816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30224e+03    1.41590e+05    4.70823e+05   -2.76855e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95129e+04   -2.86868e+06    5.65635e+05   -2.30304e+06    9.02910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.07505e+02   -3.58341e+01    4.62454e-06


DD  step 83919999  vol min/aver 0.646  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       83920000   167840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60004e+03    2.40569e+04    1.64216e+04    1.43495e+03   -4.16753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28312e+03    1.41685e+05    4.77109e+05   -2.76980e+04   -3.53321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95857e+04   -2.86890e+06    5.66556e+05   -2.30234e+06    9.02982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.07693e+02    1.16580e+02    4.59971e-06


DD  step 83924999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       83925000   167850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31730e+03    2.39516e+04    1.66965e+04    1.50610e+03   -4.21055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28023e+03    1.41146e+05    4.72849e+05   -2.77494e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92689e+04   -2.87612e+06    5.65999e+05   -2.31012e+06    9.03050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.08463e+02   -4.72437e+00    4.72162e-06


DD  step 83929999  vol min/aver 0.690  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       83930000   167860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60436e+03    2.39858e+04    1.66414e+04    1.48309e+03   -4.12996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26187e+03    1.41187e+05    4.70572e+05   -2.77141e+04   -3.52597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95970e+04   -2.86848e+06    5.66597e+05   -2.30188e+06    9.03116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.07933e+02   -4.63148e+01    4.67127e-06


DD  step 83934999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.543
           Step           Time
       83935000   167870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28786e+03    2.35564e+04    1.64637e+04    1.38284e+03   -4.17525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42708e+03    1.41461e+05    4.73092e+05   -2.76861e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93503e+04   -2.87204e+06    5.66769e+05   -2.30528e+06    9.03176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.07514e+02    6.17316e+00    4.68872e-06


DD  step 83939999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       83940000   167880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14348e+03    2.37049e+04    1.66256e+04    1.36613e+03   -4.19959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38264e+03    1.41390e+05    4.72229e+05   -2.77124e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94131e+04   -2.87013e+06    5.64452e+05   -2.30568e+06    9.03252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.07907e+02    3.60943e+01    4.55404e-06


DD  step 83944999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       83945000   167890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56868e+03    2.35560e+04    1.65686e+04    1.46936e+03   -4.25761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24086e+03    1.41483e+05    4.71277e+05   -2.77032e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94839e+04   -2.87095e+06    5.66641e+05   -2.30431e+06    9.03314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.07771e+02   -7.08564e+01    4.73820e-06


DD  step 83949999  vol min/aver 0.702  load imb.: force  4.0%  pme mesh/force 0.571
           Step           Time
       83950000   167900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34522e+03    2.40911e+04    1.64176e+04    1.48117e+03   -4.16809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34477e+03    1.41193e+05    4.72399e+05   -2.77011e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91910e+04   -2.87062e+06    5.64780e+05   -2.30584e+06    9.03382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.07738e+02    1.19927e+01    4.67019e-06


DD  step 83954999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.570
           Step           Time
       83955000   167910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33362e+03    2.38123e+04    1.64508e+04    1.34270e+03   -4.15419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29177e+03    1.41649e+05    4.72223e+05   -2.76828e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93674e+04   -2.87085e+06    5.65522e+05   -2.30533e+06    9.03448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.07464e+02   -2.14047e+01    4.69258e-06


DD  step 83959999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       83960000   167920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45524e+03    2.40247e+04    1.65497e+04    1.43876e+03   -4.19751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41938e+03    1.41228e+05    4.71231e+05   -2.77125e+04   -3.52685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95881e+04   -2.86883e+06    5.65922e+05   -2.30290e+06    9.03517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.07910e+02    4.46038e+01    4.66847e-06


DD  step 83964999  vol min/aver 0.687  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       83965000   167930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48987e+03    2.39275e+04    1.65198e+04    1.45962e+03   -4.35475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25318e+03    1.41041e+05    4.70969e+05   -2.76581e+04   -3.52884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92694e+04   -2.87192e+06    5.64393e+05   -2.30753e+06    9.03580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.07095e+02   -6.17755e+01    4.79297e-06


DD  step 83969999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       83970000   167940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45444e+03    2.38896e+04    1.66471e+04    1.46410e+03   -4.20779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29891e+03    1.41470e+05    4.74318e+05   -2.76905e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96213e+04   -2.87067e+06    5.63959e+05   -2.30671e+06    9.03653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.07580e+02    5.73249e+01    4.71746e-06


DD  step 83974999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       83975000   167950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33005e+03    2.40871e+04    1.65514e+04    1.46891e+03   -4.14257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29422e+03    1.41493e+05    4.71729e+05   -2.77206e+04   -3.52512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96074e+04   -2.86642e+06    5.65998e+05   -2.30042e+06    9.03716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.08031e+02    6.05670e+01    4.83048e-06


DD  step 83979999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       83980000   167960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61712e+03    2.41641e+04    1.65647e+04    1.31608e+03   -4.18004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28436e+03    1.41476e+05    4.75807e+05   -2.77256e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95718e+04   -2.87123e+06    5.66188e+05   -2.30505e+06    9.03786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.08106e+02    7.86677e+01    4.81510e-06


DD  step 83984999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       83985000   167970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56742e+03    2.34713e+04    1.63308e+04    1.38952e+03   -4.13070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28070e+03    1.40989e+05    4.73110e+05   -2.76937e+04   -3.53204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94106e+04   -2.87331e+06    5.65124e+05   -2.30819e+06    9.03846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07627e+02   -6.72506e+01    4.66318e-06


DD  step 83989999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       83990000   167980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26850e+03    2.46632e+04    1.66307e+04    1.41964e+03   -4.44647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37412e+03    1.41358e+05    4.75412e+05   -2.76886e+04   -3.53321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93764e+04   -2.87084e+06    5.68190e+05   -2.30265e+06    9.03917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11456e+02   -2.07552e+02    6.94940e+01    4.69892e-06

Writing checkpoint, step 83994600 at Thu Sep 14 05:01:54 2023



DD  step 83994999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       83995000   167990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38340e+03    2.40278e+04    1.64469e+04    1.47594e+03   -4.20484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38062e+03    1.41270e+05    4.72885e+05   -2.77389e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95526e+04   -2.87206e+06    5.66924e+05   -2.30514e+06    9.03985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10762e+02   -2.08306e+02    1.31239e+01    4.81399e-06


DD  step 83999999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       84000000   168000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23400e+03    2.44263e+04    1.65605e+04    1.45621e+03   -4.35466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31582e+03    1.41477e+05    4.69657e+05   -2.76929e+04   -3.52512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96234e+04   -2.86842e+06    5.67514e+05   -2.30090e+06    9.04047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11085e+02   -2.07615e+02   -1.95237e+01    4.61433e-06


DD  step 84004999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       84005000   168010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43892e+03    2.38921e+04    1.65858e+04    1.36988e+03   -4.27644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35794e+03    1.41544e+05    4.71877e+05   -2.77031e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94535e+04   -2.87234e+06    5.65330e+05   -2.30700e+06    9.04116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.07768e+02   -2.46572e+01    4.68514e-06


DD  step 84009999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       84010000   168020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58280e+03    2.38432e+04    1.66516e+04    1.56074e+03   -4.27678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20298e+03    1.41280e+05    4.73730e+05   -2.77035e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94616e+04   -2.87160e+06    5.65899e+05   -2.30570e+06    9.04182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07774e+02   -4.38485e+01    4.65999e-06


DD  step 84014999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       84015000   168030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44337e+03    2.39693e+04    1.65809e+04    1.40370e+03   -4.24056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36274e+03    1.41364e+05    4.71863e+05   -2.77085e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95295e+04   -2.86867e+06    5.64419e+05   -2.30425e+06    9.04250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.07850e+02    1.36420e+01    4.71365e-06


DD  step 84019999  vol min/aver 0.664  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       84020000   168040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57135e+03    2.37639e+04    1.64059e+04    1.42218e+03   -4.24907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25164e+03    1.41445e+05    4.74118e+05   -2.76897e+04   -3.53312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93934e+04   -2.87269e+06    5.64641e+05   -2.30805e+06    9.04316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.07567e+02   -2.79713e+01    4.63568e-06


DD  step 84024999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       84025000   168050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29541e+03    2.38560e+04    1.66164e+04    1.39034e+03   -4.23561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31313e+03    1.41368e+05    4.73536e+05   -2.77069e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96056e+04   -2.87210e+06    5.64081e+05   -2.30801e+06    9.04383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09204e+02   -2.07826e+02    4.15326e+01    4.60910e-06


DD  step 84029999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       84030000   168060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86546e+03    2.36252e+04    1.65358e+04    1.44541e+03   -4.27898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30918e+03    1.41775e+05    4.71785e+05   -2.76774e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94342e+04   -2.86870e+06    5.64868e+05   -2.30383e+06    9.04451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.07384e+02   -4.83026e+01    4.63355e-06


DD  step 84034999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       84035000   168070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43061e+03    2.34536e+04    1.64489e+04    1.47854e+03   -4.21914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42579e+03    1.41563e+05    4.70466e+05   -2.77122e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94824e+04   -2.87049e+06    5.66592e+05   -2.30389e+06    9.04511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.07905e+02   -1.52063e+01    4.70195e-06


DD  step 84039999  vol min/aver 0.703  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       84040000   168080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60233e+03    2.37910e+04    1.64549e+04    1.33525e+03   -4.25213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36496e+03    1.41653e+05    4.71571e+05   -2.77274e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95214e+04   -2.86859e+06    5.67132e+05   -2.30146e+06    9.04586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.08133e+02    1.79761e+01    4.69244e-06


DD  step 84044999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       84045000   168090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53617e+03    2.40519e+04    1.66068e+04    1.36547e+03   -4.24014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19520e+03    1.41970e+05    4.70081e+05   -2.76593e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94280e+04   -2.87283e+06    5.67071e+05   -2.30576e+06    9.04648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.07112e+02   -1.25564e+02    4.66147e-06


DD  step 84049999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       84050000   168100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56667e+03    2.38872e+04    1.66038e+04    1.44062e+03   -4.35920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29058e+03    1.41138e+05    4.72071e+05   -2.77872e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94593e+04   -2.87342e+06    5.65672e+05   -2.30775e+06    9.04713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.09030e+02   -1.70532e+01    4.73138e-06


DD  step 84054999  vol min/aver 0.656  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       84055000   168110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35189e+03    2.40151e+04    1.65776e+04    1.41325e+03   -4.21169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25871e+03    1.41257e+05    4.75089e+05   -2.77063e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93952e+04   -2.87069e+06    5.66690e+05   -2.30400e+06    9.04780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.07816e+02    3.22582e+01    4.65866e-06


DD  step 84059999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       84060000   168120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52782e+03    2.40394e+04    1.63623e+04    1.35921e+03   -4.38519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17159e+03    1.41511e+05    4.72570e+05   -2.77093e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94382e+04   -2.87003e+06    5.66212e+05   -2.30381e+06    9.04849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.07861e+02   -2.68025e+01    4.77396e-06


DD  step 84064999  vol min/aver 0.668  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       84065000   168130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32188e+03    2.32829e+04    1.65425e+04    1.37105e+03   -4.19414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38114e+03    1.41540e+05    4.72532e+05   -2.76736e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95539e+04   -2.87404e+06    5.66569e+05   -2.30747e+06    9.04912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.07326e+02   -3.49389e+01    4.67067e-06


DD  step 84069999  vol min/aver 0.667  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       84070000   168140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49949e+03    2.41607e+04    1.65408e+04    1.30635e+03   -4.35601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30300e+03    1.40723e+05    4.73224e+05   -2.77158e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95557e+04   -2.87179e+06    5.66111e+05   -2.30568e+06    9.04980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.07958e+02    2.30547e+01    4.65646e-06


DD  step 84074999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       84075000   168150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72486e+03    2.39995e+04    1.66792e+04    1.46679e+03   -4.20437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25519e+03    1.40913e+05    4.73951e+05   -2.77156e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94723e+04   -2.87088e+06    5.66680e+05   -2.30420e+06    9.05046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.07955e+02    6.70035e+00    4.68377e-06


DD  step 84079999  vol min/aver 0.680  load imb.: force  3.8%  pme mesh/force 0.549
           Step           Time
       84080000   168160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72422e+03    2.38484e+04    1.64984e+04    1.46818e+03   -4.36961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11703e+03    1.42102e+05    4.69993e+05   -2.77068e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94979e+04   -2.87069e+06    5.67365e+05   -2.30333e+06    9.05109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11004e+02   -2.07823e+02   -9.66228e+01    4.73116e-06


DD  step 84084999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       84085000   168170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36174e+03    2.42918e+04    1.64127e+04    1.51606e+03   -4.26622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24330e+03    1.41485e+05    4.71510e+05   -2.77148e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94000e+04   -2.87154e+06    5.67832e+05   -2.30371e+06    9.05177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.07944e+02    1.43100e+01    4.66398e-06


DD  step 84089999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       84090000   168180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66219e+03    2.41987e+04    1.64503e+04    1.33369e+03   -4.25934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27650e+03    1.41365e+05    4.74049e+05   -2.77355e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96245e+04   -2.87178e+06    5.64288e+05   -2.30749e+06    9.05249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.08254e+02    3.91234e+01    4.60480e-06


DD  step 84094999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       84095000   168190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28603e+03    2.39343e+04    1.66053e+04    1.41906e+03   -4.39705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36605e+03    1.41233e+05    4.72336e+05   -2.77093e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95735e+04   -2.87134e+06    5.63929e+05   -2.30741e+06    9.05307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.07862e+02   -1.56869e+01    4.71364e-06


DD  step 84099999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       84100000   168200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65522e+03    2.39580e+04    1.63861e+04    1.37261e+03   -4.26445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23423e+03    1.41551e+05    4.66934e+05   -2.76409e+04   -3.52137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96716e+04   -2.86751e+06    5.65718e+05   -2.30179e+06    9.05373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.06838e+02   -1.42158e+02    4.68483e-06


DD  step 84104999  vol min/aver 0.702  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       84105000   168210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37415e+03    2.37629e+04    1.65959e+04    1.36969e+03   -4.32676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26295e+03    1.41564e+05    4.72823e+05   -2.77121e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91093e+04   -2.87475e+06    5.66507e+05   -2.30825e+06    9.05442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.07903e+02   -3.49431e+01    4.71254e-06


DD  step 84109999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       84110000   168220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54942e+03    2.38428e+04    1.64996e+04    1.44252e+03   -4.25093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33327e+03    1.41621e+05    4.72796e+05   -2.76985e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93476e+04   -2.87295e+06    5.65858e+05   -2.30709e+06    9.05513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.07699e+02    2.62723e+01    4.63072e-06


DD  step 84114999  vol min/aver 0.653  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       84115000   168230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37527e+03    2.37308e+04    1.64715e+04    1.36999e+03   -4.22006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25400e+03    1.41338e+05    4.76114e+05   -2.76894e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94836e+04   -2.87100e+06    5.66238e+05   -2.30477e+06    9.05573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.07564e+02    9.79920e+01    4.60297e-06


DD  step 84119999  vol min/aver 0.667  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       84120000   168240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40314e+03    2.37581e+04    1.65430e+04    1.44852e+03   -4.27148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34674e+03    1.41156e+05    4.71290e+05   -2.76817e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93464e+04   -2.86992e+06    5.64842e+05   -2.30507e+06    9.05644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.07447e+02    1.54762e+01    4.69417e-06

Writing checkpoint, step 84124600 at Thu Sep 14 05:16:54 2023



DD  step 84124999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       84125000   168250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50162e+03    2.39977e+04    1.64558e+04    1.39530e+03   -4.29415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28747e+03    1.41552e+05    4.73595e+05   -2.77190e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96563e+04   -2.86939e+06    5.65094e+05   -2.30429e+06    9.05714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.08007e+02    5.06032e+01    4.66272e-06


DD  step 84129999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       84130000   168260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53965e+03    2.40129e+04    1.65670e+04    1.36083e+03   -4.32087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20962e+03    1.41825e+05    4.71165e+05   -2.76892e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94718e+04   -2.86992e+06    5.64999e+05   -2.30492e+06    9.05782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.07560e+02   -6.87864e+01    4.76375e-06


DD  step 84134999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       84135000   168270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67596e+03    2.43037e+04    1.65393e+04    1.43322e+03   -4.30956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25029e+03    1.41202e+05    4.74146e+05   -2.77360e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93642e+04   -2.87174e+06    5.65546e+05   -2.30619e+06    9.05854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.08262e+02    2.37163e+01    4.44525e-06


DD  step 84139999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       84140000   168280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29794e+03    2.39368e+04    1.63922e+04    1.29530e+03   -4.35787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30485e+03    1.42047e+05    4.71030e+05   -2.76750e+04   -3.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94116e+04   -2.86835e+06    5.66589e+05   -2.30176e+06    9.05913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07348e+02   -6.54892e-01    4.58788e-06


DD  step 84144999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       84145000   168290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42377e+03    2.42456e+04    1.67292e+04    1.50689e+03   -4.32553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23004e+03    1.41200e+05    4.75057e+05   -2.77350e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92365e+04   -2.87199e+06    5.64683e+05   -2.30731e+06    9.05986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.08247e+02    9.13613e+01    4.55599e-06


DD  step 84149999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       84150000   168300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52397e+03    2.42244e+04    1.65382e+04    1.44787e+03   -4.16956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21342e+03    1.40800e+05    4.73063e+05   -2.77426e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91371e+04   -2.87021e+06    5.64708e+05   -2.30550e+06    9.06050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.08360e+02   -3.86908e+00    4.57692e-06


DD  step 84154999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       84155000   168310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25393e+03    2.42710e+04    1.64995e+04    1.45608e+03   -4.22638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41855e+03    1.41276e+05    4.74482e+05   -2.76865e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94352e+04   -2.86876e+06    5.65335e+05   -2.30343e+06    9.06121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.07521e+02    5.91360e+01    4.54930e-06


DD  step 84159999  vol min/aver 0.646  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       84160000   168320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25262e+03    2.38203e+04    1.65510e+04    1.48342e+03   -4.25310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35587e+03    1.41311e+05    4.72590e+05   -2.76953e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95272e+04   -2.87158e+06    5.64936e+05   -2.30664e+06    9.06184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.07652e+02    5.55869e+00    4.47635e-06


DD  step 84164999  vol min/aver 0.653  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       84165000   168330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27855e+03    2.37941e+04    1.67325e+04    1.37593e+03   -4.34543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21985e+03    1.41327e+05    4.73923e+05   -2.77857e+04   -3.53508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92987e+04   -2.87526e+06    5.65976e+05   -2.30928e+06    9.06252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.09008e+02    4.67384e+01    4.54141e-06


DD  step 84169999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       84170000   168340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60303e+03    2.40832e+04    1.66943e+04    1.50104e+03   -4.35512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19218e+03    1.41482e+05    4.72602e+05   -2.77307e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93100e+04   -2.87136e+06    5.66475e+05   -2.30488e+06    9.06319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.08182e+02   -1.52495e+01    4.65316e-06


DD  step 84174999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       84175000   168350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39574e+03    2.36699e+04    1.67082e+04    1.51098e+03   -4.23865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19778e+03    1.41355e+05    4.71826e+05   -2.76964e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95349e+04   -2.86971e+06    5.66619e+05   -2.30310e+06    9.06378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.07668e+02   -3.15053e+01    4.53781e-06


DD  step 84179999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       84180000   168360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38587e+03    2.35730e+04    1.65731e+04    1.44502e+03   -4.28951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32993e+03    1.41489e+05    4.73822e+05   -2.77512e+04   -3.53417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91544e+04   -2.87444e+06    5.65534e+05   -2.30891e+06    9.06448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.08489e+02   -1.67039e+00    4.59062e-06


DD  step 84184999  vol min/aver 0.653  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       84185000   168370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65225e+03    2.40086e+04    1.64304e+04    1.32620e+03   -4.29697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19802e+03    1.41669e+05    4.71206e+05   -2.76753e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96021e+04   -2.87001e+06    5.64378e+05   -2.30563e+06    9.06517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09367e+02   -2.07352e+02   -2.96899e+01    4.66373e-06


DD  step 84189999  vol min/aver 0.645  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       84190000   168380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57141e+03    2.40779e+04    1.64342e+04    1.32375e+03   -4.28804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33417e+03    1.41515e+05    4.74431e+05   -2.76818e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94457e+04   -2.87203e+06    5.66378e+05   -2.30565e+06    9.06585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10463e+02   -2.07450e+02    1.68220e+01    4.58967e-06


DD  step 84194999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       84195000   168390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42102e+03    2.41448e+04    1.64603e+04    1.39352e+03   -4.13524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23266e+03    1.41549e+05    4.71710e+05   -2.76744e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94994e+04   -2.87107e+06    5.66717e+05   -2.30435e+06    9.06651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.07339e+02   -1.33000e+00    4.66222e-06


DD  step 84199999  vol min/aver 0.646  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       84200000   168400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77812e+03    2.38083e+04    1.64160e+04    1.44108e+03   -4.13004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23184e+03    1.41224e+05    4.77237e+05   -2.77129e+04   -3.53673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94351e+04   -2.87301e+06    5.64346e+05   -2.30866e+06    9.06724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09349e+02   -2.07916e+02    8.39050e+01    4.64015e-06


DD  step 84204999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       84205000   168410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59426e+03    2.41007e+04    1.64120e+04    1.49447e+03   -4.27856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22207e+03    1.41509e+05    4.71673e+05   -2.76814e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93097e+04   -2.87091e+06    5.65912e+05   -2.30500e+06    9.06783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07444e+02   -2.22417e+01    4.62349e-06


DD  step 84209999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.570
           Step           Time
       84210000   168420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80526e+03    2.34838e+04    1.67813e+04    1.47825e+03   -4.29035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44191e+03    1.41918e+05    4.72181e+05   -2.77325e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94416e+04   -2.87099e+06    5.64681e+05   -2.30631e+06    9.06860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.08210e+02    1.36446e+01    4.60402e-06


DD  step 84214999  vol min/aver 0.678  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       84215000   168430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47689e+03    2.38222e+04    1.65651e+04    1.44365e+03   -4.20317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34532e+03    1.41425e+05    4.76597e+05   -2.76885e+04   -3.53522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96245e+04   -2.87182e+06    5.65013e+05   -2.30680e+06    9.06922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.07551e+02    7.94962e+01    4.44843e-06


DD  step 84219999  vol min/aver 0.654  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       84220000   168440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47062e+03    2.40037e+04    1.64974e+04    1.36323e+03   -4.31394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27561e+03    1.41255e+05    4.77684e+05   -2.76935e+04   -3.53489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95317e+04   -2.87082e+06    5.64674e+05   -2.30615e+06    9.06989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.07624e+02    1.15782e+02    4.72378e-06


DD  step 84224999  vol min/aver 0.657  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       84225000   168450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50326e+03    2.37945e+04    1.66898e+04    1.38461e+03   -4.29344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15064e+03    1.41817e+05    4.71962e+05   -2.77441e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95133e+04   -2.86938e+06    5.66690e+05   -2.30269e+06    9.07050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.08383e+02    8.69232e-01    4.41716e-06


DD  step 84229999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       84230000   168460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49440e+03    2.37617e+04    1.65959e+04    1.40379e+03   -4.25633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21307e+03    1.41467e+05    4.69994e+05   -2.76801e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96451e+04   -2.87014e+06    5.64908e+05   -2.30523e+06    9.07119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.07425e+02   -1.21177e+02    4.64191e-06


DD  step 84234999  vol min/aver 0.635  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       84235000   168470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47464e+03    2.40562e+04    1.66112e+04    1.51436e+03   -4.38277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33714e+03    1.41534e+05    4.71663e+05   -2.77102e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93589e+04   -2.86906e+06    5.66754e+05   -2.30230e+06    9.07186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.07875e+02   -3.69461e-01    4.60643e-06


DD  step 84239999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       84240000   168480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38657e+03    2.39959e+04    1.65646e+04    1.54469e+03   -4.15573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33538e+03    1.41298e+05    4.73633e+05   -2.76923e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97535e+04   -2.86825e+06    5.64245e+05   -2.30400e+06    9.07254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09294e+02   -2.07606e+02    2.43181e+01    4.69408e-06


DD  step 84244999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       84245000   168490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25599e+03    2.35709e+04    1.66678e+04    1.43926e+03   -4.29051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34964e+03    1.41602e+05    4.71751e+05   -2.76812e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93239e+04   -2.87217e+06    5.64428e+05   -2.30774e+06    9.07317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07441e+02   -3.80170e+01    4.55822e-06


DD  step 84249999  vol min/aver 0.658  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       84250000   168500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87322e+03    2.38216e+04    1.65794e+04    1.41496e+03   -4.25730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14954e+03    1.41251e+05    4.78060e+05   -2.77638e+04   -3.53830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94451e+04   -2.87373e+06    5.65959e+05   -2.30777e+06    9.07392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.08679e+02    8.32659e+01    4.53493e-06

Writing checkpoint, step 84254600 at Thu Sep 14 05:31:54 2023



DD  step 84254999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       84255000   168510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53824e+03    2.40644e+04    1.65604e+04    1.40079e+03   -4.45589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34955e+03    1.41531e+05    4.71290e+05   -2.76690e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.86771e+06    5.65686e+05   -2.30203e+06    9.07457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.07258e+02    1.92240e+01    4.73999e-06


DD  step 84259999  vol min/aver 0.672  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       84260000   168520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50399e+03    2.42859e+04    1.65529e+04    1.39731e+03   -4.14238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22100e+03    1.41293e+05    4.72287e+05   -2.76831e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95945e+04   -2.86928e+06    5.67674e+05   -2.30160e+06    9.07522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11173e+02   -2.07470e+02    9.31046e-01    4.56158e-06


DD  step 84264999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       84265000   168530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53877e+03    2.36782e+04    1.65305e+04    1.46812e+03   -4.24482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22176e+03    1.41229e+05    4.70560e+05   -2.77167e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95344e+04   -2.87326e+06    5.67078e+05   -2.30618e+06    9.07588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.07972e+02   -6.75777e+01    4.58113e-06


DD  step 84269999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       84270000   168540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45671e+03    2.35730e+04    1.65338e+04    1.35228e+03   -4.23381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36225e+03    1.41610e+05    4.71938e+05   -2.77285e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93570e+04   -2.87085e+06    5.65125e+05   -2.30573e+06    9.07658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.08150e+02    2.53029e+01    4.54879e-06


DD  step 84274999  vol min/aver 0.649  load imb.: force  3.2%  pme mesh/force 0.550
           Step           Time
       84275000   168550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44859e+03    2.38165e+04    1.65833e+04    1.38371e+03   -4.21148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29453e+03    1.41166e+05    4.74998e+05   -2.77046e+04   -3.53300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95213e+04   -2.87171e+06    5.65030e+05   -2.30668e+06    9.07727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.07791e+02    6.02729e+01    4.59309e-06


DD  step 84279999  vol min/aver 0.644  load imb.: force  1.7%  pme mesh/force 0.557
           Step           Time
       84280000   168560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62370e+03    2.41400e+04    1.64556e+04    1.42004e+03   -4.19889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35932e+03    1.41357e+05    4.72506e+05   -2.77052e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93725e+04   -2.86980e+06    5.66471e+05   -2.30333e+06    9.07794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.07799e+02    3.58509e+01    4.53763e-06


DD  step 84284999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       84285000   168570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33011e+03    2.34005e+04    1.65634e+04    1.42075e+03   -4.25382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36167e+03    1.41433e+05    4.72627e+05   -2.77438e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95332e+04   -2.87460e+06    5.65130e+05   -2.30947e+06    9.07862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.08379e+02   -5.67055e+00    4.65904e-06


DD  step 84289999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       84290000   168580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66106e+03    2.36945e+04    1.65104e+04    1.47368e+03   -4.23868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13750e+03    1.41781e+05    4.71906e+05   -2.77243e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93047e+04   -2.87220e+06    5.66490e+05   -2.30571e+06    9.07926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.08087e+02   -5.29655e+01    4.61087e-06


DD  step 84294999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       84295000   168590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45745e+03    2.45128e+04    1.66822e+04    1.45082e+03   -4.14868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33893e+03    1.41644e+05    4.69592e+05   -2.76752e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96013e+04   -2.86899e+06    5.67887e+05   -2.30110e+06    9.07997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11290e+02   -2.07350e+02   -6.44994e+01    4.91051e-06


DD  step 84299999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       84300000   168600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57508e+03    2.38693e+04    1.64451e+04    1.37486e+03   -4.28911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32123e+03    1.41164e+05    4.74115e+05   -2.76911e+04   -3.53273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95577e+04   -2.87229e+06    5.64874e+05   -2.30741e+06    9.08066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.07589e+02    2.77748e+01    4.60796e-06


DD  step 84304999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       84305000   168610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79693e+03    2.42085e+04    1.65411e+04    1.43726e+03   -4.23402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22674e+03    1.41173e+05    4.72415e+05   -2.76824e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94202e+04   -2.86877e+06    5.64058e+05   -2.30472e+06    9.08135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09191e+02   -2.07458e+02   -3.61966e+00    4.36836e-06


DD  step 84309999  vol min/aver 0.653  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       84310000   168620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41488e+03    2.34361e+04    1.64716e+04    1.39139e+03   -4.19332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41779e+03    1.41540e+05    4.71856e+05   -2.76991e+04   -3.53121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95337e+04   -2.87304e+06    5.63715e+05   -2.30933e+06    9.08200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09003e+02   -2.07708e+02   -6.23610e+01    4.48980e-06


DD  step 84314999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       84315000   168630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68804e+03    2.38716e+04    1.63262e+04    1.39241e+03   -4.17506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18628e+03    1.41028e+05    4.71903e+05   -2.77273e+04   -3.52549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95678e+04   -2.86743e+06    5.66770e+05   -2.30066e+06    9.08265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.08132e+02    7.68814e-01    4.57088e-06


DD  step 84319999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       84320000   168640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59102e+03    2.37285e+04    1.65015e+04    1.41688e+03   -4.14570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27376e+03    1.41487e+05    4.72726e+05   -2.77015e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92707e+04   -2.87086e+06    5.65870e+05   -2.30499e+06    9.08329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.07745e+02    1.50692e+01    4.57508e-06


DD  step 84324999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       84325000   168650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54300e+03    2.36969e+04    1.65865e+04    1.43380e+03   -4.25903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29819e+03    1.41207e+05    4.72020e+05   -2.77525e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94347e+04   -2.86997e+06    5.64161e+05   -2.30581e+06    9.08397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09248e+02   -2.08509e+02   -3.55262e+01    4.63819e-06


DD  step 84329999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       84330000   168660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70267e+03    2.36982e+04    1.65527e+04    1.46629e+03   -4.21408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28355e+03    1.40806e+05    4.73704e+05   -2.76276e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93814e+04   -2.87020e+06    5.64486e+05   -2.30572e+06    9.08468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.06640e+02    5.40375e+00    4.61194e-06


DD  step 84334999  vol min/aver 0.656  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       84335000   168670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34906e+03    2.40637e+04    1.65758e+04    1.52351e+03   -4.26771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21136e+03    1.41561e+05    4.70447e+05   -2.77375e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92705e+04   -2.86998e+06    5.67776e+05   -2.30220e+06    9.08534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11229e+02   -2.08285e+02   -3.48584e+01    4.53868e-06


DD  step 84339999  vol min/aver 0.672  load imb.: force  4.0%  pme mesh/force 0.572
           Step           Time
       84340000   168680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61335e+03    2.43269e+04    1.67996e+04    1.54282e+03   -4.40659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14512e+03    1.41286e+05    4.72726e+05   -2.77429e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95183e+04   -2.86822e+06    5.65831e+05   -2.30239e+06    9.08607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.08365e+02   -3.80258e+00    4.62061e-06


DD  step 84344999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       84345000   168690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76781e+03    2.37519e+04    1.66230e+04    1.47267e+03   -4.11295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30130e+03    1.41702e+05    4.72493e+05   -2.77165e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94424e+04   -2.87023e+06    5.66839e+05   -2.30339e+06    9.08673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10716e+02   -2.07969e+02    2.46664e+01    4.49289e-06


DD  step 84349999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       84350000   168700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35726e+03    2.40028e+04    1.66139e+04    1.38035e+03   -4.17350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35277e+03    1.41177e+05    4.72054e+05   -2.77256e+04   -3.52655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93615e+04   -2.86815e+06    5.65905e+05   -2.30224e+06    9.08736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08107e+02    1.37381e+01    4.68525e-06


DD  step 84354999  vol min/aver 0.647  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       84355000   168710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47478e+03    2.41218e+04    1.63700e+04    1.31127e+03   -4.17225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34390e+03    1.41718e+05    4.75434e+05   -2.77393e+04   -3.53388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94547e+04   -2.87156e+06    5.66315e+05   -2.30525e+06    9.08805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.08311e+02    8.65365e+01    4.55852e-06


DD  step 84359999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       84360000   168720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63849e+03    2.40895e+04    1.65114e+04    1.54876e+03   -4.19334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16961e+03    1.41842e+05    4.73828e+05   -2.77266e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94347e+04   -2.86942e+06    5.66782e+05   -2.30264e+06    9.08873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10684e+02   -2.08120e+02    6.20790e+01    4.54265e-06


DD  step 84364999  vol min/aver 0.649  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       84365000   168730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64920e+03    2.39266e+04    1.65896e+04    1.46951e+03   -4.14600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21574e+03    1.41736e+05    4.70664e+05   -2.76720e+04   -3.52530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93259e+04   -2.86754e+06    5.66462e+05   -2.30108e+06    9.08940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.07303e+02   -5.18997e+01    4.47237e-06


DD  step 84369999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       84370000   168740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59138e+03    2.37879e+04    1.64426e+04    1.44300e+03   -4.16806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32091e+03    1.41343e+05    4.72766e+05   -2.77139e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93133e+04   -2.87275e+06    5.64505e+05   -2.30825e+06    9.09008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.07931e+02   -5.89927e+01    4.56903e-06


DD  step 84374999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       84375000   168750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36538e+03    2.38917e+04    1.64578e+04    1.43479e+03   -4.24275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37648e+03    1.41363e+05    4.67291e+05   -2.76367e+04   -3.52217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97953e+04   -2.86807e+06    5.64445e+05   -2.30362e+06    9.09071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.06776e+02   -1.12550e+02    4.55855e-06


DD  step 84379999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       84380000   168760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53691e+03    2.34883e+04    1.64385e+04    1.42230e+03   -4.19052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11246e+03    1.41695e+05    4.73575e+05   -2.77174e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95534e+04   -2.87250e+06    5.64272e+05   -2.30823e+06    9.09140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09309e+02   -2.07982e+02    9.32895e+00    4.52982e-06

Writing checkpoint, step 84384650 at Thu Sep 14 05:46:54 2023



DD  step 84384999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       84385000   168770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41126e+03    2.39488e+04    1.63563e+04    1.44851e+03   -4.27108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35871e+03    1.41575e+05    4.74312e+05   -2.77561e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93066e+04   -2.87144e+06    5.66328e+05   -2.30511e+06    9.09209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.08563e+02    5.11863e+01    4.70298e-06


DD  step 84389999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       84390000   168780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57561e+03    2.37782e+04    1.62462e+04    1.41181e+03   -4.21277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44351e+03    1.41509e+05    4.76809e+05   -2.77512e+04   -3.53566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93498e+04   -2.87250e+06    5.64339e+05   -2.30816e+06    9.09275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09345e+02   -2.08490e+02    1.14564e+02    4.63576e-06


DD  step 84394999  vol min/aver 0.667  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       84395000   168790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60278e+03    2.37739e+04    1.66029e+04    1.38301e+03   -4.14425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25912e+03    1.41235e+05    4.76660e+05   -2.77403e+04   -3.53535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92708e+04   -2.87245e+06    5.66160e+05   -2.30629e+06    9.09342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.08326e+02    1.27824e+02    4.59925e-06


DD  step 84399999  vol min/aver 0.655  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       84400000   168800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81016e+03    2.39802e+04    1.66164e+04    1.38836e+03   -4.24215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07945e+03    1.40995e+05    4.71780e+05   -2.77033e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92615e+04   -2.87090e+06    5.66060e+05   -2.30484e+06    9.09404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.07771e+02   -4.10826e+01    4.59001e-06


DD  step 84404999  vol min/aver 0.655  load imb.: force  3.4%  pme mesh/force 0.552
           Step           Time
       84405000   168810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65418e+03    2.38138e+04    1.67091e+04    1.40296e+03   -4.20733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24161e+03    1.41483e+05    4.74266e+05   -2.77293e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95636e+04   -2.87045e+06    5.65158e+05   -2.30529e+06    9.09476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.08162e+02    8.60234e+01    4.62272e-06


DD  step 84409999  vol min/aver 0.660  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       84410000   168820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65835e+03    2.35559e+04    1.65838e+04    1.45267e+03   -4.40379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26566e+03    1.40761e+05    4.71576e+05   -2.76915e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93866e+04   -2.87167e+06    5.67499e+05   -2.30417e+06    9.09537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11078e+02   -2.07594e+02   -4.19561e+01    4.68044e-06


DD  step 84414999  vol min/aver 0.652  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       84415000   168830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71653e+03    2.36930e+04    1.64064e+04    1.38745e+03   -4.26953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27609e+03    1.41541e+05    4.75520e+05   -2.77038e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92191e+04   -2.87040e+06    5.64047e+05   -2.30636e+06    9.09616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.07779e+02    5.45430e+01    4.63144e-06


DD  step 84419999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       84420000   168840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47747e+03    2.40281e+04    1.64802e+04    1.45312e+03   -4.37260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36350e+03    1.41086e+05    4.73454e+05   -2.77709e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96725e+04   -2.87010e+06    5.68102e+05   -2.30200e+06    9.09675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11408e+02   -2.08786e+02    5.88136e+01    4.50148e-06


DD  step 84424999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.575
           Step           Time
       84425000   168850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34408e+03    2.39873e+04    1.68044e+04    1.48867e+03   -4.21269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20645e+03    1.41607e+05    4.72933e+05   -2.76836e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94963e+04   -2.87127e+06    5.65347e+05   -2.30592e+06    9.09744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.07476e+02   -3.65737e+01    4.50853e-06


DD  step 84429999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       84430000   168860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18806e+03    2.34633e+04    1.66855e+04    1.44548e+03   -4.22056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34027e+03    1.41012e+05    4.72397e+05   -2.77471e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92493e+04   -2.87478e+06    5.63714e+05   -2.31106e+06    9.09806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09003e+02   -2.08428e+02    1.22812e+01    4.53591e-06


DD  step 84434999  vol min/aver 0.690  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       84435000   168870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70614e+03    2.41237e+04    1.65149e+04    1.41420e+03   -4.19044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31301e+03    1.40991e+05    4.72040e+05   -2.77162e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94497e+04   -2.87030e+06    5.65328e+05   -2.30497e+06    9.09876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.07965e+02    3.10761e+01    4.58641e-06


DD  step 84439999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       84440000   168880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40242e+03    2.38155e+04    1.65764e+04    1.45437e+03   -4.25334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26727e+03    1.41380e+05    4.70278e+05   -2.77192e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95183e+04   -2.87044e+06    5.65504e+05   -2.30494e+06    9.09936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.08010e+02   -6.09877e+01    4.63604e-06


DD  step 84444999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       84445000   168890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33813e+03    2.41855e+04    1.64341e+04    1.47963e+03   -4.20265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16276e+03    1.40835e+05    4.71670e+05   -2.77078e+04   -3.52814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95650e+04   -2.87038e+06    5.61785e+05   -2.30859e+06    9.10008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07945e+02   -2.07839e+02   -2.28783e+01    4.61302e-06


DD  step 84449999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       84450000   168900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18568e+03    2.35490e+04    1.66822e+04    1.39883e+03   -4.20993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18777e+03    1.41574e+05    4.68581e+05   -2.76788e+04   -3.52540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94890e+04   -2.87064e+06    5.66900e+05   -2.30374e+06    9.10068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.07405e+02   -8.51190e+01    4.63217e-06


DD  step 84454999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       84455000   168910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73094e+03    2.39088e+04    1.68422e+04    1.39385e+03   -4.27785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28243e+03    1.40952e+05    4.68425e+05   -2.76811e+04   -3.52397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96852e+04   -2.86871e+06    5.62803e+05   -2.30590e+06    9.10142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08503e+02   -2.07439e+02   -1.14394e+02    4.63523e-06


DD  step 84459999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       84460000   168920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52302e+03    2.41117e+04    1.66742e+04    1.49719e+03   -4.30711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20002e+03    1.41251e+05    4.74213e+05   -2.76924e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95588e+04   -2.87229e+06    5.65677e+05   -2.30661e+06    9.10207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.07608e+02   -1.53363e+01    4.65860e-06


DD  step 84464999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       84465000   168930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53158e+03    2.41019e+04    1.65879e+04    1.42358e+03   -4.34212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38560e+03    1.41389e+05    4.73132e+05   -2.77288e+04   -3.53298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93920e+04   -2.87310e+06    5.66260e+05   -2.30684e+06    9.10273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.08155e+02    2.26555e+01    4.66622e-06


DD  step 84469999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       84470000   168940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68858e+03    2.41657e+04    1.63351e+04    1.38249e+03   -4.33253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15368e+03    1.41564e+05    4.70557e+05   -2.77192e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95845e+04   -2.86911e+06    5.65905e+05   -2.30321e+06    9.10338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08010e+02   -4.11259e+01    4.52802e-06


DD  step 84474999  vol min/aver 0.694  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       84475000   168950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41901e+03    2.35337e+04    1.64848e+04    1.42067e+03   -4.28622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30498e+03    1.42094e+05    4.74196e+05   -2.76914e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96826e+04   -2.87167e+06    5.64105e+05   -2.30757e+06    9.10404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.07594e+02    5.20732e+01    4.67766e-06


DD  step 84479999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       84480000   168960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36548e+03    2.41583e+04    1.65275e+04    1.38463e+03   -4.24045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17173e+03    1.41064e+05    4.72526e+05   -2.77192e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94258e+04   -2.87042e+06    5.62113e+05   -2.30831e+06    9.10471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08125e+02   -2.08010e+02   -1.63663e+01    4.60946e-06


DD  step 84484999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       84485000   168970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45823e+03    2.38702e+04    1.65144e+04    1.48658e+03   -4.33085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30916e+03    1.41326e+05    4.71113e+05   -2.77297e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94022e+04   -2.86942e+06    5.65377e+05   -2.30404e+06    9.10533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.08167e+02   -2.12001e+01    4.70775e-06


DD  step 84489999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       84490000   168980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49822e+03    2.39718e+04    1.65287e+04    1.46119e+03   -4.28645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33487e+03    1.41629e+05    4.74915e+05   -2.77107e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93991e+04   -2.87074e+06    5.64918e+05   -2.30582e+06    9.10604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.07882e+02    1.05832e+02    4.52827e-06


DD  step 84494999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       84495000   168990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24656e+03    2.36141e+04    1.65248e+04    1.45188e+03   -4.33211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25852e+03    1.41926e+05    4.70838e+05   -2.77001e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93594e+04   -2.87125e+06    5.65190e+05   -2.30606e+06    9.10664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.07724e+02   -3.40122e+01    4.65266e-06


DD  step 84499999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       84500000   169000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42041e+03    2.39668e+04    1.66058e+04    1.32618e+03   -4.34181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32877e+03    1.41804e+05    4.73532e+05   -2.76981e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95519e+04   -2.87236e+06    5.63401e+05   -2.30896e+06    9.10736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08831e+02   -2.07694e+02    6.91821e+00    4.52739e-06


DD  step 84504999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       84505000   169010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26958e+03    2.35653e+04    1.65671e+04    1.39458e+03   -4.29892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26624e+03    1.41495e+05    4.69224e+05   -2.76696e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96091e+04   -2.87321e+06    5.64208e+05   -2.30900e+06    9.10801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.07267e+02   -1.05775e+02    4.57980e-06


DD  step 84509999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       84510000   169020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54421e+03    2.37777e+04    1.65661e+04    1.43731e+03   -4.18203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36382e+03    1.41086e+05    4.72850e+05   -2.77788e+04   -3.52798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93915e+04   -2.86892e+06    5.65965e+05   -2.30296e+06    9.10866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.08905e+02    4.16512e+01    4.68496e-06

Writing checkpoint, step 84514500 at Thu Sep 14 06:01:54 2023



DD  step 84514999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       84515000   169030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48047e+03    2.41689e+04    1.64083e+04    1.38733e+03   -4.15795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17081e+03    1.41234e+05    4.75482e+05   -2.76831e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97159e+04   -2.87134e+06    5.66594e+05   -2.30475e+06    9.10934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.07469e+02    5.38916e+01    4.70969e-06


DD  step 84519999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       84520000   169040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62808e+03    2.41135e+04    1.64944e+04    1.39113e+03   -4.26704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15765e+03    1.41193e+05    4.74588e+05   -2.77011e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95834e+04   -2.86979e+06    5.66005e+05   -2.30379e+06    9.11005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.07738e+02    2.46838e+01    4.69219e-06


DD  step 84524999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       84525000   169050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37014e+03    2.41071e+04    1.65625e+04    1.41205e+03   -4.33467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32609e+03    1.41387e+05    4.73804e+05   -2.77418e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93073e+04   -2.87334e+06    5.62985e+05   -2.31035e+06    9.11070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08603e+02   -2.08348e+02    4.06659e+01    4.69726e-06


DD  step 84529999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       84530000   169060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70651e+03    2.41069e+04    1.64400e+04    1.44407e+03   -4.25790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28484e+03    1.41613e+05    4.70960e+05   -2.76453e+04   -3.52407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97886e+04   -2.86563e+06    5.65923e+05   -2.29971e+06    9.11136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.06904e+02   -6.36955e+01    4.72081e-06


DD  step 84534999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       84535000   169070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25502e+03    2.39641e+04    1.65788e+04    1.48711e+03   -4.35847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37791e+03    1.41559e+05    4.74887e+05   -2.76990e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94532e+04   -2.86937e+06    5.65906e+05   -2.30347e+06    9.11198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.07708e+02    1.53324e+02    4.71207e-06


DD  step 84539999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       84540000   169080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40891e+03    2.42635e+04    1.65833e+04    1.46755e+03   -4.12198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32912e+03    1.41211e+05    4.73674e+05   -2.76133e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94941e+04   -2.86797e+06    5.66398e+05   -2.30157e+06    9.11266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10474e+02   -2.06425e+02   -2.66391e+00    4.56750e-06


DD  step 84544999  vol min/aver 0.656  load imb.: force  4.0%  pme mesh/force 0.569
           Step           Time
       84545000   169090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73584e+03    2.43859e+04    1.66777e+04    1.47604e+03   -4.21255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18718e+03    1.40688e+05    4.72059e+05   -2.76740e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93857e+04   -2.86861e+06    5.68388e+05   -2.30022e+06    9.11336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11565e+02   -2.07334e+02   -3.76777e+01    4.61225e-06


DD  step 84549999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       84550000   169100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46365e+03    2.33130e+04    1.66184e+04    1.44542e+03   -4.12941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40174e+03    1.41345e+05    4.72285e+05   -2.76748e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.87123e+06    5.66010e+05   -2.30522e+06    9.11402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.07345e+02   -2.41104e+00    4.72750e-06


DD  step 84554999  vol min/aver 0.611  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       84555000   169110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35426e+03    2.35893e+04    1.63891e+04    1.41031e+03   -4.24886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27459e+03    1.41794e+05    4.73279e+05   -2.77371e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95821e+04   -2.87067e+06    5.63934e+05   -2.30674e+06    9.11471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.08278e+02    8.43644e+01    4.61264e-06


DD  step 84559999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       84560000   169120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46487e+03    2.35626e+04    1.66162e+04    1.50239e+03   -4.34570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34363e+03    1.41474e+05    4.73421e+05   -2.77656e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91715e+04   -2.87316e+06    5.64136e+05   -2.30902e+06    9.11543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.08707e+02    5.11776e+01    4.63294e-06


DD  step 84564999  vol min/aver 0.661  load imb.: force  4.5%  pme mesh/force 0.566
           Step           Time
       84565000   169130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27408e+03    2.38686e+04    1.64387e+04    1.43255e+03   -4.32675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20854e+03    1.41569e+05    4.76832e+05   -2.77700e+04   -3.53803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94893e+04   -2.87502e+06    5.64041e+05   -2.31098e+06    9.11610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09182e+02   -2.08772e+02    1.03741e+02    4.50571e-06


DD  step 84569999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       84570000   169140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40481e+03    2.39455e+04    1.63990e+04    1.46195e+03   -4.11302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40671e+03    1.41910e+05    4.71041e+05   -2.77022e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94013e+04   -2.86748e+06    5.63384e+05   -2.30410e+06    9.11679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08822e+02   -2.07754e+02    1.10633e+01    4.73720e-06


DD  step 84574999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       84575000   169150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45421e+03    2.38364e+04    1.65112e+04    1.39140e+03   -4.21738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25694e+03    1.41281e+05    4.70510e+05   -2.76694e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92899e+04   -2.87164e+06    5.66818e+05   -2.30482e+06    9.11740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.07265e+02   -6.84557e+01    4.70956e-06


DD  step 84579999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       84580000   169160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41749e+03    2.40081e+04    1.62953e+04    1.42224e+03   -4.06859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27718e+03    1.42134e+05    4.72380e+05   -2.76998e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91595e+04   -2.86933e+06    5.66203e+05   -2.30313e+06    9.11807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.07719e+02    2.93493e+01    4.64429e-06


DD  step 84584999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       84585000   169170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55367e+03    2.37077e+04    1.64166e+04    1.34025e+03   -4.20157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35899e+03    1.41259e+05    4.74450e+05   -2.77417e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94271e+04   -2.87007e+06    5.64322e+05   -2.30575e+06    9.11873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.08347e+02    9.72720e+01    4.60981e-06


DD  step 84589999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       84590000   169180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62865e+03    2.40980e+04    1.66168e+04    1.40110e+03   -4.18977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21038e+03    1.41462e+05    4.74197e+05   -2.77655e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95223e+04   -2.87219e+06    5.66652e+05   -2.30554e+06    9.11950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.08705e+02    1.96210e+01    4.59256e-06


DD  step 84594999  vol min/aver 0.701  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       84595000   169190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58739e+03    2.38133e+04    1.66402e+04    1.36562e+03   -4.14586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29737e+03    1.41540e+05    4.73285e+05   -2.77584e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93106e+04   -2.87080e+06    5.65226e+05   -2.30557e+06    9.12010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.08598e+02    3.98426e+01    4.67731e-06


DD  step 84599999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       84600000   169200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80598e+03    2.40242e+04    1.64316e+04    1.47725e+03   -4.31509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13699e+03    1.41802e+05    4.70572e+05   -2.76656e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93146e+04   -2.86937e+06    5.65522e+05   -2.30385e+06    9.12082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.07207e+02   -1.05119e+02    4.55254e-06


DD  step 84604999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       84605000   169210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44895e+03    2.41693e+04    1.66194e+04    1.45246e+03   -4.20511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28223e+03    1.41430e+05    4.72874e+05   -2.77131e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94406e+04   -2.86916e+06    5.68991e+05   -2.30017e+06    9.12143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11895e+02   -2.07918e+02    4.01583e+01    4.75999e-06


DD  step 84609999  vol min/aver 0.651  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       84610000   169220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55254e+03    2.40449e+04    1.63911e+04    1.46890e+03   -4.22254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40668e+03    1.41577e+05    4.71189e+05   -2.76963e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92565e+04   -2.87056e+06    5.66670e+05   -2.30389e+06    9.12212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.07666e+02   -5.54965e+01    4.62289e-06


DD  step 84614999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       84615000   169230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19892e+03    2.38518e+04    1.65029e+04    1.43524e+03   -4.25622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30750e+03    1.42007e+05    4.76221e+05   -2.77344e+04   -3.53551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92598e+04   -2.87271e+06    5.64592e+05   -2.30812e+06    9.12278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.08238e+02    1.16898e+02    4.63642e-06


DD  step 84619999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       84620000   169240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50120e+03    2.38951e+04    1.65549e+04    1.39155e+03   -4.38292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33521e+03    1.42030e+05    4.73502e+05   -2.76566e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95656e+04   -2.87041e+06    5.64598e+05   -2.30581e+06    9.12343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.07073e+02   -3.89594e+00    4.72573e-06


DD  step 84624999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       84625000   169250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27265e+03    2.40612e+04    1.66082e+04    1.50541e+03   -4.20770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27473e+03    1.41401e+05    4.76070e+05   -2.77319e+04   -3.53441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96551e+04   -2.87150e+06    5.68099e+05   -2.30340e+06    9.12412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11407e+02   -2.08200e+02    7.85672e+01    4.56490e-06


DD  step 84629999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       84630000   169260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49072e+03    2.37853e+04    1.66480e+04    1.40140e+03   -4.20542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33224e+03    1.41985e+05    4.73249e+05   -2.77141e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93493e+04   -2.86824e+06    5.65176e+05   -2.30307e+06    9.12484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.07934e+02    2.89482e+01    4.68471e-06


DD  step 84634999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       84635000   169270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54757e+03    2.39884e+04    1.65595e+04    1.45954e+03   -4.32288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38680e+03    1.41940e+05    4.70841e+05   -2.77414e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92489e+04   -2.87071e+06    5.67809e+05   -2.30290e+06    9.12546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11247e+02   -2.08343e+02   -8.27255e-01    4.72480e-06


DD  step 84639999  vol min/aver 0.652  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       84640000   169280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48994e+03    2.39918e+04    1.65173e+04    1.40612e+03   -4.32681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24091e+03    1.41968e+05    4.71366e+05   -2.76969e+04   -3.52802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94747e+04   -2.86959e+06    5.65496e+05   -2.30409e+06    9.12608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.07676e+02   -1.80994e+01    4.71571e-06

Writing checkpoint, step 84644400 at Thu Sep 14 06:16:54 2023



DD  step 84644999  vol min/aver 0.664  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       84645000   169290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53463e+03    2.38009e+04    1.64701e+04    1.41307e+03   -4.22022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20020e+03    1.41826e+05    4.73634e+05   -2.76927e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.87178e+06    5.66087e+05   -2.30569e+06    9.12674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.07613e+02    1.25538e+01    4.46199e-06


DD  step 84649999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       84650000   169300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35657e+03    2.34702e+04    1.65054e+04    1.49555e+03   -4.28498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24094e+03    1.41910e+05    4.74563e+05   -2.77007e+04   -3.53507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93925e+04   -2.87413e+06    5.65209e+05   -2.30892e+06    9.12739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.07733e+02   -1.13652e+01    4.59269e-06


DD  step 84654999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       84655000   169310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71341e+03    2.38275e+04    1.65594e+04    1.37063e+03   -4.24164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31102e+03    1.42316e+05    4.74341e+05   -2.77317e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94787e+04   -2.86989e+06    5.66444e+05   -2.30344e+06    9.12808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.08197e+02    3.77868e+01    4.65544e-06


DD  step 84659999  vol min/aver 0.644  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       84660000   169320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41346e+03    2.39025e+04    1.64586e+04    1.38153e+03   -4.24910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42015e+03    1.41868e+05    4.70746e+05   -2.76960e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93972e+04   -2.87094e+06    5.65444e+05   -2.30550e+06    9.12875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07663e+02   -5.37544e+01    4.62716e-06


DD  step 84664999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       84665000   169330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60471e+03    2.39740e+04    1.63002e+04    1.40557e+03   -4.31452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23563e+03    1.42056e+05    4.73800e+05   -2.76187e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94397e+04   -2.86866e+06    5.65341e+05   -2.30332e+06    9.12943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.06506e+02   -3.68513e+01    4.54352e-06


DD  step 84669999  vol min/aver 0.634  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       84670000   169340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35473e+03    2.40476e+04    1.63997e+04    1.43704e+03   -4.30671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45110e+03    1.41775e+05    4.71555e+05   -2.76693e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96675e+04   -2.86923e+06    5.66064e+05   -2.30317e+06    9.13009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.07263e+02   -1.72631e+01    4.62851e-06


DD  step 84674999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       84675000   169350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51285e+03    2.35501e+04    1.66036e+04    1.42868e+03   -4.15894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36886e+03    1.41845e+05    4.67892e+05   -2.77066e+04   -3.52342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97145e+04   -2.86837e+06    5.63820e+05   -2.30455e+06    9.13078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09061e+02   -2.07821e+02   -7.69143e+01    4.63103e-06


DD  step 84679999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       84680000   169360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25807e+03    2.40765e+04    1.66551e+04    1.46431e+03   -4.26567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35099e+03    1.41716e+05    4.72396e+05   -2.77027e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97285e+04   -2.86785e+06    5.65296e+05   -2.30256e+06    9.13145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.07763e+02   -1.51170e+01    4.63487e-06


DD  step 84684999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       84685000   169370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63562e+03    2.39402e+04    1.67088e+04    1.41375e+03   -4.16418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15638e+03    1.41470e+05    4.71324e+05   -2.77084e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95409e+04   -2.87254e+06    5.64614e+05   -2.30793e+06    9.13211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.07848e+02   -1.08453e+02    4.51159e-06


DD  step 84689999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       84690000   169380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66758e+03    2.40797e+04    1.63941e+04    1.47086e+03   -4.21039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27326e+03    1.41570e+05    4.72656e+05   -2.77194e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87011e+06    5.67950e+05   -2.30216e+06    9.13278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11325e+02   -2.08012e+02    4.69787e+01    4.48845e-06


DD  step 84694999  vol min/aver 0.678  load imb.: force  3.8%  pme mesh/force 0.566
           Step           Time
       84695000   169390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60248e+03    2.36245e+04    1.62902e+04    1.36976e+03   -4.22586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19950e+03    1.41702e+05    4.72555e+05   -2.77124e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.87418e+06    5.63279e+05   -2.31090e+06    9.13347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08764e+02   -2.07908e+02   -2.08969e+01    4.47440e-06


DD  step 84699999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       84700000   169400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10939e+03    2.42397e+04    1.64359e+04    1.42038e+03   -4.25849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26308e+03    1.42027e+05    4.71040e+05   -2.76981e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96612e+04   -2.87175e+06    5.65789e+05   -2.30596e+06    9.13409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.07693e+02   -4.30323e+01    4.57519e-06


DD  step 84704999  vol min/aver 0.687  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       84705000   169410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45731e+03    2.41816e+04    1.63919e+04    1.33045e+03   -4.21864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21404e+03    1.41375e+05    4.71613e+05   -2.77328e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.86920e+06    5.63165e+05   -2.30604e+06    9.13482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08702e+02   -2.08214e+02   -1.53369e+01    4.56245e-06


DD  step 84709999  vol min/aver 0.653  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       84710000   169420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57028e+03    2.41539e+04    1.67523e+04    1.38532e+03   -4.16257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31431e+03    1.41657e+05    4.71215e+05   -2.76802e+04   -3.52455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94394e+04   -2.86591e+06    5.62193e+05   -2.30371e+06    9.13552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08169e+02   -2.07426e+02   -6.02859e-01    4.49593e-06


DD  step 84714999  vol min/aver 0.648  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       84715000   169430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65919e+03    2.36439e+04    1.67602e+04    1.44344e+03   -4.23044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19829e+03    1.41473e+05    4.71527e+05   -2.76851e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96657e+04   -2.86867e+06    5.65980e+05   -2.30269e+06    9.13609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.07499e+02   -6.02299e+01    4.53203e-06


DD  step 84719999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       84720000   169440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15599e+03    2.37825e+04    1.68102e+04    1.41180e+03   -4.26540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41592e+03    1.42072e+05    4.74158e+05   -2.77167e+04   -3.53411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92613e+04   -2.87303e+06    5.65912e+05   -2.30712e+06    9.13680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07972e+02    4.30646e+01    4.62559e-06


DD  step 84724999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       84725000   169450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69478e+03    2.41049e+04    1.66738e+04    1.43464e+03   -4.24445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22066e+03    1.41852e+05    4.74754e+05   -2.77212e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93616e+04   -2.86752e+06    5.65410e+05   -2.30211e+06    9.13749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.08039e+02    6.76005e+01    4.51299e-06


DD  step 84729999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       84730000   169460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32550e+03    2.38421e+04    1.64982e+04    1.44058e+03   -4.14828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34272e+03    1.41566e+05    4.72412e+05   -2.77602e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91199e+04   -2.87312e+06    5.66348e+05   -2.30677e+06    9.13807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.08625e+02    3.35154e+01    4.58453e-06


DD  step 84734999  vol min/aver 0.655  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       84735000   169470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76685e+03    2.37707e+04    1.66669e+04    1.43663e+03   -4.19778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10442e+03    1.41694e+05    4.69399e+05   -2.77050e+04   -3.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95546e+04   -2.86934e+06    5.65257e+05   -2.30408e+06    9.13881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.07798e+02   -1.23378e+02    4.63779e-06


DD  step 84739999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       84740000   169480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30868e+03    2.41223e+04    1.66446e+04    1.46937e+03   -4.25622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33540e+03    1.42155e+05    4.72317e+05   -2.77270e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.86897e+06    5.66130e+05   -2.30284e+06    9.13946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.08127e+02   -2.82057e+00    4.61001e-06


DD  step 84744999  vol min/aver 0.664  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       84745000   169490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52956e+03    2.36800e+04    1.62952e+04    1.37583e+03   -4.19772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20324e+03    1.42274e+05    4.72755e+05   -2.77052e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93496e+04   -2.87363e+06    5.66849e+05   -2.30678e+06    9.14011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.07800e+02   -5.42056e+01    4.64707e-06


DD  step 84749999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       84750000   169500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77339e+03    2.37446e+04    1.63907e+04    1.57049e+03   -4.27547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29095e+03    1.41788e+05    4.71932e+05   -2.76892e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94640e+04   -2.86932e+06    5.66410e+05   -2.30291e+06    9.14084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.07560e+02   -4.69405e+01    4.56586e-06


DD  step 84754999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       84755000   169510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45476e+03    2.43830e+04    1.63175e+04    1.31838e+03   -4.15932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22743e+03    1.41785e+05    4.69156e+05   -2.77280e+04   -3.52475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94203e+04   -2.86857e+06    5.64606e+05   -2.30396e+06    9.14150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.08141e+02   -9.08328e+01    4.60288e-06


DD  step 84759999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       84760000   169520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48437e+03    2.39520e+04    1.66567e+04    1.40064e+03   -4.27597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24024e+03    1.41979e+05    4.73299e+05   -2.77092e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93821e+04   -2.87026e+06    5.67540e+05   -2.30272e+06    9.14213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11100e+02   -2.07860e+02    3.91218e+01    4.62126e-06


DD  step 84764999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       84765000   169530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33274e+03    2.38837e+04    1.64147e+04    1.43996e+03   -4.20725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41080e+03    1.41851e+05    4.75454e+05   -2.76729e+04   -3.53588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.87352e+06    5.64989e+05   -2.30853e+06    9.14284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.07316e+02    2.40075e+01    4.67030e-06


DD  step 84769999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       84770000   169540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74462e+03    2.40440e+04    1.63717e+04    1.40464e+03   -4.23034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26451e+03    1.41948e+05    4.70492e+05   -2.76881e+04   -3.52545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96382e+04   -2.86746e+06    5.65904e+05   -2.30156e+06    9.14352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.07544e+02   -4.59400e+01    4.55674e-06

Writing checkpoint, step 84774150 at Thu Sep 14 06:31:54 2023



DD  step 84774999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       84775000   169550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58116e+03    2.36198e+04    1.67342e+04    1.49785e+03   -4.28703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39702e+03    1.41949e+05    4.74064e+05   -2.77396e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95881e+04   -2.87018e+06    5.65270e+05   -2.30491e+06    9.14420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08315e+02    8.71631e+01    4.57786e-06


DD  step 84779999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       84780000   169560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25913e+03    2.38264e+04    1.64101e+04    1.42157e+03   -4.39276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24276e+03    1.41885e+05    4.71396e+05   -2.77452e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92414e+04   -2.87307e+06    5.66703e+05   -2.30637e+06    9.14478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08399e+02    1.34039e+00    4.61832e-06


DD  step 84784999  vol min/aver 0.643  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       84785000   169570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52181e+03    2.35270e+04    1.66645e+04    1.48100e+03   -4.28167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31523e+03    1.42197e+05    4.74226e+05   -2.76731e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95875e+04   -2.86989e+06    5.65268e+05   -2.30462e+06    9.14550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.07320e+02    4.68416e+01    4.46328e-06


DD  step 84789999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       84790000   169580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57483e+03    2.46733e+04    1.63217e+04    1.43437e+03   -4.29097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21167e+03    1.41703e+05    4.71001e+05   -2.77366e+04   -3.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94647e+04   -2.86768e+06    5.66239e+05   -2.30144e+06    9.14619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.08271e+02   -3.60370e+01    4.53862e-06


DD  step 84794999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       84795000   169590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54751e+03    2.43275e+04    1.63523e+04    1.38565e+03   -4.28717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23276e+03    1.41701e+05    4.73292e+05   -2.76858e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94805e+04   -2.87251e+06    5.64969e+05   -2.30754e+06    9.14685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.07510e+02   -6.10550e+00    4.45281e-06


DD  step 84799999  vol min/aver 0.673  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       84800000   169600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50012e+03    2.38804e+04    1.64731e+04    1.37216e+03   -4.28400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10532e+03    1.41828e+05    4.75057e+05   -2.76915e+04   -3.53532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95857e+04   -2.87350e+06    5.63487e+05   -2.31001e+06    9.14753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08878e+02   -2.07596e+02    5.85849e+00    4.66520e-06


DD  step 84804999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       84805000   169610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32799e+03    2.36870e+04    1.63593e+04    1.51816e+03   -4.20380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28309e+03    1.42036e+05    4.69465e+05   -2.76943e+04   -3.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96742e+04   -2.86937e+06    5.62507e+05   -2.30687e+06    9.14821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08341e+02   -2.07637e+02   -6.14990e+01    4.55413e-06


DD  step 84809999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       84810000   169620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65816e+03    2.41261e+04    1.66049e+04    1.39672e+03   -4.24030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20470e+03    1.41337e+05    4.70770e+05   -2.77035e+04   -3.52393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94332e+04   -2.86634e+06    5.66289e+05   -2.30005e+06    9.14888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.07774e+02   -6.06594e+01    4.44542e-06


DD  step 84814999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       84815000   169630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67134e+03    2.42344e+04    1.65364e+04    1.46531e+03   -4.22201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08209e+03    1.41983e+05    4.68997e+05   -2.76499e+04   -3.52417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94336e+04   -2.86764e+06    5.64646e+05   -2.30300e+06    9.14950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.06973e+02   -1.62382e+02    4.67356e-06


DD  step 84819999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       84820000   169640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48806e+03    2.36572e+04    1.65371e+04    1.45899e+03   -4.38989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24421e+03    1.42153e+05    4.72252e+05   -2.76805e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93947e+04   -2.87187e+06    5.62204e+05   -2.30967e+06    9.15019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08175e+02   -2.07430e+02   -5.75731e+01    4.49472e-06


DD  step 84824999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       84825000   169650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30219e+03    2.36249e+04    1.65922e+04    1.42092e+03   -4.14117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39481e+03    1.41158e+05    4.72180e+05   -2.77837e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93015e+04   -2.87177e+06    5.64630e+05   -2.30714e+06    9.15086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.08978e+02    6.26255e+01    4.53995e-06


DD  step 84829999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       84830000   169660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60054e+03    2.39065e+04    1.65782e+04    1.45721e+03   -4.25416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39527e+03    1.41019e+05    4.71744e+05   -2.76935e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96992e+04   -2.86915e+06    5.65879e+05   -2.30327e+06    9.15158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.07624e+02   -8.55580e+00    4.59967e-06


DD  step 84834999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       84835000   169670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20668e+03    2.33457e+04    1.65784e+04    1.37051e+03   -4.05944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35394e+03    1.41002e+05    4.72759e+05   -2.77151e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93780e+04   -2.87407e+06    5.63546e+05   -2.31052e+06    9.15222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.07948e+02   -1.18017e+01    4.50681e-06


DD  step 84839999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       84840000   169680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35732e+03    2.40667e+04    1.65077e+04    1.39916e+03   -4.24571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07523e+03    1.40972e+05    4.74864e+05   -2.77299e+04   -3.53738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91781e+04   -2.87694e+06    5.65508e+05   -2.31143e+06    9.15288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.08171e+02   -3.69079e+01    4.56975e-06


DD  step 84844999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       84845000   169690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70329e+03    2.38392e+04    1.64477e+04    1.46450e+03   -4.15235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11550e+03    1.41754e+05    4.71905e+05   -2.77100e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95723e+04   -2.86903e+06    5.64566e+05   -2.30447e+06    9.15363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.07872e+02   -3.76183e+01    4.51600e-06


DD  step 84849999  vol min/aver 0.699  load imb.: force  3.3%  pme mesh/force 0.553
           Step           Time
       84850000   169700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30070e+03    2.41587e+04    1.64375e+04    1.45206e+03   -4.20671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33064e+03    1.41266e+05    4.70449e+05   -2.76735e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91511e+04   -2.87050e+06    5.65059e+05   -2.30544e+06    9.15429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.07325e+02   -3.66250e+01    4.64244e-06


DD  step 84854999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       84855000   169710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51457e+03    2.37706e+04    1.65518e+04    1.41264e+03   -4.23655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28662e+03    1.41348e+05    4.71756e+05   -2.77083e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93923e+04   -2.86905e+06    5.65666e+05   -2.30339e+06    9.15492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.07847e+02   -9.66847e+00    4.64746e-06


DD  step 84859999  vol min/aver 0.685  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       84860000   169720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56008e+03    2.39813e+04    1.66434e+04    1.39108e+03   -4.06363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25142e+03    1.41562e+05    4.75414e+05   -2.77103e+04   -3.53449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93322e+04   -2.87213e+06    5.65299e+05   -2.30683e+06    9.15568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.07876e+02    1.49094e+01    4.63219e-06


DD  step 84864999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       84865000   169730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56469e+03    2.45193e+04    1.65298e+04    1.34178e+03   -4.32954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26986e+03    1.41137e+05    4.72125e+05   -2.77181e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93491e+04   -2.86819e+06    5.67316e+05   -2.30088e+06    9.15632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.07993e+02   -2.41779e+00    4.59847e-06


DD  step 84869999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       84870000   169740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45398e+03    2.36936e+04    1.64680e+04    1.44805e+03   -4.16135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24273e+03    1.41197e+05    4.70851e+05   -2.76910e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93077e+04   -2.86994e+06    5.65491e+05   -2.30445e+06    9.15696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.07587e+02   -4.22630e+01    4.46553e-06


DD  step 84874999  vol min/aver 0.702  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       84875000   169750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56599e+03    2.36052e+04    1.66096e+04    1.40757e+03   -4.26973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30115e+03    1.42235e+05    4.73200e+05   -2.77038e+04   -3.53326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.87293e+06    5.64108e+05   -2.30882e+06    9.15770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09219e+02   -2.07779e+02   -2.54341e+01    4.45473e-06


DD  step 84879999  vol min/aver 0.691  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       84880000   169760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54831e+03    2.40110e+04    1.66604e+04    1.41618e+03   -4.31958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20665e+03    1.41562e+05    4.72936e+05   -2.76858e+04   -3.53321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95619e+04   -2.87332e+06    5.67025e+05   -2.30629e+06    9.15836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10817e+02   -2.07510e+02   -1.91653e+01    4.57960e-06


DD  step 84884999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       84885000   169770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47188e+03    2.37321e+04    1.65109e+04    1.40681e+03   -4.15955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24262e+03    1.41766e+05    4.69662e+05   -2.76839e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97016e+04   -2.87144e+06    5.63954e+05   -2.30748e+06    9.15902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09134e+02   -2.07481e+02   -1.20163e+02    4.54850e-06


DD  step 84889999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       84890000   169780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48691e+03    2.35359e+04    1.66229e+04    1.55424e+03   -4.33968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27668e+03    1.41769e+05    4.74736e+05   -2.76956e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94040e+04   -2.87241e+06    5.65158e+05   -2.30725e+06    9.15965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.07657e+02    2.33860e+01    4.53293e-06


DD  step 84894999  vol min/aver 0.666  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       84895000   169790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38308e+03    2.34921e+04    1.64110e+04    1.44687e+03   -4.20585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26914e+03    1.41768e+05    4.73587e+05   -2.77148e+04   -3.53435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94135e+04   -2.87450e+06    5.64128e+05   -2.31038e+06    9.16036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09230e+02   -2.07944e+02    4.05784e+01    4.56939e-06


DD  step 84899999  vol min/aver 0.690  load imb.: force  4.2%  pme mesh/force 0.566
           Step           Time
       84900000   169800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46655e+03    2.41017e+04    1.66851e+04    1.37374e+03   -4.27617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20278e+03    1.41716e+05    4.76802e+05   -2.77832e+04   -3.53692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93812e+04   -2.87325e+06    5.64424e+05   -2.30883e+06    9.16104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.08970e+02    9.14985e+01    4.56275e-06

Writing checkpoint, step 84904150 at Thu Sep 14 06:46:54 2023



DD  step 84904999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       84905000   169810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61517e+03    2.41314e+04    1.65130e+04    1.31177e+03   -4.20947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26617e+03    1.41025e+05    4.73209e+05   -2.77620e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94523e+04   -2.87218e+06    5.65271e+05   -2.30691e+06    9.16174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.08652e+02    2.56435e+01    4.51687e-06


DD  step 84909999  vol min/aver 0.688  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       84910000   169820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70271e+03    2.34303e+04    1.65670e+04    1.41617e+03   -4.26680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39337e+03    1.41530e+05    4.73463e+05   -2.76797e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96935e+04   -2.86970e+06    5.64252e+05   -2.30544e+06    9.16237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.07418e+02   -2.70851e+01    4.42370e-06


DD  step 84914999  vol min/aver 0.645  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       84915000   169830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57186e+03    2.44017e+04    1.66421e+04    1.53157e+03   -4.39138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24882e+03    1.41173e+05    4.71664e+05   -2.77224e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95757e+04   -2.86745e+06    5.66594e+05   -2.30085e+06    9.16305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.08058e+02    1.83164e+01    4.57598e-06


DD  step 84919999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       84920000   169840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38182e+03    2.36510e+04    1.64205e+04    1.33255e+03   -4.17251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30793e+03    1.41501e+05    4.69234e+05   -2.76797e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93547e+04   -2.87081e+06    5.65084e+05   -2.30572e+06    9.16368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.07418e+02   -1.22126e+02    4.53294e-06


DD  step 84924999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       84925000   169850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54555e+03    2.37484e+04    1.66187e+04    1.45908e+03   -4.28070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32429e+03    1.41598e+05    4.71858e+05   -2.77318e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94941e+04   -2.87421e+06    5.67732e+05   -2.30648e+06    9.16439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11205e+02   -2.08198e+02   -6.10922e+01    4.60153e-06


DD  step 84929999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       84930000   169860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46050e+03    2.37048e+04    1.66066e+04    1.44897e+03   -4.21466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32040e+03    1.41351e+05    4.72051e+05   -2.77344e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92817e+04   -2.87151e+06    5.63580e+05   -2.30793e+06    9.16506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08929e+02   -2.08238e+02   -2.02878e+01    4.44573e-06


DD  step 84934999  vol min/aver 0.659  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       84935000   169870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62276e+03    2.37988e+04    1.64933e+04    1.52091e+03   -4.19174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44879e+03    1.41651e+05    4.72202e+05   -2.76901e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95698e+04   -2.86813e+06    5.66697e+05   -2.30143e+06    9.16579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.07574e+02    5.15299e+01    4.60809e-06


DD  step 84939999  vol min/aver 0.648  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       84940000   169880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71211e+03    2.40158e+04    1.64618e+04    1.54695e+03   -4.24064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18565e+03    1.41303e+05    4.73393e+05   -2.76685e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95128e+04   -2.86933e+06    5.66258e+05   -2.30307e+06    9.16643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.07251e+02   -3.32899e+00    4.47480e-06


DD  step 84944999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       84945000   169890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50318e+03    2.41530e+04    1.66605e+04    1.34758e+03   -4.43579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35730e+03    1.41783e+05    4.73663e+05   -2.76853e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94545e+04   -2.86818e+06    5.66143e+05   -2.30204e+06    9.16707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.07502e+02    4.55293e+01    4.64851e-06


DD  step 84949999  vol min/aver 0.659  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       84950000   169900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61897e+03    2.40125e+04    1.63630e+04    1.43325e+03   -4.27656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26443e+03    1.41553e+05    4.74093e+05   -2.76601e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93673e+04   -2.87047e+06    5.67440e+05   -2.30303e+06    9.16773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11045e+02   -2.07124e+02    1.00933e+01    4.47609e-06


DD  step 84954999  vol min/aver 0.678  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       84955000   169910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42148e+03    2.41156e+04    1.65873e+04    1.44907e+03   -4.17321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26167e+03    1.41528e+05    4.72124e+05   -2.77317e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94817e+04   -2.86944e+06    5.65505e+05   -2.30393e+06    9.16842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.08197e+02    3.32256e+01    4.51637e-06


DD  step 84959999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       84960000   169920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77629e+03    2.39583e+04    1.65618e+04    1.48253e+03   -4.21941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20876e+03    1.41246e+05    4.70993e+05   -2.76892e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92676e+04   -2.86931e+06    5.69295e+05   -2.30001e+06    9.16905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12062e+02   -2.07561e+02   -3.63712e+01    4.45116e-06


DD  step 84964999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       84965000   169930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59179e+03    2.39297e+04    1.65386e+04    1.40465e+03   -4.25309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18510e+03    1.41634e+05    4.72117e+05   -2.76916e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96123e+04   -2.87274e+06    5.65746e+05   -2.30699e+06    9.16973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.07597e+02   -6.11418e+01    4.58988e-06


DD  step 84969999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       84970000   169940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68809e+03    2.39701e+04    1.64992e+04    1.40703e+03   -4.21175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10857e+03    1.41479e+05    4.75702e+05   -2.77605e+04   -3.53386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94602e+04   -2.87151e+06    5.63882e+05   -2.30763e+06    9.17042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09095e+02   -2.08630e+02    1.05231e+02    4.48431e-06


DD  step 84974999  vol min/aver 0.672  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       84975000   169950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65116e+03    2.35001e+04    1.65815e+04    1.54235e+03   -4.36865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08524e+03    1.42069e+05    4.76026e+05   -2.77782e+04   -3.53615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97196e+04   -2.87312e+06    5.64530e+05   -2.30859e+06    9.17104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.08895e+02    5.36733e+01    4.57640e-06


DD  step 84979999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       84980000   169960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37646e+03    2.41709e+04    1.63479e+04    1.30040e+03   -4.11122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18528e+03    1.41479e+05    4.71720e+05   -2.76683e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94813e+04   -2.86736e+06    5.64571e+05   -2.30279e+06    9.17174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.07248e+02    2.41030e+01    4.64854e-06


DD  step 84984999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       84985000   169970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66929e+03    2.41870e+04    1.65428e+04    1.41417e+03   -4.28846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25968e+03    1.41448e+05    4.68262e+05   -2.76435e+04   -3.52212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97791e+04   -2.86649e+06    5.66991e+05   -2.29950e+06    9.17237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.06877e+02   -1.10166e+02    4.60313e-06


DD  step 84989999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       84990000   169980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61153e+03    2.37910e+04    1.65459e+04    1.46910e+03   -4.24985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29582e+03    1.41558e+05    4.72360e+05   -2.77115e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95263e+04   -2.87175e+06    5.66403e+05   -2.30535e+06    9.17305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.07894e+02   -9.90111e+00    4.61260e-06


DD  step 84994999  vol min/aver 0.649  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       84995000   169990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60189e+03    2.37388e+04    1.64984e+04    1.44927e+03   -4.16023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31659e+03    1.41691e+05    4.74219e+05   -2.77062e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93140e+04   -2.87064e+06    5.68089e+05   -2.30255e+06    9.17371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11401e+02   -2.07815e+02    6.36179e+01    4.53575e-06


DD  step 84999999  vol min/aver 0.688  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       85000000   170000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32243e+03    2.39539e+04    1.63982e+04    1.37331e+03   -4.19305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32451e+03    1.42046e+05    4.72297e+05   -2.77232e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92367e+04   -2.87305e+06    5.65254e+05   -2.30780e+06    9.17440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08070e+02   -1.35258e+01    4.56722e-06


DD  step 85004999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       85005000   170010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26784e+03    2.36807e+04    1.63949e+04    1.46725e+03   -4.11715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27770e+03    1.41903e+05    4.77268e+05   -2.77524e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.87057e+06    5.65627e+05   -2.30495e+06    9.17501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.08508e+02    1.57284e+02    4.59511e-06


DD  step 85009999  vol min/aver 0.656  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       85010000   170020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43366e+03    2.36246e+04    1.65212e+04    1.34081e+03   -4.26285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27155e+03    1.41653e+05    4.70189e+05   -2.76455e+04   -3.52671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94643e+04   -2.87012e+06    5.66246e+05   -2.30387e+06    9.17573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.06907e+02   -7.94168e+01    4.44590e-06


DD  step 85014999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       85015000   170030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78845e+03    2.37061e+04    1.67825e+04    1.47197e+03   -4.32649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30554e+03    1.41721e+05    4.73813e+05   -2.76892e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94357e+04   -2.86871e+06    5.66110e+05   -2.30260e+06    9.17648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.07561e+02   -2.73813e+01    4.43006e-06


DD  step 85019999  vol min/aver 0.652  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       85020000   170040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45325e+03    2.35338e+04    1.64884e+04    1.40023e+03   -4.28566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28731e+03    1.41788e+05    4.72875e+05   -2.77186e+04   -3.53250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93972e+04   -2.87328e+06    5.64520e+05   -2.30876e+06    9.17712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.08000e+02   -1.40598e+01    4.42727e-06


DD  step 85024999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       85025000   170050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91528e+03    2.38304e+04    1.66454e+04    1.47970e+03   -4.27974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16326e+03    1.41553e+05    4.71458e+05   -2.76754e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94078e+04   -2.86956e+06    5.63792e+05   -2.30577e+06    9.17784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.07354e+02   -6.56691e+01    4.52013e-06


DD  step 85029999  vol min/aver 0.641  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       85030000   170060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40625e+03    2.37586e+04    1.64914e+04    1.39728e+03   -4.14779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.49052e+03    1.41547e+05    4.74179e+05   -2.77009e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94951e+04   -2.87256e+06    5.65910e+05   -2.30665e+06    9.17849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.07736e+02    4.34406e+01    4.37026e-06

Writing checkpoint, step 85033950 at Thu Sep 14 07:01:54 2023



DD  step 85034999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       85035000   170070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60520e+03    2.35659e+04    1.65026e+04    1.41203e+03   -4.22511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25332e+03    1.41595e+05    4.74330e+05   -2.77601e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97024e+04   -2.87194e+06    5.67398e+05   -2.30454e+06    9.17913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11022e+02   -2.08624e+02    6.25001e+01    4.32616e-06


DD  step 85039999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       85040000   170080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50490e+03    2.40868e+04    1.65813e+04    1.41204e+03   -4.29014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21486e+03    1.41487e+05    4.75515e+05   -2.77011e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94459e+04   -2.86976e+06    5.65534e+05   -2.30423e+06    9.17980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.07739e+02    1.02051e+02    4.35636e-06


DD  step 85044999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       85045000   170090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56774e+03    2.38544e+04    1.64805e+04    1.47321e+03   -4.21099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16526e+03    1.40973e+05    4.71335e+05   -2.76959e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93923e+04   -2.87110e+06    5.65948e+05   -2.30515e+06    9.18045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.07660e+02   -7.39391e+01    4.56115e-06


DD  step 85049999  vol min/aver 0.675  load imb.: force  4.1%  pme mesh/force 0.569
           Step           Time
       85050000   170100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25113e+03    2.37551e+04    1.67330e+04    1.48953e+03   -4.21490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40878e+03    1.41954e+05    4.70946e+05   -2.77330e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94376e+04   -2.87166e+06    5.66290e+05   -2.30537e+06    9.18113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.08217e+02   -2.00724e+01    4.43363e-06


DD  step 85054999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       85055000   170110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39305e+03    2.38732e+04    1.65005e+04    1.39508e+03   -4.20568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26720e+03    1.41036e+05    4.74032e+05   -2.76932e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95263e+04   -2.87079e+06    5.66234e+05   -2.30455e+06    9.18179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.07620e+02    7.31665e+00    4.42034e-06


DD  step 85059999  vol min/aver 0.658  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       85060000   170120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33630e+03    2.38758e+04    1.65490e+04    1.42829e+03   -4.15797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28030e+03    1.41617e+05    4.71054e+05   -2.76829e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93834e+04   -2.86959e+06    5.64989e+05   -2.30460e+06    9.18244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.07466e+02   -9.05322e+00    4.39572e-06


DD  step 85064999  vol min/aver 0.640  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       85065000   170130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48560e+03    2.40193e+04    1.65399e+04    1.45421e+03   -4.19523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14342e+03    1.41170e+05    4.72508e+05   -2.76547e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94168e+04   -2.86938e+06    5.67011e+05   -2.30237e+06    9.18313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10810e+02   -2.07044e+02   -3.43593e+01    4.47881e-06


DD  step 85069999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       85070000   170140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48315e+03    2.44837e+04    1.67434e+04    1.46886e+03   -4.39864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31633e+03    1.40969e+05    4.72871e+05   -2.77106e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95430e+04   -2.87181e+06    5.65522e+05   -2.30629e+06    9.18384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.07881e+02   -5.27501e+00    4.31055e-06


DD  step 85074999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       85075000   170150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69904e+03    2.32908e+04    1.65370e+04    1.34511e+03   -4.29423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31622e+03    1.41529e+05    4.74288e+05   -2.76977e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96117e+04   -2.87292e+06    5.66096e+05   -2.30682e+06    9.18445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.07688e+02   -5.82306e+00    4.48440e-06


DD  step 85079999  vol min/aver 0.656  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       85080000   170160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36348e+03    2.43577e+04    1.63801e+04    1.33157e+03   -4.26556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30050e+03    1.41818e+05    4.71911e+05   -2.76986e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93456e+04   -2.87046e+06    5.64892e+05   -2.30557e+06    9.18519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.07700e+02   -3.46960e+01    4.31930e-06


DD  step 85084999  vol min/aver 0.666  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       85085000   170170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29696e+03    2.43418e+04    1.64497e+04    1.38249e+03   -4.33816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41406e+03    1.41786e+05    4.70410e+05   -2.77289e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95630e+04   -2.86999e+06    5.65881e+05   -2.30411e+06    9.18584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.08155e+02    4.63576e+00    4.42727e-06


DD  step 85089999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       85090000   170180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71439e+03    2.35590e+04    1.64877e+04    1.45344e+03   -4.25145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31729e+03    1.41901e+05    4.69614e+05   -2.76713e+04   -3.52452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96343e+04   -2.86776e+06    5.66319e+05   -2.30144e+06    9.18652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.07292e+02   -9.24251e+01    4.44049e-06


DD  step 85094999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       85095000   170190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40509e+03    2.38378e+04    1.62601e+04    1.44173e+03   -4.21008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32412e+03    1.41465e+05    4.71812e+05   -2.77078e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93255e+04   -2.87079e+06    5.66138e+05   -2.30465e+06    9.18716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.07838e+02    4.05707e+00    4.46053e-06


DD  step 85099999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       85100000   170200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39451e+03    2.37990e+04    1.67988e+04    1.38058e+03   -4.30020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29171e+03    1.41348e+05    4.68765e+05   -2.76623e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93763e+04   -2.87320e+06    5.66705e+05   -2.30649e+06    9.18782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.07158e+02   -1.41463e+02    4.40777e-06


DD  step 85104999  vol min/aver 0.694  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       85105000   170210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29634e+03    2.35651e+04    1.64199e+04    1.47220e+03   -4.18782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30372e+03    1.41749e+05    4.74201e+05   -2.77350e+04   -3.53452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94437e+04   -2.87399e+06    5.62543e+05   -2.31145e+06    9.18855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08361e+02   -2.08247e+02   -2.70041e+00    4.42600e-06


DD  step 85109999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       85110000   170220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80659e+03    2.36276e+04    1.64269e+04    1.47488e+03   -4.20834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24550e+03    1.41117e+05    4.74081e+05   -2.77142e+04   -3.53339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97240e+04   -2.87281e+06    5.65891e+05   -2.30691e+06    9.18918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.07936e+02    1.11103e+01    4.33128e-06


DD  step 85114999  vol min/aver 0.691  load imb.: force  4.5%  pme mesh/force 0.576
           Step           Time
       85115000   170230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46474e+03    2.41372e+04    1.64991e+04    1.40301e+03   -4.24877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19159e+03    1.40888e+05    4.72106e+05   -2.77149e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94918e+04   -2.86903e+06    5.62507e+05   -2.30652e+06    9.18987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08341e+02   -2.07945e+02    2.19110e+00    4.37441e-06


DD  step 85119999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       85120000   170240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65470e+03    2.41893e+04    1.63788e+04    1.41210e+03   -4.17695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18054e+03    1.41762e+05    4.70776e+05   -2.76826e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92064e+04   -2.87197e+06    5.65767e+05   -2.30620e+06    9.19051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.07461e+02   -8.29840e+01    4.43784e-06


DD  step 85124999  vol min/aver 0.714  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       85125000   170250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32507e+03    2.38717e+04    1.67108e+04    1.40278e+03   -4.22178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26748e+03    1.41650e+05    4.74363e+05   -2.77239e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94580e+04   -2.87155e+06    5.65881e+05   -2.30567e+06    9.19117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.08080e+02    6.90609e+01    4.36688e-06


DD  step 85129999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       85130000   170260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48524e+03    2.39504e+04    1.62784e+04    1.43667e+03   -4.13714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24853e+03    1.41543e+05    4.72106e+05   -2.77643e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96227e+04   -2.87267e+06    5.64520e+05   -2.30815e+06    9.19183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.08686e+02   -3.14050e+01    4.54085e-06


DD  step 85134999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       85135000   170270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45598e+03    2.35801e+04    1.65328e+04    1.46366e+03   -4.26926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32003e+03    1.41625e+05    4.72171e+05   -2.77449e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95514e+04   -2.87204e+06    5.64108e+05   -2.30793e+06    9.19253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09219e+02   -2.08396e+02   -6.93098e+00    4.50821e-06


DD  step 85139999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       85140000   170280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30787e+03    2.38463e+04    1.64535e+04    1.54490e+03   -4.22068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27742e+03    1.41887e+05    4.72993e+05   -2.76464e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.87040e+06    5.65279e+05   -2.30512e+06    9.19318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.06920e+02   -5.43196e+00    4.40274e-06


DD  step 85144999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       85145000   170290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44828e+03    2.35670e+04    1.66288e+04    1.42713e+03   -4.33791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31320e+03    1.41847e+05    4.71551e+05   -2.76482e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93954e+04   -2.87045e+06    5.64101e+05   -2.30635e+06    9.19385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.06947e+02   -2.86005e+01    4.45181e-06


DD  step 85149999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       85150000   170300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54085e+03    2.39403e+04    1.66297e+04    1.47127e+03   -4.14772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30563e+03    1.41262e+05    4.71595e+05   -2.77046e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94362e+04   -2.87002e+06    5.64947e+05   -2.30507e+06    9.19449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07791e+02   -5.70559e+01    4.49241e-06


DD  step 85154999  vol min/aver 0.734  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       85155000   170310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52729e+03    2.37137e+04    1.65830e+04    1.43192e+03   -4.20779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36320e+03    1.41788e+05    4.70461e+05   -2.76915e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96167e+04   -2.87030e+06    5.66168e+05   -2.30413e+06    9.19510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.07595e+02   -6.01920e+01    4.47150e-06


DD  step 85159999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       85160000   170320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45258e+03    2.39696e+04    1.64545e+04    1.47600e+03   -4.22188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17149e+03    1.41691e+05    4.76133e+05   -2.77491e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94320e+04   -2.86925e+06    5.65755e+05   -2.30349e+06    9.19583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.08459e+02    8.00745e+01    4.43961e-06

Writing checkpoint, step 85164000 at Thu Sep 14 07:16:54 2023



DD  step 85164999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       85165000   170330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47955e+03    2.38064e+04    1.63396e+04    1.39717e+03   -4.21991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31037e+03    1.42076e+05    4.74079e+05   -2.77439e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92885e+04   -2.87199e+06    5.65231e+05   -2.30675e+06    9.19649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.08381e+02    3.30244e+01    4.34931e-06


DD  step 85169999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       85170000   170340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33408e+03    2.37670e+04    1.63705e+04    1.38199e+03   -4.21675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30681e+03    1.41675e+05    4.71452e+05   -2.76968e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94319e+04   -2.87130e+06    5.65180e+05   -2.30612e+06    9.19715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.07674e+02   -2.72309e+01    4.33318e-06


DD  step 85174999  vol min/aver 0.705  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       85175000   170350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46592e+03    2.39278e+04    1.63676e+04    1.36890e+03   -4.20448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32306e+03    1.41704e+05    4.74770e+05   -2.77395e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94534e+04   -2.87143e+06    5.64437e+05   -2.30699e+06    9.19786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.08314e+02    6.38768e+01    4.43196e-06


DD  step 85179999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.555
           Step           Time
       85180000   170360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48460e+03    2.37070e+04    1.64033e+04    1.44272e+03   -4.29151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39490e+03    1.41812e+05    4.70911e+05   -2.76980e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94126e+04   -2.87059e+06    5.65136e+05   -2.30545e+06    9.19850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.07692e+02   -4.53050e+01    4.55655e-06


DD  step 85184999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       85185000   170370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28129e+03    2.39793e+04    1.64132e+04    1.37212e+03   -4.19094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30554e+03    1.41955e+05    4.75473e+05   -2.77145e+04   -3.53409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94967e+04   -2.87172e+06    5.65127e+05   -2.30659e+06    9.19914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.07940e+02    8.99015e+01    4.34546e-06


DD  step 85189999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       85190000   170380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31328e+03    2.39549e+04    1.65345e+04    1.45260e+03   -4.19457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38211e+03    1.42423e+05    4.71620e+05   -2.76952e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95007e+04   -2.86895e+06    5.64473e+05   -2.30448e+06    9.19990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.07651e+02   -2.79016e+00    4.47709e-06


DD  step 85194999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       85195000   170390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62443e+03    2.38265e+04    1.66000e+04    1.40946e+03   -4.28863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10893e+03    1.41940e+05    4.74872e+05   -2.77682e+04   -3.53565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92929e+04   -2.87403e+06    5.64941e+05   -2.30909e+06    9.20055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.08746e+02    1.59958e+01    4.42763e-06


DD  step 85199999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       85200000   170400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68446e+03    2.41385e+04    1.65404e+04    1.41539e+03   -4.24324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29758e+03    1.41358e+05    4.72155e+05   -2.77082e+04   -3.52545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95232e+04   -2.86629e+06    5.66319e+05   -2.29997e+06    9.20121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.07845e+02    1.91870e+01    4.67178e-06


DD  step 85204999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       85205000   170410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59053e+03    2.41915e+04    1.65326e+04    1.47224e+03   -4.18166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34783e+03    1.41727e+05    4.74894e+05   -2.77129e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93952e+04   -2.86946e+06    5.69455e+05   -2.30000e+06    9.20190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12150e+02   -2.07916e+02    5.74158e+01    4.68533e-06


DD  step 85209999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       85210000   170420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42118e+03    2.37348e+04    1.64392e+04    1.47874e+03   -4.28526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22165e+03    1.41790e+05    4.71689e+05   -2.76777e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95720e+04   -2.87119e+06    5.64022e+05   -2.30717e+06    9.20258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09172e+02   -2.07388e+02   -9.53778e+01    4.44406e-06


DD  step 85214999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       85215000   170430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71352e+03    2.36911e+04    1.65914e+04    1.41781e+03   -4.22871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08797e+03    1.41579e+05    4.71545e+05   -2.76933e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92863e+04   -2.87036e+06    5.66789e+05   -2.30357e+06    9.20325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10688e+02   -2.07621e+02   -9.35435e+01    4.43683e-06


DD  step 85219999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       85220000   170440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65763e+03    2.39207e+04    1.64625e+04    1.41644e+03   -4.16357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22869e+03    1.41611e+05    4.69711e+05   -2.76678e+04   -3.52567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94868e+04   -2.86900e+06    5.65900e+05   -2.30310e+06    9.20392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07240e+02   -9.09280e+01    4.39580e-06


DD  step 85224999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       85225000   170450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38559e+03    2.35479e+04    1.62765e+04    1.39111e+03   -4.14942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29344e+03    1.41775e+05    4.72623e+05   -2.77350e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.87271e+06    5.66191e+05   -2.30652e+06    9.20461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.08246e+02    1.67065e+01    4.51536e-06


DD  step 85229999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       85230000   170460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82506e+03    2.36442e+04    1.64770e+04    1.40718e+03   -4.14768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32919e+03    1.41526e+05    4.74587e+05   -2.77005e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92490e+04   -2.87093e+06    5.66619e+05   -2.30431e+06    9.20527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.07730e+02    7.65609e+01    4.43074e-06


DD  step 85234999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       85235000   170470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60206e+03    2.38897e+04    1.64388e+04    1.43948e+03   -4.28610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27254e+03    1.41649e+05    4.69920e+05   -2.76963e+04   -3.52688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93394e+04   -2.87031e+06    5.67404e+05   -2.30291e+06    9.20590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.07666e+02   -7.36515e+01    4.50287e-06


DD  step 85239999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       85240000   170480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25334e+03    2.39447e+04    1.66165e+04    1.49904e+03   -4.19346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33688e+03    1.41382e+05    4.75111e+05   -2.77006e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93004e+04   -2.86984e+06    5.66231e+05   -2.30361e+06    9.20660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.07732e+02    1.03837e+02    4.47317e-06


DD  step 85244999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       85245000   170490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53218e+03    2.42440e+04    1.65568e+04    1.37682e+03   -4.32463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31053e+03    1.41595e+05    4.72632e+05   -2.77002e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95705e+04   -2.86929e+06    5.67180e+05   -2.30211e+06    9.20731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10903e+02   -2.07725e+02    4.19448e+01    4.49725e-06


DD  step 85249999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       85250000   170500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57661e+03    2.43478e+04    1.64062e+04    1.55564e+03   -4.36030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09457e+03    1.41337e+05    4.74629e+05   -2.76773e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95914e+04   -2.86893e+06    5.67434e+05   -2.30149e+06    9.20798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11042e+02   -2.07382e+02    2.68843e+01    4.47665e-06


DD  step 85254999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       85255000   170510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35571e+03    2.37529e+04    1.64988e+04    1.45999e+03   -4.16727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47039e+03    1.42173e+05    4.74357e+05   -2.76599e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94226e+04   -2.87195e+06    5.66558e+05   -2.30539e+06    9.20864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.07121e+02   -4.76312e+00    4.45316e-06


DD  step 85259999  vol min/aver 0.682  load imb.: force  1.7%  pme mesh/force 0.561
           Step           Time
       85260000   170520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72121e+03    2.41621e+04    1.65685e+04    1.53975e+03   -4.26728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16317e+03    1.41199e+05    4.75047e+05   -2.77092e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94580e+04   -2.86936e+06    5.66131e+05   -2.30323e+06    9.20933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.07860e+02    4.97192e+01    4.33963e-06


DD  step 85264999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       85265000   170530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89437e+03    2.41063e+04    1.65771e+04    1.49527e+03   -4.23648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13895e+03    1.41536e+05    4.71843e+05   -2.76768e+04   -3.52681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93238e+04   -2.86781e+06    5.63649e+05   -2.30416e+06    9.21001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08967e+02   -2.07375e+02   -6.36469e+01    4.50615e-06


DD  step 85269999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       85270000   170540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54254e+03    2.40190e+04    1.63155e+04    1.40609e+03   -4.24829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32513e+03    1.41564e+05    4.71455e+05   -2.77238e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94576e+04   -2.86976e+06    5.64494e+05   -2.30527e+06    9.21069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.08079e+02    4.44395e+00    4.33586e-06


DD  step 85274999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       85275000   170550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69278e+03    2.39483e+04    1.64972e+04    1.35574e+03   -4.25414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30995e+03    1.42222e+05    4.72316e+05   -2.76993e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96325e+04   -2.86854e+06    5.67316e+05   -2.30122e+06    9.21136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.07712e+02    1.50342e+01    4.46700e-06


DD  step 85279999  vol min/aver 0.638  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       85280000   170560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37588e+03    2.40112e+04    1.64683e+04    1.43643e+03   -4.27252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29548e+03    1.41815e+05    4.74993e+05   -2.76947e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97987e+04   -2.87159e+06    5.68111e+05   -2.30348e+06    9.21199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11413e+02   -2.07643e+02    7.79907e+01    4.49962e-06


DD  step 85284999  vol min/aver 0.736  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       85285000   170570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28464e+03    2.39134e+04    1.64043e+04    1.41209e+03   -4.26494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35119e+03    1.41775e+05    4.71975e+05   -2.77527e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96319e+04   -2.87199e+06    5.64988e+05   -2.30701e+06    9.21268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.08513e+02    2.98093e+01    4.41255e-06


DD  step 85289999  vol min/aver 0.708  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       85290000   170580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43221e+03    2.39592e+04    1.65871e+04    1.29601e+03   -4.28120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31625e+03    1.41566e+05    4.67648e+05   -2.76679e+04   -3.52135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96251e+04   -2.86687e+06    5.66165e+05   -2.30070e+06    9.21335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.07241e+02   -1.16698e+02    4.53794e-06

Writing checkpoint, step 85294050 at Thu Sep 14 07:31:54 2023



DD  step 85294999  vol min/aver 0.695  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       85295000   170590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45531e+03    2.39729e+04    1.64881e+04    1.40542e+03   -4.14554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47424e+03    1.41406e+05    4.70645e+05   -2.77244e+04   -3.52469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93837e+04   -2.86733e+06    5.63669e+05   -2.30366e+06    9.21401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08978e+02   -2.08088e+02   -5.97064e+00    4.46227e-06


DD  step 85299999  vol min/aver 0.717  load imb.: force  4.3%  pme mesh/force 0.577
           Step           Time
       85300000   170600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63794e+03    2.45397e+04    1.66136e+04    1.37059e+03   -4.29275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21117e+03    1.41427e+05    4.73109e+05   -2.77226e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93961e+04   -2.86995e+06    5.66653e+05   -2.30330e+06    9.21471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.08061e+02    3.10322e+01    4.44254e-06


DD  step 85304999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       85305000   170610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60066e+03    2.42038e+04    1.65038e+04    1.44007e+03   -4.26721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38473e+03    1.41755e+05    4.73859e+05   -2.77630e+04   -3.53298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95953e+04   -2.87166e+06    5.67021e+05   -2.30464e+06    9.21540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.08667e+02    7.27549e+01    4.65833e-06


DD  step 85309999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       85310000   170620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46963e+03    2.33262e+04    1.66343e+04    1.42222e+03   -4.35538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32872e+03    1.42326e+05    4.72272e+05   -2.76880e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93825e+04   -2.87192e+06    5.65664e+05   -2.30626e+06    9.21600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.07543e+02   -4.11107e+01    4.49785e-06


DD  step 85314999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       85315000   170630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33520e+03    2.38612e+04    1.64119e+04    1.42794e+03   -4.14236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31852e+03    1.42019e+05    4.72198e+05   -2.76784e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95073e+04   -2.86890e+06    5.64214e+05   -2.30468e+06    9.21671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.07399e+02    4.73297e+00    4.48921e-06


DD  step 85319999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       85320000   170640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49551e+03    2.40887e+04    1.64994e+04    1.47171e+03   -4.23423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28022e+03    1.41664e+05    4.73099e+05   -2.76845e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96180e+04   -2.87018e+06    5.67276e+05   -2.30290e+06    9.21740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10955e+02   -2.07491e+02    2.44863e+01    4.62973e-06


DD  step 85324999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       85325000   170650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49428e+03    2.35349e+04    1.66138e+04    1.43499e+03   -4.26310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44456e+03    1.41657e+05    4.72878e+05   -2.77589e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95129e+04   -2.87104e+06    5.65907e+05   -2.30513e+06    9.21809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.08605e+02    3.90569e+01    4.43504e-06


DD  step 85329999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       85330000   170660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74155e+03    2.38426e+04    1.65202e+04    1.43683e+03   -4.14041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34447e+03    1.41736e+05    4.75100e+05   -2.77204e+04   -3.53387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95657e+04   -2.87144e+06    5.66554e+05   -2.30489e+06    9.21874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10560e+02   -2.08028e+02    4.47164e+01    4.55946e-06


DD  step 85334999  vol min/aver 0.681  load imb.: force  1.7%  pme mesh/force 0.559
           Step           Time
       85335000   170670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43090e+03    2.38180e+04    1.67360e+04    1.47657e+03   -4.28243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28235e+03    1.41407e+05    4.71826e+05   -2.76566e+04   -3.52734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94076e+04   -2.86889e+06    5.65873e+05   -2.30302e+06    9.21940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.07072e+02   -8.77457e-01    4.57378e-06


DD  step 85339999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       85340000   170680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62279e+03    2.42356e+04    1.64695e+04    1.43328e+03   -4.26368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28903e+03    1.41809e+05    4.75196e+05   -2.77186e+04   -3.53340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94760e+04   -2.87085e+06    5.68194e+05   -2.30265e+06    9.22012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11459e+02   -2.08001e+02    5.72272e+01    4.41406e-06


DD  step 85344999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       85345000   170690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79914e+03    2.42783e+04    1.67434e+04    1.47050e+03   -4.25544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33644e+03    1.41557e+05    4.71404e+05   -2.77733e+04   -3.52767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.86862e+06    5.68968e+05   -2.29965e+06    9.22078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11883e+02   -2.08822e+02    4.27186e+01    4.57626e-06


DD  step 85349999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       85350000   170700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27352e+03    2.41196e+04    1.65241e+04    1.56953e+03   -4.35737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22855e+03    1.41199e+05    4.72529e+05   -2.76909e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95518e+04   -2.87122e+06    5.65984e+05   -2.30524e+06    9.22141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.07585e+02    1.70084e+01    4.46865e-06


DD  step 85354999  vol min/aver 0.679  load imb.: force  1.8%  pme mesh/force 0.561
           Step           Time
       85355000   170710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33854e+03    2.41628e+04    1.64622e+04    1.46782e+03   -4.25023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33427e+03    1.41259e+05    4.69304e+05   -2.77054e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94066e+04   -2.87139e+06    5.68284e+05   -2.30310e+06    9.22204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11508e+02   -2.07804e+02   -8.88812e+01    4.53578e-06


DD  step 85359999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       85360000   170720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44302e+03    2.37137e+04    1.68056e+04    1.47237e+03   -4.28537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28886e+03    1.41537e+05    4.70860e+05   -2.76912e+04   -3.52816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96289e+04   -2.87038e+06    5.67043e+05   -2.30334e+06    9.22274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10828e+02   -2.07591e+02   -3.57134e+01    4.50461e-06


DD  step 85364999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       85365000   170730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41916e+03    2.36982e+04    1.64995e+04    1.40733e+03   -4.24809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36152e+03    1.41636e+05    4.75182e+05   -2.77199e+04   -3.53471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87305e+06    5.64497e+05   -2.30855e+06    9.22347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.08021e+02    8.92330e+01    4.37691e-06


DD  step 85369999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       85370000   170740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43654e+03    2.37972e+04    1.63361e+04    1.46896e+03   -4.21740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47199e+03    1.41419e+05    4.73273e+05   -2.77149e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94279e+04   -2.87064e+06    5.68436e+05   -2.30220e+06    9.22411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11591e+02   -2.07945e+02    4.27986e+01    4.42711e-06


DD  step 85374999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       85375000   170750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34514e+03    2.40473e+04    1.64643e+04    1.46801e+03   -4.20390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34146e+03    1.40924e+05    4.74855e+05   -2.77491e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92844e+04   -2.87230e+06    5.65115e+05   -2.30719e+06    9.22480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.08459e+02    2.51194e+01    4.49946e-06


DD  step 85379999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       85380000   170760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49571e+03    2.39010e+04    1.64224e+04    1.37336e+03   -4.24546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43681e+03    1.41646e+05    4.70358e+05   -2.77193e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94521e+04   -2.86900e+06    5.67535e+05   -2.30146e+06    9.22550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11097e+02   -2.08012e+02   -1.02866e+01    4.61351e-06


DD  step 85384999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       85385000   170770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54342e+03    2.41043e+04    1.65176e+04    1.38093e+03   -4.21549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36489e+03    1.41571e+05    4.70321e+05   -2.77580e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92677e+04   -2.87197e+06    5.64568e+05   -2.30740e+06    9.22621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.08593e+02   -2.89154e+01    4.53194e-06


DD  step 85389999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       85390000   170780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54776e+03    2.35226e+04    1.66961e+04    1.42270e+03   -4.26700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26513e+03    1.41064e+05    4.69360e+05   -2.76530e+04   -3.52565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96844e+04   -2.87001e+06    5.64743e+05   -2.30527e+06    9.22677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.07019e+02   -1.20490e+02    4.57163e-06


DD  step 85394999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       85395000   170790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46534e+03    2.40221e+04    1.65063e+04    1.44643e+03   -4.26752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41756e+03    1.41697e+05    4.75526e+05   -2.77271e+04   -3.53492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.87241e+06    5.67173e+05   -2.30524e+06    9.22752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10899e+02   -2.08128e+02    6.64256e+01    4.55085e-06


DD  step 85399999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       85400000   170800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56646e+03    2.40099e+04    1.66335e+04    1.43119e+03   -4.17019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27853e+03    1.41283e+05    4.74488e+05   -2.76924e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93541e+04   -2.86882e+06    5.66757e+05   -2.30206e+06    9.22816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.07608e+02    3.74024e+01    4.60354e-06


DD  step 85404999  vol min/aver 0.691  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       85405000   170810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42457e+03    2.36939e+04    1.65696e+04    1.42104e+03   -4.20012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21915e+03    1.41262e+05    4.72991e+05   -2.77417e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95166e+04   -2.87141e+06    5.65991e+05   -2.30542e+06    9.22879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.08347e+02    4.60657e+00    4.31282e-06


DD  step 85409999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       85410000   170820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43169e+03    2.35640e+04    1.65728e+04    1.34391e+03   -4.31717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20809e+03    1.41709e+05    4.76787e+05   -2.77265e+04   -3.53609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91658e+04   -2.87335e+06    5.64984e+05   -2.30836e+06    9.22946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.08119e+02    5.32671e+01    4.60386e-06


DD  step 85414999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       85415000   170830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52584e+03    2.37573e+04    1.65156e+04    1.54577e+03   -4.11345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24192e+03    1.41311e+05    4.72700e+05   -2.77313e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91901e+04   -2.87290e+06    5.64770e+05   -2.30813e+06    9.23017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.08191e+02    1.62074e+01    4.48918e-06


DD  step 85419999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       85420000   170840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60962e+03    2.42218e+04    1.66040e+04    1.46438e+03   -4.23367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37341e+03    1.41434e+05    4.73057e+05   -2.76901e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98318e+04   -2.86989e+06    5.65628e+05   -2.30426e+06    9.23086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.07574e+02    3.45544e+01    4.53221e-06

Writing checkpoint, step 85424100 at Thu Sep 14 07:46:54 2023



DD  step 85424999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       85425000   170850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61809e+03    2.34104e+04    1.65020e+04    1.39339e+03   -4.19673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45434e+03    1.41717e+05    4.73798e+05   -2.77701e+04   -3.53384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92761e+04   -2.87364e+06    5.65910e+05   -2.30773e+06    9.23149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.08774e+02    1.76760e+01    4.44893e-06


DD  step 85429999  vol min/aver 0.701  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       85430000   170860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50146e+03    2.39007e+04    1.63935e+04    1.43881e+03   -4.20550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31342e+03    1.41227e+05    4.72416e+05   -2.77454e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94628e+04   -2.87156e+06    5.65933e+05   -2.30563e+06    9.23213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.08402e+02    6.26667e+01    4.63903e-06


DD  step 85434999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       85435000   170870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42008e+03    2.40141e+04    1.65409e+04    1.45989e+03   -4.30741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31097e+03    1.41027e+05    4.74362e+05   -2.77160e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94160e+04   -2.87161e+06    5.65425e+05   -2.30618e+06    9.23280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.07962e+02    3.14886e+01    4.31945e-06


DD  step 85439999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       85440000   170880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55928e+03    2.42138e+04    1.64300e+04    1.48194e+03   -4.24776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33843e+03    1.40912e+05    4.69916e+05   -2.76674e+04   -3.52386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97661e+04   -2.86716e+06    5.65866e+05   -2.30129e+06    9.23350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.07234e+02   -3.13336e+01    4.46746e-06


DD  step 85444999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       85445000   170890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54335e+03    2.37832e+04    1.63159e+04    1.37653e+03   -4.06346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28845e+03    1.41418e+05    4.72362e+05   -2.76850e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96412e+04   -2.87051e+06    5.64219e+05   -2.30629e+06    9.23415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.07497e+02   -2.13097e+01    4.44396e-06


DD  step 85449999  vol min/aver 0.698  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       85450000   170900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34580e+03    2.38870e+04    1.64250e+04    1.37738e+03   -4.23854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31590e+03    1.41321e+05    4.73194e+05   -2.77071e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94049e+04   -2.86949e+06    5.63981e+05   -2.30551e+06    9.23482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.07828e+02   -6.75909e+00    4.46864e-06


DD  step 85454999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       85455000   170910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34737e+03    2.41742e+04    1.66235e+04    1.41245e+03   -4.20771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36821e+03    1.41264e+05    4.68698e+05   -2.76699e+04   -3.52326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94789e+04   -2.86777e+06    5.64391e+05   -2.30338e+06    9.23547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.07272e+02   -1.09029e+02    4.40898e-06


DD  step 85459999  vol min/aver 0.652  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       85460000   170920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54257e+03    2.38043e+04    1.64335e+04    1.42700e+03   -4.20686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33659e+03    1.41330e+05    4.72076e+05   -2.77191e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96207e+04   -2.87047e+06    5.64671e+05   -2.30580e+06    9.23613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.08009e+02   -1.35512e+01    4.41666e-06


DD  step 85464999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       85465000   170930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45783e+03    2.34268e+04    1.66836e+04    1.39290e+03   -4.32745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36990e+03    1.41270e+05    4.69499e+05   -2.76934e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96126e+04   -2.87215e+06    5.67064e+05   -2.30508e+06    9.23679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.07623e+02   -5.78977e+01    4.42858e-06


DD  step 85469999  vol min/aver 0.721  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       85470000   170940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58474e+03    2.40056e+04    1.64250e+04    1.37418e+03   -4.21468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27840e+03    1.40938e+05    4.72410e+05   -2.76843e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94743e+04   -2.87076e+06    5.64245e+05   -2.30652e+06    9.23745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09294e+02   -2.07486e+02   -5.71692e+01    4.42200e-06


DD  step 85474999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       85475000   170950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36160e+03    2.38285e+04    1.66221e+04    1.40812e+03   -4.16676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43894e+03    1.41101e+05    4.71212e+05   -2.77046e+04   -3.52547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96405e+04   -2.86773e+06    5.66010e+05   -2.30172e+06    9.23811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.07790e+02    1.64954e+01    4.49512e-06


DD  step 85479999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       85480000   170960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46129e+03    2.42821e+04    1.66675e+04    1.37838e+03   -4.10281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37972e+03    1.40875e+05    4.76854e+05   -2.76854e+04   -3.53340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93635e+04   -2.86993e+06    5.63546e+05   -2.30638e+06    9.23882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08910e+02   -2.07503e+02    1.03215e+02    4.47172e-06


DD  step 85484999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       85485000   170970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64751e+03    2.37584e+04    1.68523e+04    1.47596e+03   -4.35777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28836e+03    1.41176e+05    4.70317e+05   -2.77215e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93011e+04   -2.87180e+06    5.65354e+05   -2.30645e+06    9.23944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.08045e+02   -1.07805e+02    4.38032e-06


DD  step 85489999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       85490000   170980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49738e+03    2.39314e+04    1.64302e+04    1.39378e+03   -4.23772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27095e+03    1.41493e+05    4.70241e+05   -2.77899e+04   -3.52543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96459e+04   -2.86855e+06    5.66510e+05   -2.30204e+06    9.24012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.09072e+02    3.36134e+00    4.53517e-06


DD  step 85494999  vol min/aver 0.709  load imb.: force  6.3%  pme mesh/force 0.613
           Step           Time
       85495000   170990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51622e+03    2.42699e+04    1.67160e+04    1.48772e+03   -4.27000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43312e+03    1.41592e+05    4.73304e+05   -2.76917e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96480e+04   -2.86918e+06    5.67168e+05   -2.30202e+06    9.24082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.07597e+02    4.93087e+01    4.66866e-06


DD  step 85499999  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       85500000   171000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71966e+03    2.38787e+04    1.66494e+04    1.45063e+03   -4.32999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19505e+03    1.41749e+05    4.75509e+05   -2.77537e+04   -3.53506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93304e+04   -2.87267e+06    5.65645e+05   -2.30702e+06    9.24153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.08527e+02    3.88212e+01    4.44391e-06


DD  step 85504999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       85505000   171010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64447e+03    2.38437e+04    1.65876e+04    1.40291e+03   -4.18071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23676e+03    1.40931e+05    4.69688e+05   -2.77118e+04   -3.52551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96001e+04   -2.86947e+06    5.65653e+05   -2.30381e+06    9.24216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.07899e+02   -5.77588e+01    4.38838e-06


DD  step 85509999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       85510000   171020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59375e+03    2.40100e+04    1.65592e+04    1.40859e+03   -4.27809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26439e+03    1.40710e+05    4.73516e+05   -2.77176e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94191e+04   -2.87034e+06    5.65864e+05   -2.30447e+06    9.24282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.07986e+02    4.98933e+00    4.54005e-06


DD  step 85514999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       85515000   171030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61225e+03    2.41548e+04    1.64906e+04    1.46279e+03   -4.01818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15768e+03    1.41247e+05    4.71054e+05   -2.76664e+04   -3.52471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95547e+04   -2.86666e+06    5.66715e+05   -2.29994e+06    9.24351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.07220e+02   -7.53384e+01    4.62760e-06


DD  step 85519999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       85520000   171040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47494e+03    2.43636e+04    1.64860e+04    1.47797e+03   -4.26041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19323e+03    1.41167e+05    4.69799e+05   -2.77035e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95593e+04   -2.86787e+06    5.64257e+05   -2.30361e+06    9.24415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.07775e+02   -7.41546e+01    4.43354e-06


DD  step 85524999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       85525000   171050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33430e+03    2.38931e+04    1.65928e+04    1.35525e+03   -4.15887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25445e+03    1.41358e+05    4.72773e+05   -2.77423e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97060e+04   -2.87224e+06    5.65621e+05   -2.30662e+06    9.24476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.08357e+02    1.79765e+01    4.46230e-06


DD  step 85529999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       85530000   171060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54374e+03    2.41999e+04    1.66204e+04    1.40052e+03   -4.18081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17221e+03    1.41133e+05    4.74568e+05   -2.76800e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94198e+04   -2.86805e+06    5.68654e+05   -2.29939e+06    9.24541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11711e+02   -2.07423e+02    4.72035e+01    4.71723e-06


DD  step 85534999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       85535000   171070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63641e+03    2.39857e+04    1.66321e+04    1.49838e+03   -4.16915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15899e+03    1.41611e+05    4.70262e+05   -2.76852e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95991e+04   -2.86934e+06    5.66723e+05   -2.30261e+06    9.24606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.07500e+02   -4.68150e+01    4.33603e-06


DD  step 85539999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       85540000   171080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58936e+03    2.39923e+04    1.63301e+04    1.48901e+03   -4.12582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21721e+03    1.41218e+05    4.73964e+05   -2.77417e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94540e+04   -2.87148e+06    5.64924e+05   -2.30655e+06    9.24678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.08347e+02    4.37549e+01    4.44472e-06


DD  step 85544999  vol min/aver 0.648  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       85545000   171090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73369e+03    2.40469e+04    1.64250e+04    1.39637e+03   -4.25449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18388e+03    1.41166e+05    4.73841e+05   -2.77586e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95882e+04   -2.87021e+06    5.65505e+05   -2.30470e+06    9.24746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.08601e+02    9.57849e+00    4.42315e-06


DD  step 85549999  vol min/aver 0.654  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       85550000   171100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44676e+03    2.43944e+04    1.65598e+04    1.49580e+03   -4.20704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29926e+03    1.41758e+05    4.70234e+05   -2.77494e+04   -3.52602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95594e+04   -2.86823e+06    5.65456e+05   -2.30277e+06    9.24821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.08463e+02   -2.20073e+01    4.36493e-06

Writing checkpoint, step 85554000 at Thu Sep 14 08:01:54 2023



DD  step 85554999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       85555000   171110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47713e+03    2.39290e+04    1.64969e+04    1.34434e+03   -4.15597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30744e+03    1.41838e+05    4.71291e+05   -2.76721e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95551e+04   -2.87130e+06    5.67161e+05   -2.30413e+06    9.24876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10892e+02   -2.07305e+02   -7.49314e+01    4.43672e-06


DD  step 85559999  vol min/aver 0.664  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       85560000   171120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48888e+03    2.37772e+04    1.65200e+04    1.41842e+03   -4.30573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17951e+03    1.41591e+05    4.72825e+05   -2.76755e+04   -3.53333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96865e+04   -2.87383e+06    5.63275e+05   -2.31055e+06    9.24948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08762e+02   -2.07355e+02   -8.47576e+01    4.41471e-06


DD  step 85564999  vol min/aver 0.654  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       85565000   171130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58401e+03    2.35660e+04    1.64320e+04    1.34794e+03   -4.11892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29247e+03    1.41915e+05    4.72635e+05   -2.77131e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94698e+04   -2.87225e+06    5.66966e+05   -2.30529e+06    9.25012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.07919e+02   -4.42581e-01    4.45856e-06


DD  step 85569999  vol min/aver 0.652  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       85570000   171140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46321e+03    2.40002e+04    1.65816e+04    1.50166e+03   -4.16110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37726e+03    1.42037e+05    4.74079e+05   -2.77674e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95910e+04   -2.86829e+06    5.67798e+05   -2.30050e+06    9.25079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11241e+02   -2.08734e+02    1.01004e+02    4.44887e-06


DD  step 85574999  vol min/aver 0.646  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       85575000   171150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48161e+03    2.39747e+04    1.65508e+04    1.47079e+03   -4.13303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43736e+03    1.41824e+05    4.72585e+05   -2.76555e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94941e+04   -2.86677e+06    5.65149e+05   -2.30162e+06    9.25146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.07056e+02   -1.85852e+01    4.44204e-06


DD  step 85579999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       85580000   171160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26249e+03    2.41902e+04    1.65948e+04    1.39388e+03   -4.22002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34726e+03    1.41307e+05    4.73510e+05   -2.76929e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95525e+04   -2.87259e+06    5.64505e+05   -2.30808e+06    9.25214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.07615e+02   -5.65073e+00    4.49508e-06


DD  step 85584999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       85585000   171170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43073e+03    2.39697e+04    1.65604e+04    1.55969e+03   -4.17190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38361e+03    1.41090e+05    4.73359e+05   -2.77276e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95213e+04   -2.87114e+06    5.65694e+05   -2.30545e+06    9.25284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.08136e+02    4.29113e+01    4.38600e-06


DD  step 85589999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       85590000   171180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49079e+03    2.41580e+04    1.66321e+04    1.48955e+03   -4.23896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31701e+03    1.41129e+05    4.69248e+05   -2.77212e+04   -3.52492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94760e+04   -2.86894e+06    5.67055e+05   -2.30189e+06    9.25345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10834e+02   -2.08040e+02   -6.44776e+01    4.34901e-06


DD  step 85594999  vol min/aver 0.621  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       85595000   171190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58186e+03    2.38411e+04    1.63932e+04    1.47296e+03   -4.15789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24714e+03    1.41502e+05    4.71390e+05   -2.76690e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93981e+04   -2.86831e+06    5.63260e+05   -2.30505e+06    9.25415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08754e+02   -2.07258e+02   -2.68794e+01    4.46474e-06


DD  step 85599999  vol min/aver 0.647  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       85600000   171200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29750e+03    2.38462e+04    1.64305e+04    1.45841e+03   -4.17262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43400e+03    1.41595e+05    4.74441e+05   -2.77166e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96111e+04   -2.87005e+06    5.65695e+05   -2.30435e+06    9.25483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.07970e+02    5.18179e+01    4.49238e-06


DD  step 85604999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       85605000   171210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55644e+03    2.38098e+04    1.64435e+04    1.49951e+03   -4.15156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33014e+03    1.41546e+05    4.74191e+05   -2.77344e+04   -3.53335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96220e+04   -2.87224e+06    5.66441e+05   -2.30580e+06    9.25549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.08238e+02    5.27409e+01    4.46431e-06


DD  step 85609999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       85610000   171220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25687e+03    2.40007e+04    1.65370e+04    1.55984e+03   -4.23396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33235e+03    1.41564e+05    4.72090e+05   -2.77028e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95937e+04   -2.87088e+06    5.64627e+05   -2.30625e+06    9.25618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.07764e+02    4.02054e-01    4.34822e-06


DD  step 85614999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       85615000   171230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47535e+03    2.37944e+04    1.63885e+04    1.35343e+03   -4.13911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34322e+03    1.41334e+05    4.74087e+05   -2.77180e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95584e+04   -2.87182e+06    5.64576e+05   -2.30725e+06    9.25677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.07991e+02    1.28629e+01    4.40353e-06


DD  step 85619999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       85620000   171240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19206e+03    2.40586e+04    1.64739e+04    1.51020e+03   -4.18953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36395e+03    1.41622e+05    4.75280e+05   -2.76653e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96823e+04   -2.86913e+06    5.66842e+05   -2.30229e+06    9.25751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.07203e+02    5.42346e+01    4.53898e-06


DD  step 85624999  vol min/aver 0.658  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       85625000   171250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63603e+03    2.39784e+04    1.65100e+04    1.36371e+03   -4.20789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13438e+03    1.41609e+05    4.71568e+05   -2.77309e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94137e+04   -2.87178e+06    5.66532e+05   -2.30525e+06    9.25817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.08185e+02   -3.00232e+01    4.43536e-06


DD  step 85629999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       85630000   171260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53588e+03    2.35653e+04    1.67492e+04    1.42547e+03   -4.27369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24884e+03    1.41515e+05    4.75141e+05   -2.76880e+04   -3.53295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93731e+04   -2.87136e+06    5.67518e+05   -2.30384e+06    9.25881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.07542e+02    1.08739e+01    4.30835e-06


DD  step 85634999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       85635000   171270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53450e+03    2.42576e+04    1.62415e+04    1.48503e+03   -4.13606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23354e+03    1.40969e+05    4.73623e+05   -2.76830e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93128e+04   -2.86898e+06    5.65602e+05   -2.30338e+06    9.25953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.07467e+02    4.77980e+01    4.42519e-06


DD  step 85639999  vol min/aver 0.640  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       85640000   171280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20159e+03    2.35399e+04    1.65444e+04    1.39182e+03   -4.08703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38363e+03    1.41161e+05    4.70050e+05   -2.76643e+04   -3.52632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95067e+04   -2.87029e+06    5.63829e+05   -2.30646e+06    9.26011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09066e+02   -2.07188e+02   -2.90440e+01    4.35413e-06


DD  step 85644999  vol min/aver 0.646  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       85645000   171290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64113e+03    2.45330e+04    1.66732e+04    1.44901e+03   -4.09628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43589e+03    1.41085e+05    4.69428e+05   -2.76928e+04   -3.52271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95305e+04   -2.86572e+06    5.67952e+05   -2.29777e+06    9.26088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11326e+02   -2.07614e+02   -9.06691e+00    4.38034e-06


DD  step 85649999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       85650000   171300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40878e+03    2.38463e+04    1.65115e+04    1.36030e+03   -4.12216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37317e+03    1.41458e+05    4.73888e+05   -2.77500e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96949e+04   -2.87080e+06    5.66656e+05   -2.30415e+06    9.26148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.08472e+02    9.74304e+01    4.45730e-06


DD  step 85654999  vol min/aver 0.650  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       85655000   171310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49573e+03    2.40869e+04    1.65095e+04    1.41474e+03   -4.24801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19841e+03    1.41394e+05    4.70583e+05   -2.76794e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94664e+04   -2.87232e+06    5.66387e+05   -2.30593e+06    9.26214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.07414e+02   -1.21125e+02    4.39333e-06


DD  step 85659999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       85660000   171320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38172e+03    2.39006e+04    1.64151e+04    1.44726e+03   -4.03206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43816e+03    1.41350e+05    4.71154e+05   -2.77100e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92012e+04   -2.87142e+06    5.65124e+05   -2.30629e+06    9.26280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.07872e+02    2.66884e+00    4.36173e-06


DD  step 85664999  vol min/aver 0.650  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       85665000   171330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50058e+03    2.40951e+04    1.65223e+04    1.43781e+03   -4.16480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33707e+03    1.41350e+05    4.72053e+05   -2.77333e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91420e+04   -2.87153e+06    5.65912e+05   -2.30562e+06    9.26351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.08222e+02   -1.35671e+01    4.39357e-06


DD  step 85669999  vol min/aver 0.644  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       85670000   171340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54508e+03    2.36438e+04    1.63573e+04    1.40403e+03   -4.23731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45393e+03    1.41536e+05    4.74478e+05   -2.76977e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94694e+04   -2.87137e+06    5.64704e+05   -2.30666e+06    9.26413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.07687e+02    5.91227e+01    4.53178e-06


DD  step 85674999  vol min/aver 0.646  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       85675000   171350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45821e+03    2.38385e+04    1.64660e+04    1.43809e+03   -4.35339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39611e+03    1.41701e+05    4.72347e+05   -2.76854e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96079e+04   -2.87041e+06    5.65973e+05   -2.30444e+06    9.26487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.07503e+02    1.76248e+01    4.51599e-06


DD  step 85679999  vol min/aver 0.646  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       85680000   171360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42594e+03    2.39768e+04    1.64698e+04    1.41041e+03   -4.19293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29377e+03    1.41480e+05    4.75358e+05   -2.76923e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93775e+04   -2.87060e+06    5.65557e+05   -2.30504e+06    9.26550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.07607e+02    7.11358e+01    4.48420e-06

Writing checkpoint, step 85684050 at Thu Sep 14 08:16:54 2023



DD  step 85684999  vol min/aver 0.630  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       85685000   171370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90341e+03    2.38211e+04    1.63890e+04    1.42224e+03   -4.18012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30396e+03    1.41283e+05    4.68846e+05   -2.77010e+04   -3.52263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95796e+04   -2.86696e+06    5.66089e+05   -2.30087e+06    9.26620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.07737e+02   -1.02443e+02    4.42786e-06


DD  step 85689999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.593
           Step           Time
       85690000   171380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34846e+03    2.36816e+04    1.66194e+04    1.54785e+03   -4.19646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26832e+03    1.41560e+05    4.68900e+05   -2.77326e+04   -3.52525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92564e+04   -2.87000e+06    5.66966e+05   -2.30303e+06    9.26685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.08211e+02   -4.42959e+01    4.48840e-06


DD  step 85694999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       85695000   171390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31069e+03    2.39377e+04    1.65419e+04    1.46439e+03   -4.23111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41312e+03    1.41470e+05    4.71490e+05   -2.76977e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93571e+04   -2.87391e+06    5.67311e+05   -2.30659e+06    9.26753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.07687e+02   -8.74542e+01    4.43940e-06


DD  step 85699999  vol min/aver 0.652  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       85700000   171400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41954e+03    2.36304e+04    1.64544e+04    1.41117e+03   -4.30226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46198e+03    1.41987e+05    4.71376e+05   -2.76988e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92828e+04   -2.87195e+06    5.64078e+05   -2.30787e+06    9.26821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.07704e+02    8.62585e+00    4.40492e-06


DD  step 85704999  vol min/aver 0.633  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       85705000   171410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43381e+03    2.35955e+04    1.64558e+04    1.34505e+03   -4.13919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28114e+03    1.41592e+05    4.71935e+05   -2.77062e+04   -3.53082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94257e+04   -2.87260e+06    5.67204e+05   -2.30540e+06    9.26884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10916e+02   -2.07815e+02   -1.65402e+01    4.43512e-06


DD  step 85709999  vol min/aver 0.638  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       85710000   171420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43361e+03    2.40109e+04    1.65780e+04    1.42877e+03   -4.15336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31214e+03    1.41538e+05    4.70942e+05   -2.77410e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98461e+04   -2.87012e+06    5.66670e+05   -2.30345e+06    9.26954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.08337e+02    6.28340e+00    4.43927e-06


DD  step 85714999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       85715000   171430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52185e+03    2.38413e+04    1.64358e+04    1.39557e+03   -4.24098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28030e+03    1.41300e+05    4.72255e+05   -2.77088e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94990e+04   -2.87058e+06    5.62064e+05   -2.30852e+06    9.27022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08098e+02   -2.07853e+02   -3.17474e+00    4.36150e-06


DD  step 85719999  vol min/aver 0.649  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       85720000   171440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53761e+03    2.39286e+04    1.63481e+04    1.40346e+03   -4.14066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33592e+03    1.41065e+05    4.72973e+05   -2.77179e+04   -3.53368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93167e+04   -2.87463e+06    5.63143e+05   -2.31149e+06    9.27089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08690e+02   -2.07991e+02    9.64333e+00    4.38357e-06


DD  step 85724999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       85725000   171450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71722e+03    2.42755e+04    1.65604e+04    1.55206e+03   -4.19480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20860e+03    1.40812e+05    4.73109e+05   -2.77100e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93121e+04   -2.87063e+06    5.65780e+05   -2.30485e+06    9.27158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.07871e+02    3.82115e+00    4.46417e-06


DD  step 85729999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       85730000   171460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69253e+03    2.37820e+04    1.65161e+04    1.34257e+03   -4.14280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29414e+03    1.41138e+05    4.73633e+05   -2.76853e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93772e+04   -2.87037e+06    5.64062e+05   -2.30630e+06    9.27223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.07502e+02   -5.29202e+00    4.43406e-06


DD  step 85734999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       85735000   171470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59241e+03    2.36581e+04    1.66221e+04    1.42232e+03   -4.05752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28830e+03    1.41308e+05    4.70716e+05   -2.76812e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96458e+04   -2.86953e+06    5.64416e+05   -2.30512e+06    9.27290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.07440e+02   -6.35757e+01    4.40995e-06


DD  step 85739999  vol min/aver 0.650  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       85740000   171480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81759e+03    2.37990e+04    1.62210e+04    1.40812e+03   -4.10644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24632e+03    1.40787e+05    4.75683e+05   -2.77487e+04   -3.53511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94020e+04   -2.87361e+06    5.66118e+05   -2.30749e+06    9.27356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.08452e+02    6.58188e-01    4.42388e-06


DD  step 85744999  vol min/aver 0.664  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       85745000   171490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69234e+03    2.43896e+04    1.65019e+04    1.42900e+03   -4.12682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14309e+03    1.41243e+05    4.71028e+05   -2.77258e+04   -3.52394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96202e+04   -2.86575e+06    5.66593e+05   -2.29916e+06    9.27424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.08109e+02   -3.22213e+01    4.46947e-06


DD  step 85749999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       85750000   171500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62098e+03    2.37191e+04    1.65442e+04    1.50061e+03   -4.16656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18927e+03    1.41083e+05    4.73881e+05   -2.77788e+04   -3.53380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93307e+04   -2.87388e+06    5.65128e+05   -2.30875e+06    9.27489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.08904e+02   -5.88695e+00    4.64545e-06


DD  step 85754999  vol min/aver 0.666  load imb.: force  4.2%  pme mesh/force 0.590
           Step           Time
       85755000   171510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54607e+03    2.39554e+04    1.63022e+04    1.51546e+03   -4.15511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23954e+03    1.41637e+05    4.72472e+05   -2.77027e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94953e+04   -2.86845e+06    5.65518e+05   -2.30293e+06    9.27559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.07762e+02    2.61549e+01    4.61851e-06


DD  step 85759999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       85760000   171520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68917e+03    2.37868e+04    1.64807e+04    1.47739e+03   -4.20610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25736e+03    1.41011e+05    4.70517e+05   -2.77071e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93669e+04   -2.87271e+06    5.64070e+05   -2.30864e+06    9.27628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.07829e+02   -5.43863e+01    4.47437e-06


DD  step 85764999  vol min/aver 0.653  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       85765000   171530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60264e+03    2.40339e+04    1.64071e+04    1.35740e+03   -4.21039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25437e+03    1.41330e+05    4.74540e+05   -2.77779e+04   -3.53235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93899e+04   -2.87142e+06    5.62941e+05   -2.30848e+06    9.27700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08579e+02   -2.08891e+02    8.65501e+01    4.59619e-06


DD  step 85769999  vol min/aver 0.650  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       85770000   171540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99592e+03    2.34420e+04    1.64038e+04    1.41137e+03   -4.14938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18284e+03    1.41475e+05    4.70487e+05   -2.77373e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93312e+04   -2.87051e+06    5.65976e+05   -2.30453e+06    9.27765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.08282e+02   -7.76792e+01    4.55940e-06


DD  step 85774999  vol min/aver 0.648  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       85775000   171550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61072e+03    2.42215e+04    1.65192e+04    1.34957e+03   -4.28056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34080e+03    1.40976e+05    4.72939e+05   -2.76874e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94869e+04   -2.87025e+06    5.67172e+05   -2.30307e+06    9.27828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10898e+02   -2.07534e+02   -1.05851e+01    4.66917e-06


DD  step 85779999  vol min/aver 0.679  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       85780000   171560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56631e+03    2.40643e+04    1.65655e+04    1.43187e+03   -4.27902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30088e+03    1.41189e+05    4.74086e+05   -2.77798e+04   -3.53395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94928e+04   -2.87331e+06    5.63175e+05   -2.31014e+06    9.27906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08707e+02   -2.08919e+02    8.48450e+01    4.37490e-06


DD  step 85784999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       85785000   171570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88569e+03    2.39947e+04    1.66611e+04    1.45015e+03   -4.21869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24075e+03    1.41242e+05    4.72069e+05   -2.76693e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96460e+04   -2.86801e+06    5.64381e+05   -2.30363e+06    9.27966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.07263e+02   -7.92934e+01    4.34189e-06


DD  step 85789999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       85790000   171580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84830e+03    2.36031e+04    1.63838e+04    1.40832e+03   -4.21350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38524e+03    1.40928e+05    4.71128e+05   -2.77075e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92814e+04   -2.87023e+06    5.66658e+05   -2.30357e+06    9.28033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.07834e+02   -3.57765e+01    4.52771e-06


DD  step 85794999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       85795000   171590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84839e+03    2.34824e+04    1.65938e+04    1.39806e+03   -4.15867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27453e+03    1.41186e+05    4.71477e+05   -2.76918e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93533e+04   -2.87292e+06    5.67776e+05   -2.30515e+06    9.28094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11229e+02   -2.07599e+02   -1.16243e+02    4.41187e-06


DD  step 85799999  vol min/aver 0.643  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       85800000   171600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61916e+03    2.37791e+04    1.66277e+04    1.46486e+03   -4.21317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28448e+03    1.40880e+05    4.68762e+05   -2.76584e+04   -3.52455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95196e+04   -2.86948e+06    5.66722e+05   -2.30276e+06    9.28160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10651e+02   -2.07099e+02   -1.33978e+02    4.59555e-06


DD  step 85804999  vol min/aver 0.638  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       85805000   171610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68841e+03    2.38620e+04    1.64732e+04    1.46947e+03   -4.10145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26474e+03    1.41311e+05    4.72991e+05   -2.77288e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96507e+04   -2.86960e+06    5.66139e+05   -2.30346e+06    9.28235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.08153e+02    1.25983e+01    4.44980e-06


DD  step 85809999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       85810000   171620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58185e+03    2.40735e+04    1.64687e+04    1.41812e+03   -4.29304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31358e+03    1.41249e+05    4.71055e+05   -2.77027e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92046e+04   -2.87191e+06    5.64496e+05   -2.30741e+06    9.28302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09431e+02   -2.07762e+02   -6.20547e+01    4.38493e-06

Writing checkpoint, step 85814100 at Thu Sep 14 08:31:54 2023



DD  step 85814999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       85815000   171630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34356e+03    2.39149e+04    1.63196e+04    1.52091e+03   -4.20996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33041e+03    1.41409e+05    4.71192e+05   -2.76862e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93598e+04   -2.87223e+06    5.66220e+05   -2.30601e+06    9.28360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.07515e+02   -6.34550e+01    4.53069e-06


DD  step 85819999  vol min/aver 0.651  load imb.: force  4.0%  pme mesh/force 0.569
           Step           Time
       85820000   171640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81016e+03    2.36917e+04    1.65789e+04    1.45328e+03   -4.21331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17249e+03    1.41572e+05    4.71070e+05   -2.76233e+04   -3.52706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95367e+04   -2.86901e+06    5.66577e+05   -2.30243e+06    9.28431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.06575e+02   -8.21074e+01    4.47508e-06


DD  step 85824999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       85825000   171650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41850e+03    2.41347e+04    1.63981e+04    1.38081e+03   -4.17851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36958e+03    1.41529e+05    4.72332e+05   -2.76942e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95532e+04   -2.86789e+06    5.64955e+05   -2.30294e+06    9.28503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.07636e+02   -1.49155e-01    4.33453e-06


DD  step 85829999  vol min/aver 0.647  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       85830000   171660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41944e+03    2.37701e+04    1.65136e+04    1.38874e+03   -4.24867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31930e+03    1.41335e+05    4.73363e+05   -2.77599e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.87231e+06    5.65117e+05   -2.30720e+06    9.28565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.08620e+02    3.95650e+01    4.45103e-06


DD  step 85834999  vol min/aver 0.656  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       85835000   171670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68624e+03    2.37942e+04    1.64655e+04    1.45645e+03   -4.23468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28195e+03    1.41689e+05    4.73618e+05   -2.77412e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95261e+04   -2.86860e+06    5.66595e+05   -2.30201e+06    9.28630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.08340e+02    7.09363e+01    4.50563e-06


DD  step 85839999  vol min/aver 0.659  load imb.: force  3.4%  pme mesh/force 0.554
           Step           Time
       85840000   171680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31190e+03    2.36606e+04    1.65803e+04    1.40781e+03   -4.35190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32652e+03    1.41440e+05    4.73080e+05   -2.77015e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93942e+04   -2.87130e+06    5.64156e+05   -2.30714e+06    9.28700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.07745e+02    2.82138e+01    4.45598e-06


DD  step 85844999  vol min/aver 0.650  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       85845000   171690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52184e+03    2.37892e+04    1.64588e+04    1.44349e+03   -4.12183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28628e+03    1.41318e+05    4.67476e+05   -2.77264e+04   -3.52545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.87154e+06    5.65887e+05   -2.30565e+06    9.28760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.08118e+02   -1.31662e+02    4.50999e-06


DD  step 85849999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       85850000   171700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31352e+03    2.38633e+04    1.64951e+04    1.41465e+03   -4.20999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27822e+03    1.41553e+05    4.73123e+05   -2.76948e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95585e+04   -2.87121e+06    5.64654e+05   -2.30655e+06    9.28825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.07645e+02   -2.02327e+01    4.47397e-06


DD  step 85854999  vol min/aver 0.647  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       85855000   171710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78590e+03    2.41945e+04    1.65368e+04    1.41091e+03   -4.20195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23848e+03    1.41171e+05    4.73994e+05   -2.77328e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97571e+04   -2.86822e+06    5.66476e+05   -2.30175e+06    9.28900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.08214e+02    3.15417e+01    4.58088e-06


DD  step 85859999  vol min/aver 0.638  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       85860000   171720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59917e+03    2.41303e+04    1.65280e+04    1.40266e+03   -4.09055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17166e+03    1.40843e+05    4.70207e+05   -2.76958e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95901e+04   -2.87001e+06    5.64198e+05   -2.30581e+06    9.28968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09268e+02   -2.07660e+02   -1.11325e+02    4.45064e-06


DD  step 85864999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       85865000   171730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13244e+03    2.42555e+04    1.62000e+04    1.34919e+03   -4.12504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13598e+03    1.41501e+05    4.78894e+05   -2.77716e+04   -3.53771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95843e+04   -2.87255e+06    5.66470e+05   -2.30608e+06    9.29037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.08796e+02    1.83430e+02    4.48804e-06


DD  step 85869999  vol min/aver 0.651  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       85870000   171740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31400e+03    2.42382e+04    1.65043e+04    1.48744e+03   -4.33474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20805e+03    1.41716e+05    4.73254e+05   -2.76904e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93991e+04   -2.87074e+06    5.65269e+05   -2.30547e+06    9.29101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.07579e+02    2.52523e+01    4.46058e-06


DD  step 85874999  vol min/aver 0.655  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       85875000   171750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81499e+03    2.42007e+04    1.64947e+04    1.43718e+03   -4.22801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30857e+03    1.41602e+05    4.73225e+05   -2.77001e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96247e+04   -2.86821e+06    5.64606e+05   -2.30361e+06    9.29174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.07723e+02    4.08092e+01    4.35601e-06


DD  step 85879999  vol min/aver 0.633  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       85880000   171760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70414e+03    2.37571e+04    1.65372e+04    1.48168e+03   -4.23019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36226e+03    1.41728e+05    4.72146e+05   -2.76896e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95104e+04   -2.87019e+06    5.64489e+05   -2.30570e+06    9.29237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09428e+02   -2.07567e+02    6.91391e+00    4.38053e-06


DD  step 85884999  vol min/aver 0.626  load imb.: force  4.2%  pme mesh/force 0.583
           Step           Time
       85885000   171770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59233e+03    2.39598e+04    1.64273e+04    1.50072e+03   -4.24485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21309e+03    1.42031e+05    4.76057e+05   -2.76950e+04   -3.53386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96836e+04   -2.87033e+06    5.63210e+05   -2.30712e+06    9.29308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08727e+02   -2.07647e+02    6.23571e+01    4.38309e-06


DD  step 85889999  vol min/aver 0.634  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       85890000   171780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56945e+03    2.41800e+04    1.66809e+04    1.38367e+03   -4.29949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37355e+03    1.41840e+05    4.74978e+05   -2.77294e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93827e+04   -2.86994e+06    5.66876e+05   -2.30306e+06    9.29368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.08163e+02    8.49099e+01    4.54326e-06


DD  step 85894999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       85895000   171790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49543e+03    2.44798e+04    1.64924e+04    1.44566e+03   -4.17266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24198e+03    1.41599e+05    4.73528e+05   -2.76890e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94885e+04   -2.86936e+06    5.65661e+05   -2.30369e+06    9.29438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.07557e+02    3.26653e+01    4.45541e-06


DD  step 85899999  vol min/aver 0.670  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       85900000   171800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50086e+03    2.41530e+04    1.64948e+04    1.44912e+03   -4.20908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22745e+03    1.41597e+05    4.73272e+05   -2.76991e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94895e+04   -2.87036e+06    5.63669e+05   -2.30669e+06    9.29506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08978e+02   -2.07709e+02    1.30057e+01    4.47241e-06


DD  step 85904999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       85905000   171810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63693e+03    2.42408e+04    1.66343e+04    1.45694e+03   -4.18440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25244e+03    1.41012e+05    4.72164e+05   -2.77281e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93751e+04   -2.87016e+06    5.65792e+05   -2.30436e+06    9.29571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.08144e+02   -1.08181e+01    4.42120e-06


DD  step 85909999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       85910000   171820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59633e+03    2.33706e+04    1.65146e+04    1.49494e+03   -4.26007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35719e+03    1.41972e+05    4.70628e+05   -2.76390e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96072e+04   -2.87118e+06    5.65048e+05   -2.30613e+06    9.29636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.06809e+02   -9.95432e+01    4.38605e-06


DD  step 85914999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       85915000   171830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74934e+03    2.37613e+04    1.65276e+04    1.40868e+03   -4.05216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13123e+03    1.41280e+05    4.72263e+05   -2.76979e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95626e+04   -2.87001e+06    5.63417e+05   -2.30659e+06    9.29705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08840e+02   -2.07690e+02   -8.17274e+01    4.47246e-06


DD  step 85919999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       85920000   171840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47770e+03    2.37937e+04    1.66384e+04    1.40064e+03   -4.09630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21338e+03    1.41119e+05    4.72702e+05   -2.77250e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93433e+04   -2.87064e+06    5.65084e+05   -2.30556e+06    9.29766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.08097e+02   -3.89374e+01    4.39827e-06


DD  step 85924999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       85925000   171850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55100e+03    2.41309e+04    1.63200e+04    1.39677e+03   -4.15240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16562e+03    1.41438e+05    4.72966e+05   -2.76572e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97505e+04   -2.86886e+06    5.67213e+05   -2.30164e+06    9.29837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10921e+02   -2.07081e+02   -2.62999e+01    4.49263e-06


DD  step 85929999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       85930000   171860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67642e+03    2.43297e+04    1.64892e+04    1.47064e+03   -4.17690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30182e+03    1.41173e+05    4.70829e+05   -2.77389e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93851e+04   -2.86941e+06    5.66871e+05   -2.30254e+06    9.29904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.08305e+02   -6.01195e+00    4.47902e-06


DD  step 85934999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       85935000   171870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47959e+03    2.38318e+04    1.65430e+04    1.39218e+03   -4.18473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21882e+03    1.41776e+05    4.71865e+05   -2.77274e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93980e+04   -2.87119e+06    5.64895e+05   -2.30629e+06    9.29971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.08132e+02   -4.26420e+01    4.63810e-06


DD  step 85939999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       85940000   171880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67284e+03    2.35896e+04    1.65610e+04    1.48352e+03   -4.11401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30693e+03    1.41843e+05    4.73328e+05   -2.76741e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95872e+04   -2.86767e+06    5.65373e+05   -2.30229e+06    9.30037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.07334e+02    4.46912e+01    4.30217e-06

Writing checkpoint, step 85944000 at Thu Sep 14 08:46:54 2023



DD  step 85944999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       85945000   171890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44124e+03    2.39295e+04    1.64171e+04    1.41402e+03   -4.30059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21336e+03    1.41571e+05    4.73455e+05   -2.76895e+04   -3.53150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94510e+04   -2.87160e+06    5.66209e+05   -2.30539e+06    9.30103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.07565e+02    2.22987e+01    4.52269e-06


DD  step 85949999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       85950000   171900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55414e+03    2.45564e+04    1.67464e+04    1.48832e+03   -4.18743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36121e+03    1.41261e+05    4.71743e+05   -2.77028e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94768e+04   -2.86940e+06    5.66818e+05   -2.30258e+06    9.30172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.07764e+02    1.30730e+01    4.42474e-06


DD  step 85954999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       85955000   171910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67984e+03    2.39822e+04    1.67092e+04    1.52181e+03   -4.22683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18228e+03    1.41336e+05    4.73680e+05   -2.77100e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95140e+04   -2.86961e+06    5.63398e+05   -2.30621e+06    9.30243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08829e+02   -2.07872e+02   -1.95005e+01    4.43686e-06


DD  step 85959999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       85960000   171920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55319e+03    2.41311e+04    1.65658e+04    1.34969e+03   -4.21661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22453e+03    1.41441e+05    4.70118e+05   -2.77085e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93146e+04   -2.87119e+06    5.64573e+05   -2.30662e+06    9.30307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.07850e+02   -1.05182e+02    4.31977e-06


DD  step 85964999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       85965000   171930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49258e+03    2.40184e+04    1.65263e+04    1.48080e+03   -4.09478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31767e+03    1.41246e+05    4.73980e+05   -2.76958e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94160e+04   -2.87241e+06    5.67553e+05   -2.30486e+06    9.30366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11107e+02   -2.07659e+02    2.46825e+00    4.38656e-06


DD  step 85969999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       85970000   171940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57872e+03    2.36906e+04    1.64195e+04    1.41352e+03   -4.14612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33851e+03    1.41614e+05    4.75366e+05   -2.77294e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97747e+04   -2.87131e+06    5.66382e+05   -2.30493e+06    9.30438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.08163e+02    5.71573e+01    4.35301e-06


DD  step 85974999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       85975000   171950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62671e+03    2.36271e+04    1.63521e+04    1.39034e+03   -4.18760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25271e+03    1.41358e+05    4.74499e+05   -2.77170e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.87200e+06    5.66101e+05   -2.30590e+06    9.30503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.07976e+02    4.45712e+01    4.40226e-06


DD  step 85979999  vol min/aver 0.733  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       85980000   171960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47720e+03    2.39809e+04    1.65761e+04    1.39860e+03   -4.21711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21451e+03    1.41316e+05    4.73065e+05   -2.77254e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92485e+04   -2.87100e+06    5.66610e+05   -2.30438e+06    9.30568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.08103e+02    4.07047e+01    4.52308e-06


DD  step 85984999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       85985000   171970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44227e+03    2.36934e+04    1.65404e+04    1.39953e+03   -4.23110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30191e+03    1.41837e+05    4.72967e+05   -2.77062e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95507e+04   -2.87127e+06    5.67158e+05   -2.30411e+06    9.30635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10891e+02   -2.07815e+02   -1.89428e+01    4.43743e-06


DD  step 85989999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       85990000   171980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42632e+03    2.36541e+04    1.65013e+04    1.45208e+03   -4.10531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31434e+03    1.41887e+05    4.71309e+05   -2.77470e+04   -3.52946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95144e+04   -2.87125e+06    5.64485e+05   -2.30677e+06    9.30701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09425e+02   -2.08427e+02   -3.88351e+01    4.47348e-06


DD  step 85994999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       85995000   171990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59185e+03    2.39131e+04    1.65853e+04    1.44379e+03   -4.08668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18132e+03    1.41701e+05    4.71864e+05   -2.77018e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93720e+04   -2.87042e+06    5.66400e+05   -2.30402e+06    9.30769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.07750e+02   -3.97726e+01    4.41217e-06


DD  step 85999999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       86000000   172000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43210e+03    2.38235e+04    1.64100e+04    1.46739e+03   -4.10343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28248e+03    1.41306e+05    4.71367e+05   -2.77052e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94506e+04   -2.87101e+06    5.64118e+05   -2.30689e+06    9.30839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.07800e+02   -2.67675e+01    4.36159e-06


DD  step 86004999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       86005000   172010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77179e+03    2.39062e+04    1.62576e+04    1.39148e+03   -4.18190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27739e+03    1.41065e+05    4.72344e+05   -2.77828e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97152e+04   -2.86998e+06    5.65645e+05   -2.30434e+06    9.30904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.08964e+02    8.92528e+00    4.47705e-06


DD  step 86009999  vol min/aver 0.728  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       86010000   172020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53566e+03    2.38239e+04    1.66231e+04    1.49542e+03   -4.16051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23481e+03    1.41677e+05    4.71998e+05   -2.76490e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96182e+04   -2.86902e+06    5.66927e+05   -2.30209e+06    9.30967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.06958e+02   -4.07884e+01    4.32423e-06


DD  step 86014999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       86015000   172030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72981e+03    2.43734e+04    1.64410e+04    1.40118e+03   -4.12240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26466e+03    1.42018e+05    4.71721e+05   -2.77545e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96095e+04   -2.86855e+06    5.65357e+05   -2.30319e+06    9.31036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.08540e+02    5.10835e+01    4.44458e-06


DD  step 86019999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       86020000   172040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53148e+03    2.40068e+04    1.66303e+04    1.43869e+03   -4.28377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30601e+03    1.41330e+05    4.75061e+05   -2.77147e+04   -3.53570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95247e+04   -2.87387e+06    5.64064e+05   -2.30980e+06    9.31103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.07942e+02    4.59733e+01    4.39829e-06


DD  step 86024999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       86025000   172050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51611e+03    2.40238e+04    1.66252e+04    1.45821e+03   -4.17475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23249e+03    1.41369e+05    4.69913e+05   -2.76760e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91980e+04   -2.86865e+06    5.67563e+05   -2.30109e+06    9.31167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11112e+02   -2.07364e+02   -4.06702e+01    4.46159e-06


DD  step 86029999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       86030000   172060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27654e+03    2.41748e+04    1.64038e+04    1.35185e+03   -4.22793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22664e+03    1.41242e+05    4.73783e+05   -2.76942e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95549e+04   -2.87138e+06    5.65771e+05   -2.30561e+06    9.31233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.07635e+02    7.08138e+00    4.29687e-06


DD  step 86034999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       86035000   172070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42297e+03    2.42272e+04    1.64390e+04    1.42245e+03   -4.19829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24534e+03    1.41034e+05    4.71747e+05   -2.77198e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95740e+04   -2.86843e+06    5.65400e+05   -2.30303e+06    9.31302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.08019e+02    1.67409e+01    4.36808e-06


DD  step 86039999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       86040000   172080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57664e+03    2.38489e+04    1.64197e+04    1.37322e+03   -4.17509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25436e+03    1.41693e+05    4.74732e+05   -2.77775e+04   -3.53417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93796e+04   -2.87285e+06    5.64706e+05   -2.30814e+06    9.31374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.08885e+02    3.45692e+01    4.46742e-06


DD  step 86044999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       86045000   172090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36600e+03    2.39010e+04    1.64519e+04    1.48285e+03   -4.23240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30406e+03    1.41456e+05    4.72594e+05   -2.77462e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94636e+04   -2.87223e+06    5.67029e+05   -2.30520e+06    9.31439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10820e+02   -2.08414e+02    2.13315e+01    4.26192e-06


DD  step 86049999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       86050000   172100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43994e+03    2.38233e+04    1.65620e+04    1.47179e+03   -4.28029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23247e+03    1.41577e+05    4.69764e+05   -2.76893e+04   -3.52637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95275e+04   -2.86994e+06    5.63649e+05   -2.30629e+06    9.31503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08967e+02   -2.07561e+02   -9.10008e+01    4.42767e-06


DD  step 86054999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       86055000   172110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72809e+03    2.38481e+04    1.62075e+04    1.25631e+03   -4.08695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19635e+03    1.41176e+05    4.72520e+05   -2.77140e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95080e+04   -2.86987e+06    5.65017e+05   -2.30485e+06    9.31578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.07933e+02    3.07882e+01    4.44905e-06


DD  step 86059999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       86060000   172120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36527e+03    2.34206e+04    1.64278e+04    1.43582e+03   -4.15861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22247e+03    1.41774e+05    4.73399e+05   -2.76929e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95117e+04   -2.87204e+06    5.61775e+05   -2.31026e+06    9.31642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07940e+02   -2.07616e+02   -2.56786e+01    4.37388e-06


DD  step 86064999  vol min/aver 0.708  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       86065000   172130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39677e+03    2.33601e+04    1.63737e+04    1.36730e+03   -4.04429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37858e+03    1.41734e+05    4.70734e+05   -2.77031e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95723e+04   -2.87395e+06    5.64125e+05   -2.30983e+06    9.31705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09228e+02   -2.07769e+02   -6.58339e+01    4.38493e-06


DD  step 86069999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       86070000   172140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33152e+03    2.35727e+04    1.63762e+04    1.45277e+03   -4.16212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35582e+03    1.41730e+05    4.71219e+05   -2.76942e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95455e+04   -2.86960e+06    5.65658e+05   -2.30394e+06    9.31773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.07635e+02   -2.02227e+01    4.29498e-06

Writing checkpoint, step 86073800 at Thu Sep 14 09:01:54 2023



DD  step 86074999  vol min/aver 0.710  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       86075000   172150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60740e+03    2.43673e+04    1.65050e+04    1.38560e+03   -4.11556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28305e+03    1.41284e+05    4.72996e+05   -2.77287e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94638e+04   -2.86962e+06    5.66999e+05   -2.30262e+06    9.31844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10804e+02   -2.08152e+02    1.84999e+01    4.46017e-06


DD  step 86079999  vol min/aver 0.716  load imb.: force  1.7%  pme mesh/force 0.557
           Step           Time
       86080000   172160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52025e+03    2.44021e+04    1.62838e+04    1.40159e+03   -4.11351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37785e+03    1.41271e+05    4.72676e+05   -2.77550e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96024e+04   -2.86993e+06    5.66570e+05   -2.30336e+06    9.31910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.08547e+02    1.46544e+01    4.45586e-06


DD  step 86084999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       86085000   172170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39705e+03    2.30836e+04    1.65748e+04    1.31729e+03   -4.10493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25784e+03    1.42165e+05    4.72816e+05   -2.77308e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94416e+04   -2.87138e+06    5.65086e+05   -2.30629e+06    9.31970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.08184e+02   -3.47092e+01    4.41735e-06


DD  step 86089999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       86090000   172180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61635e+03    2.43517e+04    1.64929e+04    1.40908e+03   -4.21469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22968e+03    1.41817e+05    4.71462e+05   -2.77067e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94883e+04   -2.87095e+06    5.66316e+05   -2.30463e+06    9.32046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.07823e+02   -2.80058e+01    4.21126e-06


DD  step 86094999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       86095000   172190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68411e+03    2.42136e+04    1.64549e+04    1.40712e+03   -4.15839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14514e+03    1.41573e+05    4.71090e+05   -2.76982e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96115e+04   -2.87099e+06    5.66040e+05   -2.30495e+06    9.32103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.07695e+02   -9.65922e+01    4.32969e-06


DD  step 86099999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       86100000   172200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29667e+03    2.39295e+04    1.65308e+04    1.42259e+03   -4.10024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23685e+03    1.42045e+05    4.75625e+05   -2.77405e+04   -3.53570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96045e+04   -2.87285e+06    5.66927e+05   -2.30592e+06    9.32168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.08330e+02    5.63200e+01    4.39107e-06


DD  step 86104999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       86105000   172210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42736e+03    2.36527e+04    1.67382e+04    1.53105e+03   -4.10957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28992e+03    1.41367e+05    4.72322e+05   -2.77207e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93848e+04   -2.87061e+06    5.65528e+05   -2.30508e+06    9.32238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.08033e+02   -2.32826e+01    4.33528e-06


DD  step 86109999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       86110000   172220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72893e+03    2.42436e+04    1.66724e+04    1.47814e+03   -4.18417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20454e+03    1.41585e+05    4.73400e+05   -2.76835e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96200e+04   -2.87037e+06    5.66195e+05   -2.30418e+06    9.32306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.07474e+02    4.36386e+00    4.42832e-06


DD  step 86114999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       86115000   172230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26831e+03    2.40464e+04    1.63197e+04    1.40164e+03   -4.17996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30114e+03    1.41641e+05    4.76256e+05   -2.77123e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93944e+04   -2.87046e+06    5.66082e+05   -2.30437e+06    9.32370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.07906e+02    1.07746e+02    4.40003e-06


DD  step 86119999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       86120000   172240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91715e+03    2.46695e+04    1.63947e+04    1.48135e+03   -4.11553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22401e+03    1.41725e+05    4.71071e+05   -2.76934e+04   -3.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95274e+04   -2.86637e+06    5.66076e+05   -2.30030e+06    9.32446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.07623e+02   -3.02872e+01    4.22980e-06


DD  step 86124999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       86125000   172250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88045e+03    2.41380e+04    1.63707e+04    1.44153e+03   -4.28902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16515e+03    1.41402e+05    4.71687e+05   -2.77089e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95966e+04   -2.86994e+06    5.65209e+05   -2.30473e+06    9.32514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.07856e+02   -5.16004e+01    4.31393e-06


DD  step 86129999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       86130000   172260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45696e+03    2.38666e+04    1.64287e+04    1.38341e+03   -4.08890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36777e+03    1.41884e+05    4.72404e+05   -2.77274e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94367e+04   -2.87154e+06    5.66160e+05   -2.30538e+06    9.32574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.08133e+02    2.47514e+01    4.46179e-06


DD  step 86134999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       86135000   172270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56699e+03    2.34224e+04    1.63530e+04    1.45321e+03   -4.25959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37733e+03    1.42595e+05    4.69969e+05   -2.77113e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93327e+04   -2.87049e+06    5.64469e+05   -2.30602e+06    9.32641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.07891e+02   -2.17705e+01    4.39519e-06


DD  step 86139999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       86140000   172280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59039e+03    2.43296e+04    1.61998e+04    1.31077e+03   -4.08151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22901e+03    1.41367e+05    4.71467e+05   -2.76831e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95283e+04   -2.86780e+06    5.67805e+05   -2.29999e+06    9.32709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11245e+02   -2.07469e+02   -5.80384e+01    4.47042e-06


DD  step 86144999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       86145000   172290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42576e+03    2.41469e+04    1.63252e+04    1.44479e+03   -4.19178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18066e+03    1.42290e+05    4.72248e+05   -2.77804e+04   -3.53320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94916e+04   -2.87362e+06    5.66072e+05   -2.30755e+06    9.32780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.08929e+02   -9.44830e+00    4.26671e-06


DD  step 86149999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       86150000   172300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39371e+03    2.41427e+04    1.61935e+04    1.42580e+03   -4.13501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32820e+03    1.41784e+05    4.71146e+05   -2.77173e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94368e+04   -2.87205e+06    5.64280e+05   -2.30777e+06    9.32844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.07981e+02   -6.84555e-01    4.33122e-06


DD  step 86154999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       86155000   172310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42332e+03    2.40549e+04    1.63887e+04    1.41134e+03   -4.13871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21859e+03    1.42200e+05    4.73830e+05   -2.77560e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94326e+04   -2.87059e+06    5.66950e+05   -2.30364e+06    9.32914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.08562e+02    5.79244e+01    4.31183e-06


DD  step 86159999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       86160000   172320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57030e+03    2.40248e+04    1.66165e+04    1.44730e+03   -4.34612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22529e+03    1.42449e+05    4.73942e+05   -2.77087e+04   -3.53039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94001e+04   -2.86877e+06    5.65424e+05   -2.30334e+06    9.32975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.07853e+02    6.47080e+01    4.49566e-06


DD  step 86164999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.597
           Step           Time
       86165000   172330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53013e+03    2.40764e+04    1.63343e+04    1.40198e+03   -3.97456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36206e+03    1.42090e+05    4.73051e+05   -2.77541e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93258e+04   -2.87189e+06    5.66052e+05   -2.30584e+06    9.33045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.08533e+02    5.34866e+01    4.33158e-06


DD  step 86169999  vol min/aver 0.703  load imb.: force  4.4%  pme mesh/force 0.590
           Step           Time
       86170000   172340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35907e+03    2.37984e+04    1.67092e+04    1.53610e+03   -4.14096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30625e+03    1.42200e+05    4.70697e+05   -2.77524e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92519e+04   -2.87000e+06    5.66215e+05   -2.30378e+06    9.33107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.08509e+02   -2.37444e+01    4.41719e-06


DD  step 86174999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       86175000   172350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41257e+03    2.40492e+04    1.63860e+04    1.38082e+03   -4.16446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25828e+03    1.41820e+05    4.71217e+05   -2.77379e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97916e+04   -2.86998e+06    5.67240e+05   -2.30274e+06    9.33175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10936e+02   -2.08290e+02   -1.04637e+01    4.53823e-06


DD  step 86179999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       86180000   172360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78740e+03    2.36826e+04    1.63607e+04    1.46994e+03   -4.19630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36433e+03    1.41908e+05    4.72160e+05   -2.76773e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94921e+04   -2.87148e+06    5.67773e+05   -2.30371e+06    9.33244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11228e+02   -2.07382e+02   -1.73442e+01    4.29367e-06


DD  step 86184999  vol min/aver 0.670  load imb.: force  4.1%  pme mesh/force 0.574
           Step           Time
       86185000   172370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47270e+03    2.38502e+04    1.66038e+04    1.47210e+03   -4.13297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27162e+03    1.42120e+05    4.73751e+05   -2.77081e+04   -3.53454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96046e+04   -2.87323e+06    5.64405e+05   -2.30883e+06    9.33314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.07844e+02    2.08557e-01    4.36273e-06


DD  step 86189999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       86190000   172380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61362e+03    2.39226e+04    1.64838e+04    1.47381e+03   -4.19090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24960e+03    1.41994e+05    4.72077e+05   -2.77369e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92785e+04   -2.87307e+06    5.66677e+05   -2.30639e+06    9.33376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.08275e+02   -2.23847e+01    4.44447e-06


DD  step 86194999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       86195000   172390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44570e+03    2.37312e+04    1.63436e+04    1.37867e+03   -4.21139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27901e+03    1.41983e+05    4.74553e+05   -2.77107e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94157e+04   -2.87057e+06    5.63967e+05   -2.30660e+06    9.33445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09142e+02   -2.07883e+02    2.30035e+01    4.41317e-06


DD  step 86199999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       86200000   172400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44204e+03    2.38672e+04    1.67188e+04    1.40789e+03   -4.26310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20024e+03    1.42373e+05    4.73922e+05   -2.77321e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90894e+04   -2.87291e+06    5.63314e+05   -2.30960e+06    9.33510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08784e+02   -2.08203e+02    2.86973e+01    4.35961e-06

Writing checkpoint, step 86203650 at Thu Sep 14 09:16:54 2023



DD  step 86204999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       86205000   172410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80067e+03    2.35009e+04    1.64775e+04    1.46265e+03   -4.08362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19202e+03    1.41424e+05    4.74585e+05   -2.76991e+04   -3.53277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92629e+04   -2.87185e+06    5.64224e+05   -2.30762e+06    9.33575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07708e+02    2.80602e+01    4.40882e-06


DD  step 86209999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       86210000   172420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45182e+03    2.36223e+04    1.65538e+04    1.49125e+03   -4.16085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33973e+03    1.41871e+05    4.70556e+05   -2.77542e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96176e+04   -2.87111e+06    5.65516e+05   -2.30559e+06    9.33643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.08535e+02   -1.03535e+01    4.47497e-06


DD  step 86214999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       86215000   172430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88146e+03    2.39430e+04    1.65201e+04    1.40003e+03   -4.21630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22369e+03    1.41859e+05    4.69335e+05   -2.77108e+04   -3.52526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94779e+04   -2.86855e+06    5.65640e+05   -2.30291e+06    9.33714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.07883e+02   -7.40442e+01    4.43569e-06


DD  step 86219999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       86220000   172440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34152e+03    2.36366e+04    1.63008e+04    1.38028e+03   -4.25165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39813e+03    1.41858e+05    4.73615e+05   -2.77582e+04   -3.53511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90753e+04   -2.87551e+06    5.63725e+05   -2.31179e+06    9.33777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09009e+02   -2.08595e+02    4.88523e+01    4.37337e-06


DD  step 86224999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       86225000   172450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63925e+03    2.35151e+04    1.65802e+04    1.51326e+03   -4.21711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27860e+03    1.42124e+05    4.72674e+05   -2.77067e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94461e+04   -2.87127e+06    5.66156e+05   -2.30512e+06    9.33843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.07822e+02   -1.15780e+01    4.26566e-06


DD  step 86229999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       86230000   172460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72148e+03    2.41481e+04    1.63052e+04    1.50199e+03   -4.20499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27594e+03    1.41602e+05    4.73498e+05   -2.77088e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94899e+04   -2.87111e+06    5.66127e+05   -2.30499e+06    9.33912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.07853e+02   -3.94520e+01    4.27761e-06


DD  step 86234999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       86235000   172470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56479e+03    2.38541e+04    1.65671e+04    1.37571e+03   -4.14913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27864e+03    1.41820e+05    4.72526e+05   -2.77768e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95900e+04   -2.87089e+06    5.63980e+05   -2.30691e+06    9.33981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.08874e+02    1.16203e+01    4.26907e-06


DD  step 86239999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       86240000   172480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27561e+03    2.35248e+04    1.64136e+04    1.37432e+03   -4.05792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22037e+03    1.42121e+05    4.75853e+05   -2.76891e+04   -3.53651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93296e+04   -2.87414e+06    5.64384e+05   -2.30976e+06    9.34040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.07558e+02    3.47299e+01    4.50675e-06


DD  step 86244999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       86245000   172490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68389e+03    2.37416e+04    1.66409e+04    1.41261e+03   -4.15647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12702e+03    1.41752e+05    4.71807e+05   -2.76445e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94570e+04   -2.87092e+06    5.65127e+05   -2.30580e+06    9.34108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.06892e+02   -5.36567e+01    4.30537e-06


DD  step 86249999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       86250000   172500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22805e+03    2.36881e+04    1.64319e+04    1.46477e+03   -4.22352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28449e+03    1.41942e+05    4.74652e+05   -2.76905e+04   -3.53454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92002e+04   -2.87356e+06    5.64371e+05   -2.30919e+06    9.34172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09363e+02   -2.07580e+02   -2.96965e+00    4.33525e-06


DD  step 86254999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       86255000   172510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09123e+03    2.33310e+04    1.64678e+04    1.41217e+03   -4.27465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34284e+03    1.41912e+05    4.72146e+05   -2.76970e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95308e+04   -2.87243e+06    5.64376e+05   -2.30805e+06    9.34239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.07677e+02   -1.03707e+01    4.29060e-06


DD  step 86259999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       86260000   172520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66428e+03    2.40812e+04    1.64099e+04    1.39668e+03   -4.22832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27359e+03    1.41625e+05    4.70914e+05   -2.77086e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94312e+04   -2.87011e+06    5.65584e+05   -2.30452e+06    9.34312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.07851e+02   -3.69957e+01    4.41426e-06


DD  step 86264999  vol min/aver 0.693  load imb.: force  1.7%  pme mesh/force 0.559
           Step           Time
       86265000   172530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36334e+03    2.38790e+04    1.63694e+04    1.37827e+03   -4.19454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17708e+03    1.40999e+05    4.68367e+05   -2.77184e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95262e+04   -2.87288e+06    5.65145e+05   -2.30773e+06    9.34376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.07998e+02   -1.23315e+02    4.36981e-06


DD  step 86269999  vol min/aver 0.687  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       86270000   172540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22735e+03    2.34540e+04    1.67924e+04    1.44528e+03   -4.19621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39283e+03    1.41738e+05    4.71410e+05   -2.77171e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93048e+04   -2.86911e+06    5.65501e+05   -2.30361e+06    9.34443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.07979e+02    4.73408e+01    4.42808e-06


DD  step 86274999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       86275000   172550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34951e+03    2.37646e+04    1.65570e+04    1.48006e+03   -4.16486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28522e+03    1.41311e+05    4.70844e+05   -2.76862e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95701e+04   -2.87027e+06    5.66936e+05   -2.30334e+06    9.34506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10769e+02   -2.07516e+02   -1.44888e+01    4.38129e-06


DD  step 86279999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       86280000   172560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45636e+03    2.40153e+04    1.67838e+04    1.45151e+03   -4.32933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25551e+03    1.41924e+05    4.74352e+05   -2.77371e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93936e+04   -2.87105e+06    5.68750e+05   -2.30230e+06    9.34577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11763e+02   -2.08278e+02    2.79991e+01    4.43183e-06


DD  step 86284999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       86285000   172570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36071e+03    2.37880e+04    1.64180e+04    1.40863e+03   -4.14789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36005e+03    1.42428e+05    4.75797e+05   -2.77507e+04   -3.53469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.87167e+06    5.65556e+05   -2.30612e+06    9.34642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.08483e+02    9.94620e+01    4.51035e-06


DD  step 86289999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       86290000   172580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78288e+03    2.43485e+04    1.67677e+04    1.42374e+03   -4.20153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26917e+03    1.41346e+05    4.75960e+05   -2.77216e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94544e+04   -2.86827e+06    5.68485e+05   -2.29978e+06    9.34719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11618e+02   -2.08046e+02    1.12004e+02    4.34606e-06


DD  step 86294999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       86295000   172590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38599e+03    2.43369e+04    1.64344e+04    1.38566e+03   -4.26356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16780e+03    1.41187e+05    4.68932e+05   -2.77106e+04   -3.52634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95501e+04   -2.87094e+06    5.63499e+05   -2.30744e+06    9.34781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08885e+02   -2.07880e+02   -6.71540e+01    4.36379e-06


DD  step 86299999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       86300000   172600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28370e+03    2.39974e+04    1.65977e+04    1.44482e+03   -4.13188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32528e+03    1.40932e+05    4.68972e+05   -2.76906e+04   -3.52431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95328e+04   -2.86904e+06    5.62462e+05   -2.30658e+06    9.34845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08316e+02   -2.07582e+02   -5.44353e+01    4.32113e-06


DD  step 86304999  vol min/aver 0.703  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       86305000   172610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39024e+03    2.35212e+04    1.63466e+04    1.33308e+03   -4.20468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12655e+03    1.41574e+05    4.72231e+05   -2.77123e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95917e+04   -2.87296e+06    5.65725e+05   -2.30724e+06    9.34904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.07906e+02   -4.66480e+01    4.40389e-06


DD  step 86309999  vol min/aver 0.659  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       86310000   172620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71436e+03    2.41197e+04    1.64461e+04    1.51152e+03   -4.22312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32126e+03    1.41298e+05    4.71345e+05   -2.77275e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92322e+04   -2.86901e+06    5.66470e+05   -2.30254e+06    9.34975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.08134e+02   -7.93446e+00    4.31034e-06


DD  step 86314999  vol min/aver 0.692  load imb.: force  2.0%  pme mesh/force 0.591
           Step           Time
       86315000   172630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77864e+03    2.43775e+04    1.64173e+04    1.39493e+03   -4.22532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29169e+03    1.40957e+05    4.69316e+05   -2.76949e+04   -3.52516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94964e+04   -2.86906e+06    5.66408e+05   -2.30265e+06    9.35040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.07646e+02   -8.80676e+01    4.49139e-06


DD  step 86319999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       86320000   172640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44561e+03    2.42589e+04    1.65476e+04    1.40767e+03   -4.20293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23686e+03    1.41468e+05    4.73242e+05   -2.77161e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94152e+04   -2.87139e+06    5.64150e+05   -2.30724e+06    9.35110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.07964e+02    1.04331e+01    4.31108e-06


DD  step 86324999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       86325000   172650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48459e+03    2.39341e+04    1.63745e+04    1.35879e+03   -4.10663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24532e+03    1.41611e+05    4.74203e+05   -2.77404e+04   -3.53433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93312e+04   -2.87363e+06    5.63990e+05   -2.30964e+06    9.35173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09154e+02   -2.08328e+02    5.57307e+01    4.28878e-06


DD  step 86329999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       86330000   172660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49795e+03    2.39173e+04    1.65086e+04    1.50621e+03   -4.21086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33576e+03    1.41462e+05    4.73763e+05   -2.76995e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94005e+04   -2.86977e+06    5.63170e+05   -2.30660e+06    9.35241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08705e+02   -2.07715e+02    8.30516e+01    4.35949e-06

Writing checkpoint, step 86333650 at Thu Sep 14 09:31:54 2023



DD  step 86334999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       86335000   172670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58777e+03    2.38317e+04    1.65078e+04    1.44611e+03   -4.11493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23774e+03    1.41694e+05    4.73855e+05   -2.76785e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93871e+04   -2.87012e+06    5.65930e+05   -2.30419e+06    9.35306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.07401e+02   -4.56712e+01    4.29158e-06


DD  step 86339999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       86340000   172680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55364e+03    2.41250e+04    1.65228e+04    1.35777e+03   -4.14894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29235e+03    1.41255e+05    4.75410e+05   -2.77063e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94861e+04   -2.87114e+06    5.65908e+05   -2.30523e+06    9.35373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.07816e+02    7.19425e+01    4.32373e-06


DD  step 86344999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       86345000   172690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64082e+03    2.44079e+04    1.66755e+04    1.39644e+03   -4.28972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16089e+03    1.41287e+05    4.70240e+05   -2.76756e+04   -3.52484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96482e+04   -2.86735e+06    5.67715e+05   -2.29963e+06    9.35440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11196e+02   -2.07357e+02   -2.64675e+01    4.25450e-06


DD  step 86349999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       86350000   172700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35131e+03    2.38176e+04    1.66091e+04    1.37647e+03   -4.05492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41224e+03    1.41885e+05    4.72619e+05   -2.77408e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91752e+04   -2.87146e+06    5.65604e+05   -2.30586e+06    9.35511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.08334e+02    4.51527e+01    4.29189e-06


DD  step 86354999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       86355000   172710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54225e+03    2.40651e+04    1.65388e+04    1.47958e+03   -4.17349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20034e+03    1.41527e+05    4.72090e+05   -2.77118e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96772e+04   -2.87098e+06    5.66099e+05   -2.30488e+06    9.35575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.07899e+02   -8.67500e+00    4.48408e-06


DD  step 86359999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       86360000   172720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33462e+03    2.38227e+04    1.65378e+04    1.46664e+03   -4.28570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32499e+03    1.41674e+05    4.69240e+05   -2.76990e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93950e+04   -2.87185e+06    5.64711e+05   -2.30714e+06    9.35640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.07708e+02   -9.63362e+01    4.37185e-06


DD  step 86364999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       86365000   172730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82151e+03    2.37576e+04    1.63941e+04    1.41277e+03   -4.18701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27075e+03    1.41363e+05    4.71512e+05   -2.76916e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95570e+04   -2.86935e+06    5.65117e+05   -2.30423e+06    9.35710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07597e+02   -2.29611e+01    4.38471e-06


DD  step 86369999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       86370000   172740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55293e+03    2.42333e+04    1.63791e+04    1.44571e+03   -4.20332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17364e+03    1.40968e+05    4.73706e+05   -2.77371e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92997e+04   -2.86912e+06    5.65624e+05   -2.30350e+06    9.35776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.08278e+02    2.94655e+01    4.39335e-06


DD  step 86374999  vol min/aver 0.709  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       86375000   172750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54325e+03    2.37563e+04    1.64350e+04    1.43300e+03   -4.25814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20235e+03    1.41890e+05    4.71859e+05   -2.77310e+04   -3.52781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94056e+04   -2.86928e+06    5.65399e+05   -2.30388e+06    9.35841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.08187e+02    3.02879e+01    4.42941e-06


DD  step 86379999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       86380000   172760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61700e+03    2.44757e+04    1.64807e+04    1.35004e+03   -4.15950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27992e+03    1.41609e+05    4.73900e+05   -2.77501e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93786e+04   -2.87058e+06    5.65485e+05   -2.30509e+06    9.35908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.08474e+02    7.06365e+01    4.37275e-06


DD  step 86384999  vol min/aver 0.720  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       86385000   172770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43935e+03    2.35861e+04    1.64710e+04    1.45429e+03   -4.23950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30806e+03    1.41339e+05    4.70363e+05   -2.77673e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93262e+04   -2.87259e+06    5.64446e+05   -2.30814e+06    9.35972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.08732e+02   -5.31449e+01    4.39770e-06


DD  step 86389999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       86390000   172780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66835e+03    2.41650e+04    1.64931e+04    1.41758e+03   -4.21796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18141e+03    1.41534e+05    4.75155e+05   -2.77345e+04   -3.53655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94505e+04   -2.87444e+06    5.67805e+05   -2.30664e+06    9.36042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11245e+02   -2.08239e+02    1.36828e+01    4.43180e-06


DD  step 86394999  vol min/aver 0.676  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       86395000   172790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30130e+03    2.39687e+04    1.62344e+04    1.41451e+03   -4.19212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31742e+03    1.41676e+05    4.71099e+05   -2.76966e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94425e+04   -2.87225e+06    5.64279e+05   -2.30797e+06    9.36104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.07671e+02   -5.36333e+01    4.52763e-06


DD  step 86399999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       86400000   172800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40913e+03    2.41446e+04    1.65655e+04    1.49445e+03   -4.23719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35225e+03    1.41803e+05    4.71348e+05   -2.77074e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94849e+04   -2.87364e+06    5.66972e+05   -2.30666e+06    9.36171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10789e+02   -2.07833e+02   -7.11582e+01    4.31839e-06


DD  step 86404999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       86405000   172810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55612e+03    2.37558e+04    1.65596e+04    1.38990e+03   -4.17146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29868e+03    1.41742e+05    4.73878e+05   -2.77339e+04   -3.53429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94177e+04   -2.87360e+06    5.66233e+05   -2.30737e+06    9.36241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.08231e+02    2.68498e+01    4.29185e-06


DD  step 86409999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       86410000   172820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40269e+03    2.39150e+04    1.66301e+04    1.51128e+03   -4.19060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23898e+03    1.41305e+05    4.71402e+05   -2.76762e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93864e+04   -2.87037e+06    5.65894e+05   -2.30447e+06    9.36307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.07366e+02   -3.17523e+01    4.40360e-06


DD  step 86414999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       86415000   172830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50254e+03    2.32576e+04    1.63857e+04    1.35519e+03   -4.29487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40033e+03    1.42166e+05    4.73748e+05   -2.76897e+04   -3.53147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95176e+04   -2.87112e+06    5.65438e+05   -2.30568e+06    9.36376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.07567e+02    1.66290e+01    4.38029e-06


DD  step 86419999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       86420000   172840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55028e+03    2.39698e+04    1.65143e+04    1.51343e+03   -4.24673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29990e+03    1.41612e+05    4.68571e+05   -2.77038e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95207e+04   -2.87084e+06    5.65343e+05   -2.30550e+06    9.36444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.07779e+02   -1.02749e+02    4.31658e-06


DD  step 86424999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       86425000   172850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64672e+03    2.37359e+04    1.65846e+04    1.44964e+03   -4.14269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40793e+03    1.41413e+05    4.73657e+05   -2.77608e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93506e+04   -2.87078e+06    5.64901e+05   -2.30588e+06    9.36514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.08634e+02    7.74529e+01    4.43187e-06


DD  step 86429999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       86430000   172860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58081e+03    2.37974e+04    1.65171e+04    1.51712e+03   -4.23052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19043e+03    1.42099e+05    4.71804e+05   -2.76776e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93524e+04   -2.87253e+06    5.62948e+05   -2.30958e+06    9.36582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08583e+02   -2.07387e+02   -1.07243e+02    4.38791e-06


DD  step 86434999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       86435000   172870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49898e+03    2.39075e+04    1.64228e+04    1.44232e+03   -4.26107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36413e+03    1.41763e+05    4.70456e+05   -2.77083e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91641e+04   -2.87217e+06    5.64527e+05   -2.30764e+06    9.36646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.07847e+02   -5.94386e+01    4.50579e-06


DD  step 86439999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       86440000   172880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48936e+03    2.38118e+04    1.66109e+04    1.51284e+03   -4.16333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32038e+03    1.41260e+05    4.73665e+05   -2.77123e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96576e+04   -2.86832e+06    5.65316e+05   -2.30301e+06    9.36710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.07907e+02    2.47434e+01    4.41703e-06


DD  step 86444999  vol min/aver 0.692  load imb.: force  1.8%  pme mesh/force 0.562
           Step           Time
       86445000   172890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25671e+03    2.40212e+04    1.63883e+04    1.40777e+03   -4.17004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16498e+03    1.41647e+05    4.73900e+05   -2.77531e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94618e+04   -2.87249e+06    5.65749e+05   -2.30674e+06    9.36782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08518e+02    2.19294e+01    4.43363e-06


DD  step 86449999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       86450000   172900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55161e+03    2.39958e+04    1.65272e+04    1.46260e+03   -4.22844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22532e+03    1.41112e+05    4.73970e+05   -2.77218e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97079e+04   -2.87095e+06    5.65690e+05   -2.30526e+06    9.36846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.08050e+02    4.17217e+01    4.34222e-06


DD  step 86454999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       86455000   172910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50091e+03    2.41236e+04    1.66565e+04    1.45341e+03   -4.14532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26131e+03    1.41110e+05    4.74466e+05   -2.77335e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95636e+04   -2.86857e+06    5.68247e+05   -2.30033e+06    9.36912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11487e+02   -2.08224e+02    7.93270e+01    4.36535e-06


DD  step 86459999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       86460000   172920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69213e+03    2.35944e+04    1.64827e+04    1.48042e+03   -4.24132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26955e+03    1.41243e+05    4.73152e+05   -2.77317e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92792e+04   -2.87131e+06    5.65192e+05   -2.30611e+06    9.36977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.08198e+02    2.54802e+00    4.46922e-06

Writing checkpoint, step 86463850 at Thu Sep 14 09:46:54 2023



DD  step 86464999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       86465000   172930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75596e+03    2.42807e+04    1.66389e+04    1.47276e+03   -4.20481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21359e+03    1.40840e+05    4.71751e+05   -2.76873e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95715e+04   -2.87092e+06    5.66649e+05   -2.30427e+06    9.37051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.07532e+02   -8.77259e+01    4.29090e-06


DD  step 86469999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       86470000   172940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47489e+03    2.40487e+04    1.64788e+04    1.43357e+03   -4.41742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14376e+03    1.41601e+05    4.69932e+05   -2.77016e+04   -3.52795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93738e+04   -2.87159e+06    5.65326e+05   -2.30626e+06    9.37115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.07747e+02   -1.18472e+02    4.42559e-06


DD  step 86474999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       86475000   172950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73099e+03    2.40972e+04    1.64753e+04    1.49172e+03   -4.27479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23861e+03    1.41032e+05    4.71582e+05   -2.77261e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96627e+04   -2.86937e+06    5.65118e+05   -2.30425e+06    9.37190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.08114e+02   -7.72389e+01    4.21611e-06


DD  step 86479999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       86480000   172960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41719e+03    2.36639e+04    1.65284e+04    1.51540e+03   -4.25505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29381e+03    1.41350e+05    4.72634e+05   -2.77426e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95335e+04   -2.87142e+06    5.63929e+05   -2.30749e+06    9.37254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09121e+02   -2.08361e+02    1.06735e+01    4.28820e-06


DD  step 86484999  vol min/aver 0.735  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       86485000   172970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39500e+03    2.42259e+04    1.66361e+04    1.34899e+03   -4.27254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37317e+03    1.40962e+05    4.72123e+05   -2.77411e+04   -3.52617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93518e+04   -2.86776e+06    5.65358e+05   -2.30241e+06    9.37319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.08339e+02    3.01826e+01    4.27891e-06


DD  step 86489999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       86490000   172980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57074e+03    2.37710e+04    1.64955e+04    1.36717e+03   -4.30522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40902e+03    1.40912e+05    4.70691e+05   -2.76583e+04   -3.52677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93461e+04   -2.87017e+06    5.62586e+05   -2.30758e+06    9.37384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08384e+02   -2.07098e+02   -5.95108e+01    4.33858e-06


DD  step 86494999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       86495000   172990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21983e+03    2.44834e+04    1.64669e+04    1.39625e+03   -4.17207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27821e+03    1.41135e+05    4.74303e+05   -2.77418e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93914e+04   -2.87176e+06    5.66560e+05   -2.30520e+06    9.37452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.08349e+02    8.81016e+01    4.40241e-06


DD  step 86499999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       86500000   173000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53830e+03    2.41326e+04    1.64800e+04    1.34080e+03   -4.18433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37167e+03    1.41189e+05    4.72869e+05   -2.77317e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93251e+04   -2.87156e+06    5.65497e+05   -2.30606e+06    9.37519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.08197e+02    3.20270e+01    4.35754e-06


DD  step 86504999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       86505000   173010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66218e+03    2.36224e+04    1.66283e+04    1.39474e+03   -4.18902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29118e+03    1.41289e+05    4.72725e+05   -2.77064e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87224e+06    5.66009e+05   -2.30623e+06    9.37586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.07818e+02   -5.11694e+00    4.42677e-06


DD  step 86509999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       86510000   173020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50904e+03    2.39319e+04    1.65146e+04    1.37816e+03   -4.32008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39654e+03    1.41426e+05    4.72977e+05   -2.77396e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97113e+04   -2.86998e+06    5.67806e+05   -2.30217e+06    9.37649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11246e+02   -2.08316e+02    5.15003e+01    4.40410e-06


DD  step 86514999  vol min/aver 0.704  load imb.: force  1.6%  pme mesh/force 0.560
           Step           Time
       86515000   173030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85492e+03    2.38235e+04    1.66663e+04    1.49256e+03   -4.29721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18232e+03    1.40522e+05    4.74716e+05   -2.77304e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93131e+04   -2.87135e+06    5.61897e+05   -2.30945e+06    9.37723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08007e+02   -2.08178e+02    1.43763e+01    4.35422e-06


DD  step 86519999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       86520000   173040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66464e+03    2.43096e+04    1.64170e+04    1.48501e+03   -4.36105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30713e+03    1.41752e+05    4.69607e+05   -2.76707e+04   -3.52539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94297e+04   -2.86845e+06    5.66092e+05   -2.30236e+06    9.37786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10306e+02   -2.07284e+02   -6.72069e+01    4.40098e-06


DD  step 86524999  vol min/aver 0.727  load imb.: force  3.7%  pme mesh/force 0.554
           Step           Time
       86525000   173050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41268e+03    2.42664e+04    1.68522e+04    1.44022e+03   -4.25807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25236e+03    1.41452e+05    4.72125e+05   -2.77120e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95264e+04   -2.86994e+06    5.64532e+05   -2.30541e+06    9.37855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07903e+02   -1.02429e+00    4.48884e-06


DD  step 86529999  vol min/aver 0.719  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       86530000   173060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42435e+03    2.37684e+04    1.65128e+04    1.42524e+03   -4.23399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39058e+03    1.41318e+05    4.74842e+05   -2.76903e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94216e+04   -2.87046e+06    5.65100e+05   -2.30536e+06    9.37923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.07576e+02    9.29986e+01    4.36587e-06


DD  step 86534999  vol min/aver 0.711  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       86535000   173070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50568e+03    2.42607e+04    1.65854e+04    1.39362e+03   -4.27688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30338e+03    1.41580e+05    4.70203e+05   -2.76637e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94956e+04   -2.86957e+06    5.64809e+05   -2.30476e+06    9.37990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.07178e+02   -6.70558e+01    4.37242e-06


DD  step 86539999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       86540000   173080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40336e+03    2.38103e+04    1.65688e+04    1.50763e+03   -4.31833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28948e+03    1.41564e+05    4.74656e+05   -2.76363e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93815e+04   -2.87070e+06    5.64263e+05   -2.30644e+06    9.38056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.06770e+02   -9.78165e-01    4.36157e-06


DD  step 86544999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       86545000   173090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80341e+03    2.36345e+04    1.63859e+04    1.39139e+03   -4.20738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31322e+03    1.41904e+05    4.71037e+05   -2.76708e+04   -3.52529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98106e+04   -2.86689e+06    5.65028e+05   -2.30186e+06    9.38121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.07285e+02   -3.58805e+01    4.37915e-06


DD  step 86549999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       86550000   173100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45299e+03    2.36156e+04    1.65257e+04    1.40830e+03   -4.11220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23977e+03    1.42250e+05    4.74675e+05   -2.77880e+04   -3.53537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94366e+04   -2.87366e+06    5.63123e+05   -2.31054e+06    9.38194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08679e+02   -2.09043e+02    5.34287e+01    4.27177e-06


DD  step 86554999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       86555000   173110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51508e+03    2.36951e+04    1.64485e+04    1.47863e+03   -4.18128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25811e+03    1.41631e+05    4.74664e+05   -2.77286e+04   -3.53284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94223e+04   -2.87164e+06    5.65225e+05   -2.30642e+06    9.38254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.08152e+02    3.38034e+01    4.43498e-06


DD  step 86559999  vol min/aver 0.714  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       86560000   173120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59466e+03    2.35346e+04    1.63849e+04    1.40362e+03   -4.31019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24307e+03    1.41949e+05    4.72905e+05   -2.77530e+04   -3.53411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91386e+04   -2.87502e+06    5.66276e+05   -2.30875e+06    9.38319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.08517e+02   -1.86654e+01    4.34639e-06


DD  step 86564999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       86565000   173130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43755e+03    2.42278e+04    1.63822e+04    1.46776e+03   -4.21438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32415e+03    1.41693e+05    4.74298e+05   -2.77317e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94876e+04   -2.87101e+06    5.67482e+05   -2.30353e+06    9.38384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11068e+02   -2.08197e+02    5.50620e+01    4.33914e-06


DD  step 86569999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       86570000   173140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59785e+03    2.36382e+04    1.65377e+04    1.47274e+03   -4.14779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20443e+03    1.42064e+05    4.69834e+05   -2.76751e+04   -3.52535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95909e+04   -2.86824e+06    5.65396e+05   -2.30284e+06    9.38456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07349e+02   -4.53703e+01    4.38693e-06


DD  step 86574999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       86575000   173150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50658e+03    2.38746e+04    1.66117e+04    1.47689e+03   -4.16706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24868e+03    1.41929e+05    4.73556e+05   -2.77457e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92031e+04   -2.87040e+06    5.64787e+05   -2.30561e+06    9.38524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.08407e+02    6.68251e+01    4.56933e-06


DD  step 86579999  vol min/aver 0.696  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       86580000   173160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45619e+03    2.36944e+04    1.65667e+04    1.42250e+03   -4.32570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17783e+03    1.41976e+05    4.74503e+05   -2.77323e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93543e+04   -2.87118e+06    5.63166e+05   -2.30802e+06    9.38592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08702e+02   -2.08207e+02    2.05084e+01    4.40431e-06


DD  step 86584999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       86585000   173170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28392e+03    2.38212e+04    1.64544e+04    1.38831e+03   -4.25567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45590e+03    1.41662e+05    4.75260e+05   -2.77067e+04   -3.53518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93313e+04   -2.87348e+06    5.63867e+05   -2.30962e+06    9.38657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.07823e+02    6.72939e+01    4.34106e-06


DD  step 86589999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       86590000   173180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24898e+03    2.41622e+04    1.66382e+04    1.44401e+03   -4.36196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31673e+03    1.41511e+05    4.72394e+05   -2.77465e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94599e+04   -2.87191e+06    5.65373e+05   -2.30653e+06    9.38728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.08420e+02    4.67659e+01    4.29097e-06

Writing checkpoint, step 86594000 at Thu Sep 14 10:01:54 2023



DD  step 86594999  vol min/aver 0.674  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       86595000   173190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28128e+03    2.39915e+04    1.66540e+04    1.48126e+03   -4.25634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39001e+03    1.42026e+05    4.71872e+05   -2.77354e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95047e+04   -2.87013e+06    5.64753e+05   -2.30538e+06    9.38792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.08254e+02    1.49787e+01    4.43532e-06


DD  step 86599999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       86600000   173200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19150e+03    2.42238e+04    1.64647e+04    1.41476e+03   -4.05157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19795e+03    1.42343e+05    4.74561e+05   -2.76894e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94775e+04   -2.87009e+06    5.67029e+05   -2.30306e+06    9.38857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10820e+02   -2.07563e+02    5.12484e+01    4.47789e-06


DD  step 86604999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       86605000   173210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60570e+03    2.43443e+04    1.65475e+04    1.39817e+03   -4.30795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34758e+03    1.42102e+05    4.71038e+05   -2.76921e+04   -3.52641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94748e+04   -2.86755e+06    5.67977e+05   -2.29957e+06    9.38926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11339e+02   -2.07604e+02   -1.39716e+01    4.51067e-06


DD  step 86609999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       86610000   173220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70069e+03    2.44097e+04    1.65962e+04    1.39678e+03   -4.33375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25303e+03    1.41910e+05    4.69414e+05   -2.77152e+04   -3.52407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94896e+04   -2.86695e+06    5.67052e+05   -2.29990e+06    9.38994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.07950e+02   -4.69327e+01    4.29916e-06


DD  step 86614999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       86615000   173230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74041e+03    2.41721e+04    1.67734e+04    1.42622e+03   -4.19264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14860e+03    1.41894e+05    4.77198e+05   -2.77614e+04   -3.53748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95934e+04   -2.87249e+06    5.65255e+05   -2.30724e+06    9.39066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.08642e+02    9.22937e+01    4.36982e-06


DD  step 86619999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       86620000   173240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45848e+03    2.41843e+04    1.66938e+04    1.38255e+03   -4.18104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40881e+03    1.42247e+05    4.73388e+05   -2.76795e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97486e+04   -2.86825e+06    5.65518e+05   -2.30274e+06    9.39132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.07415e+02    4.50184e+01    4.38176e-06


DD  step 86624999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       86625000   173250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59053e+03    2.40780e+04    1.67191e+04    1.39798e+03   -4.20138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25592e+03    1.41584e+05    4.73603e+05   -2.77071e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94034e+04   -2.86655e+06    5.64589e+05   -2.30196e+06    9.39193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.07828e+02    6.00541e+01    4.44359e-06


DD  step 86629999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       86630000   173260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66345e+03    2.35295e+04    1.67052e+04    1.39339e+03   -4.15427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27650e+03    1.41662e+05    4.71648e+05   -2.76792e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95294e+04   -2.87037e+06    5.65393e+05   -2.30498e+06    9.39261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.07410e+02   -4.21588e+01    4.40032e-06


DD  step 86634999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       86635000   173270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50798e+03    2.41331e+04    1.68491e+04    1.50110e+03   -4.26210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39831e+03    1.41504e+05    4.69204e+05   -2.77150e+04   -3.52226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94987e+04   -2.86564e+06    5.65056e+05   -2.30058e+06    9.39328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.07947e+02   -2.79910e+01    4.36252e-06


DD  step 86639999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       86640000   173280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51006e+03    2.36547e+04    1.64993e+04    1.48596e+03   -4.14579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24116e+03    1.41709e+05    4.72339e+05   -2.77075e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93258e+04   -2.87061e+06    5.65741e+05   -2.30487e+06    9.39392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.07834e+02   -1.54619e+00    4.55695e-06


DD  step 86644999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       86645000   173290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82231e+03    2.37823e+04    1.64704e+04    1.45076e+03   -4.26840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17769e+03    1.42476e+05    4.71815e+05   -2.77085e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97249e+04   -2.86805e+06    5.64659e+05   -2.30339e+06    9.39461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.07849e+02   -1.36712e+01    4.43112e-06


DD  step 86649999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       86650000   173300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53943e+03    2.38905e+04    1.65657e+04    1.51273e+03   -4.23931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24149e+03    1.41517e+05    4.75124e+05   -2.77561e+04   -3.53510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94470e+04   -2.87326e+06    5.66557e+05   -2.30670e+06    9.39528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.08563e+02    3.95300e+01    4.38616e-06


DD  step 86654999  vol min/aver 0.705  load imb.: force  4.7%  pme mesh/force 0.577
           Step           Time
       86655000   173310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55789e+03    2.43816e+04    1.64766e+04    1.38868e+03   -4.26636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32555e+03    1.40993e+05    4.75030e+05   -2.77415e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96547e+04   -2.87259e+06    5.66209e+05   -2.30638e+06    9.39595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.08345e+02    5.59523e+01    4.58985e-06


DD  step 86659999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       86660000   173320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49443e+03    2.38502e+04    1.65087e+04    1.33532e+03   -4.28557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06519e+03    1.41648e+05    4.73495e+05   -2.77378e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94652e+04   -2.87331e+06    5.64005e+05   -2.30930e+06    9.39659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09162e+02   -2.08289e+02   -5.21765e+01    4.40655e-06


DD  step 86664999  vol min/aver 0.691  load imb.: force  4.0%  pme mesh/force 0.568
           Step           Time
       86665000   173330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56375e+03    2.41942e+04    1.66502e+04    1.48610e+03   -4.19558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21413e+03    1.41832e+05    4.74461e+05   -2.77112e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95752e+04   -2.86991e+06    5.67250e+05   -2.30266e+06    9.39727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10941e+02   -2.07890e+02    7.00028e+01    4.41662e-06


DD  step 86669999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       86670000   173340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70424e+03    2.44154e+04    1.63782e+04    1.50056e+03   -4.17751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07871e+03    1.41866e+05    4.67679e+05   -2.76756e+04   -3.52053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94902e+04   -2.86527e+06    5.67271e+05   -2.29800e+06    9.39790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.07357e+02   -1.24767e+02    4.42632e-06


DD  step 86674999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       86675000   173350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29254e+03    2.40155e+04    1.64969e+04    1.41681e+03   -4.30361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15484e+03    1.41593e+05    4.75259e+05   -2.77277e+04   -3.53526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94596e+04   -2.87360e+06    5.66238e+05   -2.30736e+06    9.39855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.08137e+02    6.13978e+01    4.44737e-06


DD  step 86679999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       86680000   173360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48791e+03    2.36238e+04    1.67703e+04    1.42013e+03   -4.27596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23558e+03    1.41781e+05    4.73369e+05   -2.77437e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97825e+04   -2.87075e+06    5.66241e+05   -2.30451e+06    9.39929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.08377e+02    2.25763e+01    4.54291e-06


DD  step 86684999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       86685000   173370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47440e+03    2.35397e+04    1.66983e+04    1.37619e+03   -4.35171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18350e+03    1.42015e+05    4.74712e+05   -2.77578e+04   -3.53615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94303e+04   -2.87483e+06    5.67076e+05   -2.30775e+06    9.39990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10846e+02   -2.08589e+02    5.54659e+01    4.59668e-06


DD  step 86689999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       86690000   173380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60519e+03    2.43849e+04    1.67539e+04    1.49082e+03   -4.18685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19786e+03    1.41073e+05    4.70802e+05   -2.76718e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94482e+04   -2.86895e+06    5.64149e+05   -2.30480e+06    9.40062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09241e+02   -2.07301e+02   -5.55582e+01    4.32996e-06


DD  step 86694999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       86695000   173390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53645e+03    2.40091e+04    1.64699e+04    1.44503e+03   -4.19308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16811e+03    1.41618e+05    4.73851e+05   -2.76875e+04   -3.52878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95139e+04   -2.86805e+06    5.64338e+05   -2.30371e+06    9.40125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09345e+02   -2.07536e+02    4.76230e+01    4.37082e-06


DD  step 86699999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       86700000   173400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53219e+03    2.39446e+04    1.67290e+04    1.41745e+03   -4.30142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23636e+03    1.41508e+05    4.70958e+05   -2.77243e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93883e+04   -2.87147e+06    5.64420e+05   -2.30705e+06    9.40193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.08087e+02   -4.37580e+01    4.56386e-06


DD  step 86704999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       86705000   173410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47087e+03    2.36130e+04    1.64250e+04    1.48159e+03   -4.35040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28231e+03    1.41631e+05    4.73909e+05   -2.76999e+04   -3.53373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93515e+04   -2.87362e+06    5.66160e+05   -2.30746e+06    9.40259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.07721e+02   -5.23643e+01    4.29489e-06


DD  step 86709999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       86710000   173420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56475e+03    2.39597e+04    1.65243e+04    1.46170e+03   -4.19284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20154e+03    1.41605e+05    4.74867e+05   -2.76880e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93115e+04   -2.86903e+06    5.66938e+05   -2.30209e+06    9.40324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10770e+02   -2.07542e+02    4.19413e+01    4.50200e-06


DD  step 86714999  vol min/aver 0.667  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       86715000   173430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27938e+03    2.38410e+04    1.64839e+04    1.40348e+03   -4.10422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27825e+03    1.41734e+05    4.70789e+05   -2.76982e+04   -3.52637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93528e+04   -2.86901e+06    5.65963e+05   -2.30305e+06    9.40388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.07695e+02   -1.51102e+01    4.43173e-06


DD  step 86719999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       86720000   173440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41937e+03    2.39450e+04    1.63473e+04    1.32116e+03   -4.16477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15929e+03    1.41862e+05    4.72790e+05   -2.76979e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94307e+04   -2.87035e+06    5.63402e+05   -2.30694e+06    9.40459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08832e+02   -2.07691e+02    1.52271e+00    4.43879e-06

Writing checkpoint, step 86724150 at Thu Sep 14 10:16:54 2023



DD  step 86724999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       86725000   173450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53958e+03    2.38940e+04    1.65074e+04    1.42534e+03   -4.17482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27560e+03    1.42208e+05    4.70139e+05   -2.77009e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94202e+04   -2.87094e+06    5.65532e+05   -2.30541e+06    9.40528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.07736e+02   -6.95604e+01    4.38214e-06


DD  step 86729999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       86730000   173460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52059e+03    2.39151e+04    1.64606e+04    1.49473e+03   -4.06780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24173e+03    1.42383e+05    4.70624e+05   -2.77041e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94593e+04   -2.86967e+06    5.63369e+05   -2.30630e+06    9.40592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08814e+02   -2.07784e+02   -5.36916e+01    4.30479e-06


DD  step 86734999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       86735000   173470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67788e+03    2.35591e+04    1.63804e+04    1.46325e+03   -4.26202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10503e+03    1.42657e+05    4.68255e+05   -2.77072e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.87053e+06    5.63648e+05   -2.30688e+06    9.40650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08966e+02   -2.07830e+02   -1.78175e+02    4.39037e-06


DD  step 86739999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       86740000   173480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41705e+03    2.42876e+04    1.65921e+04    1.45417e+03   -4.15794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33607e+03    1.41558e+05    4.72094e+05   -2.77455e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93613e+04   -2.87203e+06    5.65613e+05   -2.30641e+06    9.40719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.08405e+02    2.27585e+01    4.45620e-06


DD  step 86744999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       86745000   173490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63143e+03    2.39214e+04    1.65149e+04    1.35426e+03   -4.28407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12590e+03    1.42717e+05    4.75547e+05   -2.76970e+04   -3.53535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96671e+04   -2.87185e+06    5.65671e+05   -2.30618e+06    9.40790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.07677e+02    3.45858e+01    4.30291e-06


DD  step 86749999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       86750000   173500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34593e+03    2.43387e+04    1.66440e+04    1.45606e+03   -4.30847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23423e+03    1.42247e+05    4.71076e+05   -2.76736e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96349e+04   -2.87000e+06    5.67905e+05   -2.30209e+06    9.40853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11300e+02   -2.07326e+02   -6.09872e+01    4.41889e-06


DD  step 86754999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       86755000   173510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51258e+03    2.40413e+04    1.67273e+04    1.49317e+03   -4.22647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31328e+03    1.42081e+05    4.72377e+05   -2.77467e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91586e+04   -2.87254e+06    5.67073e+05   -2.30547e+06    9.40920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10844e+02   -2.08422e+02    1.96333e+00    4.43328e-06


DD  step 86759999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       86760000   173520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70551e+03    2.39250e+04    1.64728e+04    1.40068e+03   -4.18085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26524e+03    1.41909e+05    4.72873e+05   -2.76831e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95013e+04   -2.87031e+06    5.65418e+05   -2.30489e+06    9.40985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.07469e+02   -4.73621e+01    4.30959e-06


DD  step 86764999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       86765000   173530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65201e+03    2.39397e+04    1.65998e+04    1.39765e+03   -4.23815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28175e+03    1.41920e+05    4.73140e+05   -2.77344e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92313e+04   -2.87180e+06    5.66366e+05   -2.30543e+06    9.41046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.08238e+02    3.07724e+01    4.35546e-06


DD  step 86769999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       86770000   173540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63145e+03    2.38373e+04    1.67071e+04    1.42151e+03   -4.32169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25697e+03    1.41707e+05    4.72051e+05   -2.76870e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95056e+04   -2.86724e+06    5.64787e+05   -2.30245e+06    9.41116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.07528e+02    1.06100e+01    4.47727e-06


DD  step 86774999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       86775000   173550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69578e+03    2.43161e+04    1.64346e+04    1.44432e+03   -4.33142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17599e+03    1.41330e+05    4.74929e+05   -2.77088e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96045e+04   -2.86845e+06    5.64228e+05   -2.30422e+06    9.41185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.07854e+02    6.52789e+01    4.52315e-06


DD  step 86779999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       86780000   173560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87487e+03    2.40568e+04    1.64515e+04    1.38718e+03   -4.21658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15315e+03    1.41730e+05    4.72225e+05   -2.76488e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96566e+04   -2.86877e+06    5.68508e+05   -2.30026e+06    9.41246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11630e+02   -2.06956e+02   -6.73811e+01    4.46196e-06


DD  step 86784999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       86785000   173570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62055e+03    2.41987e+04    1.65581e+04    1.42102e+03   -4.16288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27953e+03    1.41838e+05    4.72156e+05   -2.77220e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96578e+04   -2.86752e+06    5.66548e+05   -2.30097e+06    9.41314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.08051e+02   -1.82355e+01    4.37373e-06


DD  step 86789999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       86790000   173580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75857e+03    2.38638e+04    1.63977e+04    1.46545e+03   -4.22418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21793e+03    1.41574e+05    4.72657e+05   -2.77115e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.86950e+06    5.65032e+05   -2.30447e+06    9.41380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.07894e+02   -2.45682e+01    4.34534e-06


DD  step 86794999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       86795000   173590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25645e+03    2.39053e+04    1.63805e+04    1.47984e+03   -4.18563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37297e+03    1.41963e+05    4.73833e+05   -2.77043e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93505e+04   -2.87075e+06    5.65435e+05   -2.30532e+06    9.41447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.07786e+02    2.64433e+01    4.41002e-06


DD  step 86799999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       86800000   173600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56711e+03    2.38025e+04    1.67609e+04    1.46383e+03   -4.41060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26297e+03    1.41929e+05    4.72214e+05   -2.77180e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95254e+04   -2.87189e+06    5.64826e+05   -2.30706e+06    9.41516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.07991e+02   -3.35162e+01    4.32731e-06


DD  step 86804999  vol min/aver 0.715  load imb.: force  1.8%  pme mesh/force 0.559
           Step           Time
       86805000   173610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60961e+03    2.41770e+04    1.66491e+04    1.39608e+03   -4.20243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30861e+03    1.42024e+05    4.69966e+05   -2.76845e+04   -3.52632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95582e+04   -2.86851e+06    5.66149e+05   -2.30237e+06    9.41576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.07490e+02   -6.26823e+01    4.48601e-06


DD  step 86809999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       86810000   173620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32253e+03    2.37522e+04    1.66547e+04    1.48413e+03   -4.31643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30584e+03    1.42265e+05    4.66882e+05   -2.76921e+04   -3.52330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94915e+04   -2.86915e+06    5.63728e+05   -2.30542e+06    9.41643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09010e+02   -2.07604e+02   -1.25927e+02    4.44164e-06


DD  step 86814999  vol min/aver 0.712  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       86815000   173630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53075e+03    2.39376e+04    1.65434e+04    1.36536e+03   -4.10825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31967e+03    1.41781e+05    4.71690e+05   -2.77069e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.87122e+06    5.64547e+05   -2.30667e+06    9.41714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09459e+02   -2.07826e+02   -3.53695e+01    4.30316e-06


DD  step 86819999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       86820000   173640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36035e+03    2.38517e+04    1.65658e+04    1.41387e+03   -4.15275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31650e+03    1.42164e+05    4.73179e+05   -2.77013e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94048e+04   -2.87003e+06    5.64042e+05   -2.30599e+06    9.41781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09183e+02   -2.07741e+02    5.52823e+01    4.28455e-06


DD  step 86824999  vol min/aver 0.711  load imb.: force  1.8%  pme mesh/force 0.550
           Step           Time
       86825000   173650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49698e+03    2.40298e+04    1.66669e+04    1.36513e+03   -4.19720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25569e+03    1.41794e+05    4.74020e+05   -2.77190e+04   -3.53192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94678e+04   -2.87074e+06    5.68049e+05   -2.30269e+06    9.41845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.08007e+02    3.59307e+01    4.38450e-06


DD  step 86829999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       86830000   173660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52601e+03    2.39320e+04    1.66612e+04    1.44652e+03   -4.25914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23341e+03    1.41581e+05    4.69695e+05   -2.76834e+04   -3.52466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95960e+04   -2.86793e+06    5.65275e+05   -2.30265e+06    9.41913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.07474e+02   -4.38753e+01    4.39409e-06


DD  step 86834999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       86835000   173670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46549e+03    2.39063e+04    1.66581e+04    1.43567e+03   -4.28447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35553e+03    1.41537e+05    4.69302e+05   -2.77204e+04   -3.52542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93503e+04   -2.86942e+06    5.65766e+05   -2.30365e+06    9.41978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.08028e+02   -3.84265e+01    4.43477e-06


DD  step 86839999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       86840000   173680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71680e+03    2.40308e+04    1.66078e+04    1.44697e+03   -4.24257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24566e+03    1.41655e+05    4.71127e+05   -2.76424e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95122e+04   -2.86734e+06    5.67360e+05   -2.29998e+06    9.42045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11001e+02   -2.06860e+02   -4.24311e+01    4.37489e-06


DD  step 86844999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       86845000   173690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49682e+03    2.38877e+04    1.63709e+04    1.46087e+03   -4.19092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20340e+03    1.41862e+05    4.72876e+05   -2.76786e+04   -3.53209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.87235e+06    5.66176e+05   -2.30617e+06    9.42109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07401e+02   -2.18101e+01    4.49628e-06


DD  step 86849999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.555
           Step           Time
       86850000   173700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35413e+03    2.36046e+04    1.65480e+04    1.50386e+03   -4.19725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25163e+03    1.41652e+05    4.72751e+05   -2.76926e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93525e+04   -2.87264e+06    5.65872e+05   -2.30677e+06    9.42176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.07611e+02   -1.72562e+01    4.47343e-06

Writing checkpoint, step 86854400 at Thu Sep 14 10:31:54 2023



DD  step 86854999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       86855000   173710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68553e+03    2.43782e+04    1.65534e+04    1.50142e+03   -4.18860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22983e+03    1.41116e+05    4.71097e+05   -2.77268e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95209e+04   -2.86929e+06    5.68485e+05   -2.30080e+06    9.42247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11618e+02   -2.08123e+02   -6.71863e+00    4.38232e-06


DD  step 86859999  vol min/aver 0.657  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       86860000   173720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35925e+03    2.42817e+04    1.64559e+04    1.40805e+03   -4.13204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19754e+03    1.41864e+05    4.74262e+05   -2.77071e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95161e+04   -2.86876e+06    5.66123e+05   -2.30264e+06    9.42313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.07828e+02    6.19657e+01    4.49501e-06


DD  step 86864999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       86865000   173730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39717e+03    2.41544e+04    1.66142e+04    1.48585e+03   -4.24121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42373e+03    1.41831e+05    4.73685e+05   -2.76998e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95833e+04   -2.86847e+06    5.65650e+05   -2.30282e+06    9.42382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.07719e+02    5.95038e+01    4.47759e-06


DD  step 86869999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       86870000   173740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30965e+03    2.46529e+04    1.64841e+04    1.34195e+03   -4.23131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28595e+03    1.41639e+05    4.70268e+05   -2.77046e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94860e+04   -2.86911e+06    5.66283e+05   -2.30283e+06    9.42450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.07792e+02   -8.23834e+00    4.60372e-06


DD  step 86874999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       86875000   173750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57693e+03    2.36843e+04    1.63231e+04    1.53863e+03   -4.33070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44796e+03    1.41759e+05    4.76954e+05   -2.77770e+04   -3.53825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94141e+04   -2.87466e+06    5.65346e+05   -2.30931e+06    9.42516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.08878e+02    9.78197e+01    4.44787e-06


DD  step 86879999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       86880000   173760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65595e+03    2.39555e+04    1.64373e+04    1.44463e+03   -4.21952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10584e+03    1.41573e+05    4.75207e+05   -2.76618e+04   -3.53350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94446e+04   -2.87156e+06    5.64397e+05   -2.30716e+06    9.42582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09377e+02   -2.07151e+02   -7.01237e+00    4.35988e-06


DD  step 86884999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       86885000   173770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50658e+03    2.38963e+04    1.63288e+04    1.37530e+03   -4.20229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40160e+03    1.41911e+05    4.71968e+05   -2.77177e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95362e+04   -2.86997e+06    5.64262e+05   -2.30571e+06    9.42651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09303e+02   -2.07988e+02   -7.01781e+00    4.51304e-06


DD  step 86889999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       86890000   173780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48031e+03    2.38446e+04    1.64598e+04    1.43142e+03   -4.23424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29476e+03    1.42055e+05    4.74675e+05   -2.76887e+04   -3.53357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93782e+04   -2.87188e+06    5.63002e+05   -2.30887e+06    9.42717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08612e+02   -2.07553e+02    3.68074e+01    4.29215e-06


DD  step 86894999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       86895000   173790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29203e+03    2.43025e+04    1.64381e+04    1.44813e+03   -4.35681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24337e+03    1.42020e+05    4.72309e+05   -2.77042e+04   -3.53264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92344e+04   -2.87341e+06    5.66062e+05   -2.30735e+06    9.42777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.07785e+02    2.14934e+01    4.55099e-06


DD  step 86899999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       86900000   173800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34218e+03    2.44976e+04    1.64898e+04    1.35057e+03   -4.21139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16785e+03    1.41437e+05    4.70409e+05   -2.77010e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94888e+04   -2.87123e+06    5.65222e+05   -2.30601e+06    9.42847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.07737e+02   -3.65257e+01    4.40970e-06


DD  step 86904999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       86905000   173810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28231e+03    2.37759e+04    1.66477e+04    1.54958e+03   -4.37878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40443e+03    1.42190e+05    4.71701e+05   -2.77069e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94769e+04   -2.87184e+06    5.67539e+05   -2.30431e+06    9.42912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11099e+02   -2.07825e+02   -1.72507e+01    4.48672e-06


DD  step 86909999  vol min/aver 0.669  load imb.: force  4.1%  pme mesh/force 0.582
           Step           Time
       86910000   173820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31451e+03    2.43959e+04    1.64809e+04    1.41593e+03   -4.25434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42819e+03    1.41916e+05    4.71856e+05   -2.77082e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94482e+04   -2.87187e+06    5.66205e+05   -2.30566e+06    9.42984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.07845e+02    3.29828e+01    4.56607e-06


DD  step 86914999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       86915000   173830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61887e+03    2.37974e+04    1.65868e+04    1.55528e+03   -4.23781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17874e+03    1.41802e+05    4.72300e+05   -2.77523e+04   -3.53363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92518e+04   -2.87453e+06    5.66508e+05   -2.30802e+06    9.43049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.08506e+02   -4.10421e+01    4.33651e-06


DD  step 86919999  vol min/aver 0.687  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       86920000   173840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26078e+03    2.42228e+04    1.65769e+04    1.47438e+03   -4.08380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29418e+03    1.42094e+05    4.75826e+05   -2.77370e+04   -3.53290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97169e+04   -2.86926e+06    5.64745e+05   -2.30451e+06    9.43121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.08277e+02    1.24722e+02    4.44466e-06


DD  step 86924999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       86925000   173850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76047e+03    2.42186e+04    1.64027e+04    1.47933e+03   -3.96981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22522e+03    1.41854e+05    4.73089e+05   -2.77290e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95339e+04   -2.86746e+06    5.67722e+05   -2.29974e+06    9.43185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11200e+02   -2.08156e+02    5.78977e+01    4.36575e-06


DD  step 86929999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       86930000   173860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80353e+03    2.41293e+04    1.63857e+04    1.37253e+03   -4.30182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26023e+03    1.41460e+05    4.73458e+05   -2.77356e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95408e+04   -2.87070e+06    5.65259e+05   -2.30545e+06    9.43249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.08255e+02    4.39324e+01    4.50275e-06


DD  step 86934999  vol min/aver 0.709  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       86935000   173870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36073e+03    2.35323e+04    1.65681e+04    1.46073e+03   -4.29659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31754e+03    1.42145e+05    4.70837e+05   -2.77259e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93187e+04   -2.86780e+06    5.64631e+05   -2.30317e+06    9.43312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.08111e+02    1.93577e+01    4.37727e-06


DD  step 86939999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       86940000   173880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51582e+03    2.41836e+04    1.67433e+04    1.42872e+03   -4.12709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23790e+03    1.41875e+05    4.72913e+05   -2.77234e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94345e+04   -2.87045e+06    5.65569e+05   -2.30488e+06    9.43386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.08073e+02    2.64301e+01    4.41436e-06


DD  step 86944999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       86945000   173890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77365e+03    2.42546e+04    1.66455e+04    1.45771e+03   -4.31770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27518e+03    1.41387e+05    4.69248e+05   -2.76698e+04   -3.52271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95465e+04   -2.86611e+06    5.66506e+05   -2.29960e+06    9.43452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.07270e+02   -7.87825e+01    4.38505e-06


DD  step 86949999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       86950000   173900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30607e+03    2.39012e+04    1.67307e+04    1.40620e+03   -4.22249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44457e+03    1.41818e+05    4.70959e+05   -2.77088e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96922e+04   -2.87090e+06    5.65624e+05   -2.30528e+06    9.43524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.07854e+02   -9.25121e+00    4.46764e-06


DD  step 86954999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       86955000   173910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47165e+03    2.39384e+04    1.66697e+04    1.58368e+03   -4.29014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32520e+03    1.41724e+05    4.72339e+05   -2.76934e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95515e+04   -2.86946e+06    5.65510e+05   -2.30395e+06    9.43590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.07623e+02    1.20670e+01    4.47731e-06


DD  step 86959999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       86960000   173920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53106e+03    2.40365e+04    1.64004e+04    1.48523e+03   -4.19152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30867e+03    1.41949e+05    4.75482e+05   -2.77240e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96234e+04   -2.86927e+06    5.64655e+05   -2.30461e+06    9.43657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09519e+02   -2.08082e+02    7.36676e+01    4.35014e-06


DD  step 86964999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       86965000   173930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52007e+03    2.42570e+04    1.66866e+04    1.45631e+03   -4.14164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19078e+03    1.41901e+05    4.73969e+05   -2.76866e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98110e+04   -2.87135e+06    5.66525e+05   -2.30483e+06    9.43727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.07522e+02   -3.48425e+01    4.51544e-06


DD  step 86969999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       86970000   173940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35303e+03    2.35332e+04    1.68158e+04    1.53802e+03   -4.23412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37961e+03    1.42515e+05    4.71244e+05   -2.76692e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95809e+04   -2.87083e+06    5.66217e+05   -2.30462e+06    9.43792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.07261e+02   -3.06793e+01    4.39261e-06


DD  step 86974999  vol min/aver 0.676  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       86975000   173950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28952e+03    2.40561e+04    1.64996e+04    1.45080e+03   -4.18179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17130e+03    1.41857e+05    4.71865e+05   -2.77380e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95240e+04   -2.87059e+06    5.65138e+05   -2.30545e+06    9.43862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.08292e+02   -6.51208e+00    4.37576e-06


DD  step 86979999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       86980000   173960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42451e+03    2.39315e+04    1.64886e+04    1.45024e+03   -4.27186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28962e+03    1.41822e+05    4.73189e+05   -2.76946e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94109e+04   -2.87218e+06    5.65078e+05   -2.30710e+06    9.43925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.07641e+02   -5.42693e+01    4.41090e-06

Writing checkpoint, step 86984650 at Thu Sep 14 10:46:54 2023



DD  step 86984999  vol min/aver 0.694  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       86985000   173970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39604e+03    2.39688e+04    1.64489e+04    1.40060e+03   -4.34082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29177e+03    1.41416e+05    4.72109e+05   -2.76835e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93455e+04   -2.87164e+06    5.64818e+05   -2.30682e+06    9.43996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09608e+02   -2.07475e+02   -3.78595e+01    4.45189e-06


DD  step 86989999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       86990000   173980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40191e+03    2.40743e+04    1.67005e+04    1.49061e+03   -4.15973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36503e+03    1.41667e+05    4.74274e+05   -2.77581e+04   -3.53300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93590e+04   -2.87159e+06    5.65905e+05   -2.30568e+06    9.44065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08593e+02    4.21143e+01    4.38151e-06


DD  step 86994999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       86995000   173990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22021e+03    2.36160e+04    1.64475e+04    1.38404e+03   -4.18058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32771e+03    1.42343e+05    4.74141e+05   -2.77192e+04   -3.53613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94102e+04   -2.87514e+06    5.65937e+05   -2.30920e+06    9.44126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.08009e+02   -7.18384e-02    4.49242e-06


DD  step 86999999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       87000000   174000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29860e+03    2.39504e+04    1.67221e+04    1.38401e+03   -4.34983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33318e+03    1.42033e+05    4.73592e+05   -2.77130e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94644e+04   -2.87270e+06    5.65155e+05   -2.30754e+06    9.44198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.07917e+02    3.54339e+01    4.39820e-06


DD  step 87004999  vol min/aver 0.683  load imb.: force  5.3%  pme mesh/force 0.580
           Step           Time
       87005000   174010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62649e+03    2.41081e+04    1.66629e+04    1.47189e+03   -4.26388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31189e+03    1.41610e+05    4.71577e+05   -2.76765e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95173e+04   -2.86935e+06    5.64541e+05   -2.30481e+06    9.44270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.07370e+02   -6.01131e+01    4.34691e-06


DD  step 87009999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       87010000   174020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57070e+03    2.40139e+04    1.65180e+04    1.40647e+03   -4.19524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32607e+03    1.41805e+05    4.74379e+05   -2.77383e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95603e+04   -2.86932e+06    5.64501e+05   -2.30482e+06    9.44330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09434e+02   -2.08297e+02    2.48267e+01    4.44088e-06


DD  step 87014999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       87015000   174030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61685e+03    2.40123e+04    1.65835e+04    1.41534e+03   -4.06108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30230e+03    1.41614e+05    4.74902e+05   -2.77142e+04   -3.53534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95130e+04   -2.87316e+06    5.65980e+05   -2.30718e+06    9.44400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.07934e+02   -1.92314e+00    4.55906e-06


DD  step 87019999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       87020000   174040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28895e+03    2.37516e+04    1.64902e+04    1.44950e+03   -4.03164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47372e+03    1.42024e+05    4.70782e+05   -2.77188e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92312e+04   -2.87203e+06    5.66817e+05   -2.30521e+06    9.44460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.08003e+02   -2.23734e+00    4.44594e-06


DD  step 87024999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       87025000   174050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65748e+03    2.37632e+04    1.64944e+04    1.43804e+03   -4.24542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36391e+03    1.41155e+05    4.73061e+05   -2.77575e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93913e+04   -2.87303e+06    5.64161e+05   -2.30887e+06    9.44533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09248e+02   -2.08584e+02    2.73764e+01    4.32973e-06


DD  step 87029999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       87030000   174060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89706e+03    2.42944e+04    1.65337e+04    1.55762e+03   -4.33226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21871e+03    1.41512e+05    4.73344e+05   -2.77172e+04   -3.53015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94408e+04   -2.86940e+06    5.67741e+05   -2.30166e+06    9.44602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11210e+02   -2.07980e+02    9.32114e+00    4.34918e-06


DD  step 87034999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       87035000   174070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39838e+03    2.40817e+04    1.66363e+04    1.38923e+03   -4.17286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22045e+03    1.41567e+05    4.71371e+05   -2.77119e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94133e+04   -2.87048e+06    5.65229e+05   -2.30525e+06    9.44671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.07900e+02   -2.79189e+01    4.35150e-06


DD  step 87039999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       87040000   174080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69767e+03    2.40363e+04    1.67169e+04    1.46883e+03   -4.18688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27837e+03    1.41412e+05    4.72119e+05   -2.77569e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94028e+04   -2.86975e+06    5.66540e+05   -2.30321e+06    9.44735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.08576e+02    6.73001e+00    4.47584e-06


DD  step 87044999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       87045000   174090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23940e+03    2.40876e+04    1.66044e+04    1.40812e+03   -4.15160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16574e+03    1.41735e+05    4.72579e+05   -2.76527e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95520e+04   -2.86884e+06    5.65387e+05   -2.30346e+06    9.44801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.07014e+02    2.02364e+01    4.53412e-06


DD  step 87049999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       87050000   174100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54562e+03    2.40137e+04    1.65350e+04    1.41926e+03   -4.21172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31971e+03    1.41637e+05    4.68173e+05   -2.76783e+04   -3.52008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95771e+04   -2.86475e+06    5.64649e+05   -2.30010e+06    9.44868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09515e+02   -2.07398e+02   -4.01443e+01    4.46951e-06


DD  step 87054999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       87055000   174110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62618e+03    2.37615e+04    1.65463e+04    1.44784e+03   -4.25851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38160e+03    1.41481e+05    4.74970e+05   -2.77193e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94912e+04   -2.87116e+06    5.65949e+05   -2.30521e+06    9.44937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.08012e+02    4.96859e+01    4.40599e-06


DD  step 87059999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       87060000   174120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40048e+03    2.42106e+04    1.65968e+04    1.30101e+03   -4.20242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36591e+03    1.41932e+05    4.75235e+05   -2.76942e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95304e+04   -2.86867e+06    5.65397e+05   -2.30327e+06    9.45004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07635e+02    8.56806e+01    4.44335e-06


DD  step 87064999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       87065000   174130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27759e+03    2.37209e+04    1.65104e+04    1.49132e+03   -4.17468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42162e+03    1.41711e+05    4.76814e+05   -2.77059e+04   -3.53640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94777e+04   -2.87286e+06    5.63911e+05   -2.30895e+06    9.45072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09110e+02   -2.07811e+02    7.42035e+01    4.43010e-06


DD  step 87069999  vol min/aver 0.699  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       87070000   174140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55932e+03    2.38028e+04    1.65722e+04    1.39152e+03   -4.19364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36376e+03    1.42183e+05    4.74178e+05   -2.77423e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95888e+04   -2.86816e+06    5.65618e+05   -2.30255e+06    9.45139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.08356e+02    1.15137e+02    4.46927e-06


DD  step 87074999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       87075000   174150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50809e+03    2.39370e+04    1.67701e+04    1.44428e+03   -4.38229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47743e+03    1.41681e+05    4.74250e+05   -2.77133e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94718e+04   -2.87026e+06    5.65024e+05   -2.30524e+06    9.45204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.07922e+02    7.03538e+01    4.34731e-06


DD  step 87079999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       87080000   174160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32772e+03    2.41120e+04    1.66234e+04    1.36440e+03   -4.28580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35660e+03    1.41630e+05    4.73420e+05   -2.77473e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94596e+04   -2.87356e+06    5.64368e+05   -2.30919e+06    9.45271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.08432e+02    3.75710e+01    4.50346e-06


DD  step 87084999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       87085000   174170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56053e+03    2.37575e+04    1.64900e+04    1.49380e+03   -4.36849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23202e+03    1.41615e+05    4.74429e+05   -2.77202e+04   -3.53550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93857e+04   -2.87463e+06    5.66637e+05   -2.30799e+06    9.45337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.08024e+02    2.19215e+01    4.37250e-06


DD  step 87089999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       87090000   174180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29794e+03    2.39265e+04    1.64844e+04    1.36360e+03   -4.18279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39521e+03    1.41894e+05    4.71360e+05   -2.76750e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95150e+04   -2.87110e+06    5.65711e+05   -2.30539e+06    9.45399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.07348e+02   -3.09471e+01    4.60165e-06


DD  step 87094999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       87095000   174190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46249e+03    2.41511e+04    1.65292e+04    1.35277e+03   -4.28399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25818e+03    1.41567e+05    4.70972e+05   -2.76787e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94225e+04   -2.87093e+06    5.65565e+05   -2.30536e+06    9.45469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.07403e+02   -6.20669e+01    4.37256e-06


DD  step 87099999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       87100000   174200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43102e+03    2.42595e+04    1.67224e+04    1.45072e+03   -4.24403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25702e+03    1.41724e+05    4.71464e+05   -2.76989e+04   -3.52518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98104e+04   -2.86600e+06    5.66122e+05   -2.29988e+06    9.45542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.07705e+02    3.27225e+01    4.53575e-06


DD  step 87104999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.545
           Step           Time
       87105000   174210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50729e+03    2.38683e+04    1.64817e+04    1.40212e+03   -4.17273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27996e+03    1.42291e+05    4.71699e+05   -2.76816e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97738e+04   -2.86884e+06    5.66325e+05   -2.30251e+06    9.45597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.07447e+02   -4.09115e+01    4.39734e-06


DD  step 87109999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       87110000   174220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49768e+03    2.34623e+04    1.64328e+04    1.40906e+03   -4.24015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32549e+03    1.42685e+05    4.69519e+05   -2.76965e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93172e+04   -2.87058e+06    5.65156e+05   -2.30543e+06    9.45670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.07669e+02   -5.61915e+01    4.43073e-06

Writing checkpoint, step 87114600 at Thu Sep 14 11:01:54 2023



DD  step 87114999  vol min/aver 0.695  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       87115000   174230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44547e+03    2.41391e+04    1.66504e+04    1.35678e+03   -4.19948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27656e+03    1.42076e+05    4.70575e+05   -2.77048e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96070e+04   -2.86860e+06    5.64406e+05   -2.30420e+06    9.45736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.07793e+02   -3.54969e+01    4.39268e-06


DD  step 87119999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       87120000   174240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54373e+03    2.41886e+04    1.65371e+04    1.43464e+03   -4.23067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25059e+03    1.41878e+05    4.76927e+05   -2.77646e+04   -3.53703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95306e+04   -2.87273e+06    5.67778e+05   -2.30495e+06    9.45808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11230e+02   -2.08691e+02    1.20886e+02    4.33136e-06


DD  step 87124999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       87125000   174250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44078e+03    2.36775e+04    1.66272e+04    1.40927e+03   -4.26291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24791e+03    1.42078e+05    4.75756e+05   -2.77532e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95269e+04   -2.87259e+06    5.63556e+05   -2.30903e+06    9.45872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08916e+02   -2.08520e+02    6.73837e+01    4.50129e-06


DD  step 87129999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       87130000   174260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47295e+03    2.42655e+04    1.64639e+04    1.48104e+03   -4.13717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31758e+03    1.42085e+05    4.74771e+05   -2.77587e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93932e+04   -2.87058e+06    5.65442e+05   -2.30514e+06    9.45949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.08603e+02    8.64019e+01    4.38670e-06


DD  step 87134999  vol min/aver 0.706  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       87135000   174270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49851e+03    2.39577e+04    1.63823e+04    1.46829e+03   -4.22346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19921e+03    1.41821e+05    4.73462e+05   -2.77105e+04   -3.53368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96181e+04   -2.87321e+06    5.64542e+05   -2.30867e+06    9.46007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.07880e+02    8.95418e+00    4.60596e-06


DD  step 87139999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       87140000   174280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66724e+03    2.38855e+04    1.63784e+04    1.49688e+03   -4.14699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36027e+03    1.41636e+05    4.71726e+05   -2.76984e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92937e+04   -2.87269e+06    5.62971e+05   -2.30972e+06    9.46077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08595e+02   -2.07699e+02   -1.37453e+01    4.50040e-06


DD  step 87144999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       87145000   174290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41918e+03    2.41746e+04    1.63256e+04    1.44249e+03   -4.15154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18608e+03    1.42085e+05    4.71792e+05   -2.77173e+04   -3.52804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96141e+04   -2.86887e+06    5.63807e+05   -2.30506e+06    9.46141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09054e+02   -2.07981e+02   -7.61351e+00    4.34757e-06


DD  step 87149999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       87150000   174300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40021e+03    2.42675e+04    1.65345e+04    1.51008e+03   -4.35569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15937e+03    1.41670e+05    4.73079e+05   -2.76795e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93772e+04   -2.87135e+06    5.64695e+05   -2.30666e+06    9.46211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.07415e+02   -3.05889e+01    4.62632e-06


DD  step 87154999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       87155000   174310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66951e+03    2.42460e+04    1.64924e+04    1.40464e+03   -4.11296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38033e+03    1.41188e+05    4.72387e+05   -2.76740e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94642e+04   -2.86808e+06    5.65612e+05   -2.30246e+06    9.46281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.07332e+02   -5.95920e+00    4.45484e-06


DD  step 87159999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       87160000   174320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68774e+03    2.36212e+04    1.64566e+04    1.51496e+03   -4.27594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31108e+03    1.41796e+05    4.72695e+05   -2.77018e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96176e+04   -2.86796e+06    5.67094e+05   -2.30087e+06    9.46341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10856e+02   -2.07749e+02    1.20572e+01    4.51954e-06


DD  step 87164999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       87165000   174330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32898e+03    2.34589e+04    1.64513e+04    1.39996e+03   -4.16075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28667e+03    1.41781e+05    4.75161e+05   -2.77527e+04   -3.53476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94229e+04   -2.87338e+06    5.64601e+05   -2.30878e+06    9.46409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09489e+02   -2.08513e+02    5.45049e+01    4.45834e-06


DD  step 87169999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       87170000   174340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54135e+03    2.39011e+04    1.65668e+04    1.33235e+03   -4.16985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20745e+03    1.41869e+05    4.72720e+05   -2.76695e+04   -3.52990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93726e+04   -2.87023e+06    5.64215e+05   -2.30602e+06    9.46475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.07266e+02   -5.93616e+01    4.43590e-06


DD  step 87174999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       87175000   174350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29232e+03    2.33669e+04    1.65664e+04    1.52429e+03   -4.24095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32479e+03    1.41718e+05    4.71801e+05   -2.76868e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94314e+04   -2.87262e+06    5.63448e+05   -2.30917e+06    9.46542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08857e+02   -2.07525e+02   -8.17030e+01    4.55930e-06


DD  step 87179999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       87180000   174360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40874e+03    2.37317e+04    1.64750e+04    1.43062e+03   -4.21962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45181e+03    1.41481e+05    4.74673e+05   -2.77490e+04   -3.53417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93751e+04   -2.87312e+06    5.65241e+05   -2.30787e+06    9.46612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.08457e+02    5.79756e+01    4.52902e-06


DD  step 87184999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       87185000   174370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78510e+03    2.37762e+04    1.66000e+04    1.50205e+03   -4.13172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16058e+03    1.41913e+05    4.71023e+05   -2.77083e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96492e+04   -2.86832e+06    5.67659e+05   -2.30066e+06    9.46679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11165e+02   -2.07847e+02   -3.84901e+01    4.52200e-06


DD  step 87189999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       87190000   174380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87088e+03    2.36647e+04    1.66493e+04    1.38998e+03   -4.31822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19671e+03    1.41699e+05    4.69539e+05   -2.76888e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93458e+04   -2.87125e+06    5.64736e+05   -2.30652e+06    9.46742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.07555e+02   -9.85363e+01    4.57866e-06


DD  step 87194999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       87195000   174390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57533e+03    2.40752e+04    1.66503e+04    1.45543e+03   -4.33361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27563e+03    1.41886e+05    4.73347e+05   -2.76818e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95025e+04   -2.86795e+06    5.65899e+05   -2.30205e+06    9.46811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.07450e+02    2.70043e+01    4.55602e-06


DD  step 87199999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       87200000   174400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44712e+03    2.45678e+04    1.66065e+04    1.40935e+03   -4.31555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25061e+03    1.41679e+05    4.70311e+05   -2.77065e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95258e+04   -2.86920e+06    5.67773e+05   -2.30142e+06    9.46874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11228e+02   -2.07820e+02   -8.84645e+01    4.58742e-06


DD  step 87204999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       87205000   174410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60983e+03    2.38512e+04    1.64416e+04    1.39942e+03   -4.38720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29393e+03    1.41557e+05    4.74054e+05   -2.77352e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95953e+04   -2.87311e+06    5.64200e+05   -2.30891e+06    9.46946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.08250e+02    1.15759e+01    4.50047e-06


DD  step 87209999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       87210000   174420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66129e+03    2.39007e+04    1.64776e+04    1.35027e+03   -4.12100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30340e+03    1.41771e+05    4.74162e+05   -2.77212e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95252e+04   -2.87114e+06    5.67317e+05   -2.30382e+06    9.47000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.08040e+02    2.20209e+01    4.65775e-06


DD  step 87214999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       87215000   174430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48118e+03    2.34775e+04    1.64211e+04    1.39909e+03   -4.39160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27920e+03    1.42154e+05    4.73611e+05   -2.77279e+04   -3.53410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96129e+04   -2.87379e+06    5.64264e+05   -2.30952e+06    9.47071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.08141e+02   -3.52508e+01    4.49311e-06


DD  step 87219999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       87220000   174440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38829e+03    2.40462e+04    1.64952e+04    1.37690e+03   -4.36142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40124e+03    1.42074e+05    4.70174e+05   -2.76817e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94536e+04   -2.87118e+06    5.65616e+05   -2.30556e+06    9.47137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.07448e+02   -1.80734e+01    4.52011e-06


DD  step 87224999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       87225000   174450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67911e+03    2.41320e+04    1.66333e+04    1.42798e+03   -4.26174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33016e+03    1.42015e+05    4.73323e+05   -2.77455e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93650e+04   -2.87090e+06    5.66264e+05   -2.30463e+06    9.47205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.08404e+02    6.47775e+01    4.56682e-06


DD  step 87229999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.553
           Step           Time
       87230000   174460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49041e+03    2.38609e+04    1.66347e+04    1.47807e+03   -4.34138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22929e+03    1.41525e+05    4.73040e+05   -2.76824e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93943e+04   -2.87155e+06    5.67128e+05   -2.30443e+06    9.47268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10874e+02   -2.07459e+02   -6.45755e+00    4.57769e-06


DD  step 87234999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       87235000   174470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64984e+03    2.41072e+04    1.66087e+04    1.38664e+03   -4.17904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04888e+03    1.41431e+05    4.73763e+05   -2.77222e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87232e+06    5.65140e+05   -2.30718e+06    9.47340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.08055e+02   -7.08093e+00    4.53040e-06


DD  step 87239999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       87240000   174480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40117e+03    2.36822e+04    1.65619e+04    1.43693e+03   -4.41124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26949e+03    1.42160e+05    4.67872e+05   -2.76931e+04   -3.52277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97114e+04   -2.86778e+06    5.65102e+05   -2.30268e+06    9.47402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.07619e+02   -1.50123e+02    4.61454e-06

Writing checkpoint, step 87244850 at Thu Sep 14 11:16:54 2023



DD  step 87244999  vol min/aver 0.695  load imb.: force  3.7%  pme mesh/force 0.573
           Step           Time
       87245000   174490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34190e+03    2.43663e+04    1.66032e+04    1.47049e+03   -4.29187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29857e+03    1.40987e+05    4.72284e+05   -2.77337e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94716e+04   -2.87189e+06    5.65405e+05   -2.30648e+06    9.47471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.08228e+02   -9.82898e+00    4.55467e-06


DD  step 87249999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       87250000   174500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74008e+03    2.42862e+04    1.64558e+04    1.39520e+03   -4.17072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29793e+03    1.41791e+05    4.73602e+05   -2.77492e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95781e+04   -2.86998e+06    5.66736e+05   -2.30324e+06    9.47543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.08459e+02    2.70636e+01    4.55735e-06


DD  step 87254999  vol min/aver 0.672  load imb.: force  1.9%  pme mesh/force 0.552
           Step           Time
       87255000   174510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31315e+03    2.38104e+04    1.64533e+04    1.47342e+03   -4.26202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35776e+03    1.41965e+05    4.74205e+05   -2.77553e+04   -3.53642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93376e+04   -2.87552e+06    5.66484e+05   -2.30904e+06    9.47606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.08551e+02    3.02782e+01    4.60894e-06


DD  step 87259999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       87260000   174520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39992e+03    2.35891e+04    1.64624e+04    1.37207e+03   -4.16518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31274e+03    1.41527e+05    4.73316e+05   -2.77221e+04   -3.53491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94736e+04   -2.87535e+06    5.66512e+05   -2.30883e+06    9.47668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.08053e+02    2.14508e-01    4.42271e-06


DD  step 87264999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       87265000   174530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28343e+03    2.40074e+04    1.65171e+04    1.47130e+03   -4.34741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31607e+03    1.41698e+05    4.73347e+05   -2.77144e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94367e+04   -2.87065e+06    5.64913e+05   -2.30574e+06    9.47740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.07938e+02    2.77030e+01    4.37817e-06


DD  step 87269999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       87270000   174540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44548e+03    2.40199e+04    1.65157e+04    1.52744e+03   -4.35368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22865e+03    1.41929e+05    4.73004e+05   -2.76902e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95553e+04   -2.86713e+06    5.66517e+05   -2.30061e+06    9.47803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.07576e+02    8.75458e+01    4.53646e-06


DD  step 87274999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       87275000   174550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59436e+03    2.40151e+04    1.64895e+04    1.52864e+03   -4.21650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37276e+03    1.41571e+05    4.73409e+05   -2.76746e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92780e+04   -2.87129e+06    5.66424e+05   -2.30486e+06    9.47878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.07342e+02   -2.26789e+01    4.63461e-06


DD  step 87279999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       87280000   174560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27955e+03    2.37656e+04    1.64799e+04    1.45609e+03   -4.23369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23416e+03    1.41325e+05    4.72155e+05   -2.76727e+04   -3.53143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94528e+04   -2.87319e+06    5.65231e+05   -2.30796e+06    9.47945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.07314e+02   -5.03959e+01    4.61611e-06


DD  step 87284999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       87285000   174570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64092e+03    2.35289e+04    1.64588e+04    1.51913e+03   -4.21197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28008e+03    1.42092e+05    4.74535e+05   -2.76686e+04   -3.53373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95773e+04   -2.87198e+06    5.64126e+05   -2.30785e+06    9.48013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09229e+02   -2.07252e+02   -1.12047e+01    4.66977e-06


DD  step 87289999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       87290000   174580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51455e+03    2.43756e+04    1.66827e+04    1.45226e+03   -4.39479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32662e+03    1.41382e+05    4.73845e+05   -2.77943e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95096e+04   -2.87138e+06    5.63754e+05   -2.30762e+06    9.48083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09025e+02   -2.09136e+02    5.97971e+01    4.51685e-06


DD  step 87294999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       87295000   174590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41336e+03    2.43069e+04    1.65444e+04    1.38912e+03   -4.24542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31125e+03    1.41320e+05    4.72793e+05   -2.77319e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92140e+04   -2.87163e+06    5.67282e+05   -2.30434e+06    9.48149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10958e+02   -2.08200e+02    2.27091e+01    4.50164e-06


DD  step 87299999  vol min/aver 0.690  load imb.: force  1.9%  pme mesh/force 0.560
           Step           Time
       87300000   174600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41384e+03    2.37614e+04    1.65035e+04    1.49880e+03   -4.32020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17190e+03    1.41529e+05    4.73759e+05   -2.77558e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96284e+04   -2.87177e+06    5.65044e+05   -2.30673e+06    9.48209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.08559e+02    3.45874e+01    4.64398e-06


DD  step 87304999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       87305000   174610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43544e+03    2.37054e+04    1.63968e+04    1.32488e+03   -4.18700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24769e+03    1.41379e+05    4.68019e+05   -2.77413e+04   -3.52468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94007e+04   -2.87070e+06    5.67336e+05   -2.30337e+06    9.48274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10988e+02   -2.08341e+02   -6.62862e+01    4.61723e-06


DD  step 87309999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       87310000   174620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41710e+03    2.42662e+04    1.65510e+04    1.43884e+03   -4.40141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24353e+03    1.41296e+05    4.73168e+05   -2.77864e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94545e+04   -2.87180e+06    5.67308e+05   -2.30449e+06    9.48349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10973e+02   -2.09018e+02    6.60251e+01    4.58212e-06


DD  step 87314999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       87315000   174630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62599e+03    2.43277e+04    1.66611e+04    1.38570e+03   -4.39282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18079e+03    1.41410e+05    4.73996e+05   -2.77373e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97117e+04   -2.87334e+06    5.66822e+05   -2.30652e+06    9.48416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.08281e+02    2.69853e+01    4.44116e-06


DD  step 87319999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       87320000   174640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52657e+03    2.40794e+04    1.66744e+04    1.39788e+03   -4.36676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23395e+03    1.41459e+05    4.73743e+05   -2.77398e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94218e+04   -2.87150e+06    5.64978e+05   -2.30652e+06    9.48482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.08319e+02    6.34630e+01    4.55611e-06


DD  step 87324999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       87325000   174650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44126e+03    2.43964e+04    1.65732e+04    1.45733e+03   -4.37532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37886e+03    1.41562e+05    4.72390e+05   -2.77385e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94243e+04   -2.87000e+06    5.64522e+05   -2.30548e+06    9.48555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.08299e+02   -2.54082e+00    4.46486e-06


DD  step 87329999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       87330000   174660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62922e+03    2.38041e+04    1.64177e+04    1.47034e+03   -4.26224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20883e+03    1.41804e+05    4.72077e+05   -2.76655e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96538e+04   -2.86909e+06    5.65703e+05   -2.30339e+06    9.48614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.07206e+02   -4.77670e+01    4.45219e-06


DD  step 87334999  vol min/aver 0.687  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       87335000   174670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46615e+03    2.47009e+04    1.65945e+04    1.42825e+03   -4.35624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28901e+03    1.41377e+05    4.71233e+05   -2.76961e+04   -3.52566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96510e+04   -2.86698e+06    5.65901e+05   -2.30107e+06    9.48688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.07663e+02   -1.19626e+01    4.56368e-06


DD  step 87339999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       87340000   174680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30439e+03    2.38983e+04    1.63930e+04    1.37570e+03   -4.35230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29300e+03    1.41397e+05    4.75274e+05   -2.76917e+04   -3.53592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93404e+04   -2.87469e+06    5.63960e+05   -2.31073e+06    9.48750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.07598e+02    1.67639e+01    4.47498e-06


DD  step 87344999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       87345000   174690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42696e+03    2.37422e+04    1.64230e+04    1.43451e+03   -4.28442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28956e+03    1.41661e+05    4.74294e+05   -2.77102e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94681e+04   -2.87014e+06    5.66230e+05   -2.30391e+06    9.48811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.07875e+02    6.37481e+01    4.53900e-06


DD  step 87349999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       87350000   174700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60690e+03    2.36171e+04    1.66514e+04    1.40012e+03   -4.40445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40621e+03    1.41552e+05    4.74718e+05   -2.78028e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.87109e+06    5.65993e+05   -2.30510e+06    9.48878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.09266e+02    1.33091e+02    4.53494e-06


DD  step 87354999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       87355000   174710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32272e+03    2.43547e+04    1.65044e+04    1.30754e+03   -4.31504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28419e+03    1.41586e+05    4.74362e+05   -2.77267e+04   -3.53257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93318e+04   -2.87155e+06    5.67365e+05   -2.30419e+06    9.48942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11004e+02   -2.08122e+02    9.12280e+01    4.59388e-06


DD  step 87359999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       87360000   174720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56062e+03    2.35032e+04    1.64048e+04    1.39423e+03   -4.30371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34916e+03    1.41615e+05    4.70393e+05   -2.76774e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94232e+04   -2.87112e+06    5.63149e+05   -2.30797e+06    9.49016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08693e+02   -2.07384e+02   -9.22188e+01    4.56369e-06


DD  step 87364999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       87365000   174730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47270e+03    2.42162e+04    1.64817e+04    1.39135e+03   -4.32188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32728e+03    1.41197e+05    4.70653e+05   -2.77151e+04   -3.52656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93426e+04   -2.86952e+06    5.65155e+05   -2.30436e+06    9.49079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.07949e+02   -3.36250e+01    4.57269e-06


DD  step 87369999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       87370000   174740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28912e+03    2.41882e+04    1.64413e+04    1.30160e+03   -4.25179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29337e+03    1.41164e+05    4.71069e+05   -2.77067e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93384e+04   -2.86882e+06    5.65526e+05   -2.30330e+06    9.49145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.07823e+02   -1.72055e+01    4.58404e-06


DD  step 87374999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       87375000   174750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52749e+03    2.42015e+04    1.65655e+04    1.39289e+03   -4.30907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41377e+03    1.41322e+05    4.73236e+05   -2.77464e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94034e+04   -2.87201e+06    5.66884e+05   -2.30513e+06    9.49213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10741e+02   -2.08417e+02    8.58753e+01    4.55401e-06

Writing checkpoint, step 87375050 at Thu Sep 14 11:31:54 2023



DD  step 87379999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       87380000   174760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36812e+03    2.38491e+04    1.66224e+04    1.50220e+03   -4.27977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29282e+03    1.41501e+05    4.75894e+05   -2.77182e+04   -3.53457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94437e+04   -2.87210e+06    5.64910e+05   -2.30719e+06    9.49277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.07994e+02    6.31642e+01    4.55844e-06


DD  step 87384999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       87385000   174770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41435e+03    2.40493e+04    1.65103e+04    1.43079e+03   -4.31319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35060e+03    1.42202e+05    4.72025e+05   -2.77404e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95796e+04   -2.86743e+06    5.66989e+05   -2.30044e+06    9.49347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10798e+02   -2.08328e+02    4.52032e+01    4.55079e-06


DD  step 87389999  vol min/aver 0.692  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       87390000   174780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57404e+03    2.40318e+04    1.65635e+04    1.44320e+03   -4.31942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30984e+03    1.42046e+05    4.72407e+05   -2.77034e+04   -3.52594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93147e+04   -2.86627e+06    5.66197e+05   -2.30008e+06    9.49417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.07774e+02    5.52204e+01    4.55725e-06


DD  step 87394999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       87395000   174790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39837e+03    2.38612e+04    1.67348e+04    1.45956e+03   -4.25506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27650e+03    1.41594e+05    4.75375e+05   -2.76745e+04   -3.53449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93373e+04   -2.87238e+06    5.65326e+05   -2.30705e+06    9.49483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.07340e+02    4.88000e+01    4.58367e-06


DD  step 87399999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       87400000   174800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33501e+03    2.37760e+04    1.65022e+04    1.42462e+03   -4.33815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18410e+03    1.42153e+05    4.72999e+05   -2.76829e+04   -3.53175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94755e+04   -2.87192e+06    5.65702e+05   -2.30622e+06    9.49546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07466e+02    2.10656e+01    4.52163e-06


DD  step 87404999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       87405000   174810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46055e+03    2.38251e+04    1.64664e+04    1.32908e+03   -4.16627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35264e+03    1.41280e+05    4.71886e+05   -2.76787e+04   -3.52607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95951e+04   -2.86772e+06    5.65874e+05   -2.30184e+06    9.49614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.07403e+02    1.60772e+01    4.58378e-06


DD  step 87409999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       87410000   174820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71446e+03    2.40270e+04    1.64859e+04    1.50526e+03   -4.25300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37748e+03    1.41628e+05    4.76688e+05   -2.76920e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96714e+04   -2.86867e+06    5.66471e+05   -2.30220e+06    9.49683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.07602e+02    1.43022e+02    4.46772e-06


DD  step 87414999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       87415000   174830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56221e+03    2.38836e+04    1.63744e+04    1.44969e+03   -4.21444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21525e+03    1.41233e+05    4.72641e+05   -2.77079e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.87054e+06    5.64235e+05   -2.30631e+06    9.49751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09288e+02   -2.07840e+02   -2.97515e+01    4.51940e-06


DD  step 87419999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       87420000   174840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53901e+03    2.46005e+04    1.64397e+04    1.47047e+03   -4.27955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12867e+03    1.40733e+05    4.74967e+05   -2.76951e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93920e+04   -2.86956e+06    5.67795e+05   -2.30177e+06    9.49816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11240e+02   -2.07649e+02    5.70537e+01    4.64128e-06


DD  step 87424999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       87425000   174850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54802e+03    2.42062e+04    1.64042e+04    1.37339e+03   -4.22858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32834e+03    1.41410e+05    4.73796e+05   -2.77713e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94848e+04   -2.87110e+06    5.65923e+05   -2.30518e+06    9.49883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.08791e+02    6.27617e+01    4.54367e-06


DD  step 87429999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       87430000   174860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51743e+03    2.39961e+04    1.64852e+04    1.44167e+03   -4.14694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20761e+03    1.40861e+05    4.74115e+05   -2.77487e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95130e+04   -2.87295e+06    5.65374e+05   -2.30757e+06    9.49951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.08453e+02   -2.53925e+01    4.59612e-06


DD  step 87434999  vol min/aver 0.702  load imb.: force  1.8%  pme mesh/force 0.565
           Step           Time
       87435000   174870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78067e+03    2.38296e+04    1.63454e+04    1.34194e+03   -4.22240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20519e+03    1.41392e+05    4.73704e+05   -2.77350e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94043e+04   -2.87061e+06    5.66703e+05   -2.30391e+06    9.50018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08247e+02   -9.18631e+00    4.43725e-06


DD  step 87439999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       87440000   174880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63505e+03    2.36169e+04    1.64337e+04    1.42975e+03   -4.21111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30027e+03    1.41269e+05    4.77059e+05   -2.77120e+04   -3.53427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92241e+04   -2.87122e+06    5.65184e+05   -2.30604e+06    9.50082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.07902e+02    1.34034e+02    4.46948e-06


DD  step 87444999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       87445000   174890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43181e+03    2.39386e+04    1.64055e+04    1.48418e+03   -4.17382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29941e+03    1.41658e+05    4.71896e+05   -2.76534e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95617e+04   -2.87025e+06    5.64277e+05   -2.30598e+06    9.50153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.07025e+02   -1.06122e+01    4.44002e-06


DD  step 87449999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       87450000   174900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50044e+03    2.38894e+04    1.65800e+04    1.40521e+03   -4.22403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43792e+03    1.41432e+05    4.75564e+05   -2.76726e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93715e+04   -2.87142e+06    5.65696e+05   -2.30573e+06    9.50218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07313e+02    6.61432e+01    4.61461e-06


DD  step 87454999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       87455000   174910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73860e+03    2.36246e+04    1.63930e+04    1.33884e+03   -4.24665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23525e+03    1.40888e+05    4.74792e+05   -2.77129e+04   -3.53270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92200e+04   -2.87243e+06    5.65088e+05   -2.30734e+06    9.50283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.07915e+02    1.66323e+01    4.57742e-06


DD  step 87459999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.552
           Step           Time
       87460000   174920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62501e+03    2.41677e+04    1.65356e+04    1.44779e+03   -4.22814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30706e+03    1.41380e+05    4.71206e+05   -2.77127e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93444e+04   -2.87043e+06    5.67248e+05   -2.30318e+06    9.50352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10940e+02   -2.07913e+02   -8.24220e+00    4.66158e-06


DD  step 87464999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.557
           Step           Time
       87465000   174930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48617e+03    2.41254e+04    1.65422e+04    1.42319e+03   -4.14356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36554e+03    1.41733e+05    4.72295e+05   -2.77016e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94463e+04   -2.86967e+06    5.65118e+05   -2.30456e+06    9.50420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07746e+02    1.46960e+01    4.57984e-06


DD  step 87469999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       87470000   174940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53349e+03    2.37477e+04    1.65584e+04    1.38336e+03   -4.31155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34291e+03    1.40826e+05    4.75095e+05   -2.77193e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93983e+04   -2.87047e+06    5.66122e+05   -2.30434e+06    9.50485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.08011e+02    4.91727e+01    4.73756e-06


DD  step 87474999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       87475000   174950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27987e+03    2.40005e+04    1.66994e+04    1.45383e+03   -4.24469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24779e+03    1.40981e+05    4.69213e+05   -2.77191e+04   -3.52669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96260e+04   -2.87116e+06    5.66405e+05   -2.30475e+06    9.50552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.08008e+02   -6.61339e+01    4.49934e-06


DD  step 87479999  vol min/aver 0.686  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       87480000   174960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81007e+03    2.42573e+04    1.65922e+04    1.30704e+03   -4.20127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25630e+03    1.41220e+05    4.72577e+05   -2.76971e+04   -3.52767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93917e+04   -2.86816e+06    5.65467e+05   -2.30269e+06    9.50622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.07678e+02    2.30220e+01    4.63010e-06


DD  step 87484999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       87485000   174970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51953e+03    2.41444e+04    1.63771e+04    1.48875e+03   -4.25169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16071e+03    1.40983e+05    4.73459e+05   -2.77348e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93268e+04   -2.87027e+06    5.65529e+05   -2.30474e+06    9.50684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.08244e+02    3.50358e+01    4.61755e-06


DD  step 87489999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       87490000   174980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34682e+03    2.44832e+04    1.65977e+04    1.48626e+03   -4.36164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25743e+03    1.41260e+05    4.73372e+05   -2.77255e+04   -3.52919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95560e+04   -2.86891e+06    5.66175e+05   -2.30274e+06    9.50754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.08105e+02    2.83258e+01    4.61260e-06


DD  step 87494999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       87495000   174990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67704e+03    2.41003e+04    1.65052e+04    1.30104e+03   -4.36295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35415e+03    1.41136e+05    4.74086e+05   -2.77462e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94440e+04   -2.86881e+06    5.66525e+05   -2.30229e+06    9.50821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.08414e+02    8.70242e+01    4.49078e-06


DD  step 87499999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       87500000   175000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30126e+03    2.38095e+04    1.66459e+04    1.41767e+03   -4.40135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18483e+03    1.41063e+05    4.76202e+05   -2.77169e+04   -3.53768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94579e+04   -2.87572e+06    5.63702e+05   -2.31202e+06    9.50884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08996e+02   -2.07976e+02    9.63734e+00    4.62327e-06


DD  step 87504999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       87505000   175010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43566e+03    2.38480e+04    1.66130e+04    1.49805e+03   -4.21384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12465e+03    1.41125e+05    4.74578e+05   -2.77754e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95531e+04   -2.87239e+06    5.65412e+05   -2.30698e+06    9.50954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.08853e+02    7.59299e+01    4.52895e-06

Writing checkpoint, step 87505300 at Thu Sep 14 11:46:54 2023



DD  step 87509999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       87510000   175020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27038e+03    2.42486e+04    1.65813e+04    1.48023e+03   -4.32650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34012e+03    1.41129e+05    4.73737e+05   -2.77080e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94775e+04   -2.87075e+06    5.64928e+05   -2.30582e+06    9.51018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.07842e+02    5.38246e+01    4.59879e-06


DD  step 87514999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       87515000   175030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58107e+03    2.42649e+04    1.65248e+04    1.33348e+03   -4.21520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25245e+03    1.41204e+05    4.74588e+05   -2.76734e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95439e+04   -2.86962e+06    5.64742e+05   -2.30487e+06    9.51088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.07323e+02    6.14638e+01    4.57814e-06


DD  step 87519999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       87520000   175040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62238e+03    2.36432e+04    1.63848e+04    1.43932e+03   -4.24706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31368e+03    1.41564e+05    4.73064e+05   -2.76819e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94323e+04   -2.86940e+06    5.64755e+05   -2.30464e+06    9.51154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.07451e+02    1.37694e+00    4.63586e-06


DD  step 87524999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       87525000   175050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73278e+03    2.43290e+04    1.66111e+04    1.42190e+03   -4.22931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38422e+03    1.40992e+05    4.71876e+05   -2.76688e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94384e+04   -2.86852e+06    5.66237e+05   -2.30228e+06    9.51224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.07255e+02   -1.73250e+01    4.54946e-06


DD  step 87529999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       87530000   175060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30448e+03    2.42366e+04    1.64326e+04    1.44009e+03   -4.23658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43572e+03    1.41308e+05    4.74041e+05   -2.77111e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91921e+04   -2.86874e+06    5.67519e+05   -2.30122e+06    9.51287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.07888e+02    8.68318e+01    4.69058e-06


DD  step 87534999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       87535000   175070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75636e+03    2.31767e+04    1.65758e+04    1.42320e+03   -4.27869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38949e+03    1.41899e+05    4.76395e+05   -2.76864e+04   -3.53443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96412e+04   -2.87113e+06    5.67066e+05   -2.30407e+06    9.51353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10840e+02   -2.07518e+02    6.19796e+01    4.59985e-06


DD  step 87539999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       87540000   175080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61913e+03    2.39487e+04    1.63425e+04    1.50324e+03   -4.17002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25910e+03    1.40831e+05    4.71622e+05   -2.77146e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94110e+04   -2.87086e+06    5.65457e+05   -2.30541e+06    9.51416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.07940e+02   -4.02465e+01    4.60771e-06


DD  step 87544999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       87545000   175090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41332e+03    2.38471e+04    1.66576e+04    1.39308e+03   -4.29090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42678e+03    1.40641e+05    4.73355e+05   -2.77316e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94455e+04   -2.87327e+06    5.63675e+05   -2.30960e+06    9.51483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.08196e+02    4.01045e+00    4.50228e-06


DD  step 87549999  vol min/aver 0.684  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       87550000   175100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28551e+03    2.41313e+04    1.64033e+04    1.40486e+03   -4.09947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32795e+03    1.40984e+05    4.70962e+05   -2.77165e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95377e+04   -2.86816e+06    5.63733e+05   -2.30442e+06    9.51549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09013e+02   -2.07969e+02   -8.27783e+00    4.51523e-06


DD  step 87554999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       87555000   175110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69033e+03    2.37797e+04    1.62966e+04    1.44536e+03   -4.22882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29610e+03    1.41139e+05    4.70448e+05   -2.77409e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95430e+04   -2.87245e+06    5.64413e+05   -2.30804e+06    9.51616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.08335e+02   -7.95404e+01    4.58103e-06


DD  step 87559999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       87560000   175120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44128e+03    2.36822e+04    1.65050e+04    1.37006e+03   -4.26292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39648e+03    1.41445e+05    4.71411e+05   -2.76861e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95102e+04   -2.87228e+06    5.65498e+05   -2.30678e+06    9.51678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.07513e+02   -5.46941e+00    4.49595e-06


DD  step 87564999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       87565000   175130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22353e+03    2.36668e+04    1.63709e+04    1.38567e+03   -4.08783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41428e+03    1.41235e+05    4.73409e+05   -2.77227e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93013e+04   -2.87427e+06    5.64362e+05   -2.30991e+06    9.51740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.08063e+02    6.66882e+01    4.45374e-06


DD  step 87569999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       87570000   175140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42803e+03    2.39943e+04    1.65522e+04    1.39320e+03   -4.22469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32113e+03    1.41325e+05    4.70995e+05   -2.77049e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94925e+04   -2.86956e+06    5.65859e+05   -2.30371e+06    9.51815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.07795e+02   -4.79309e+01    4.58503e-06


DD  step 87574999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       87575000   175150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49141e+03    2.39669e+04    1.64075e+04    1.45628e+03   -4.18636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28472e+03    1.40839e+05    4.71811e+05   -2.77326e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94193e+04   -2.87218e+06    5.61268e+05   -2.31091e+06    9.51885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07662e+02   -2.08212e+02   -4.92107e+01    4.62950e-06


DD  step 87579999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       87580000   175160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83032e+03    2.35228e+04    1.66080e+04    1.34190e+03   -4.25815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30082e+03    1.41777e+05    4.69744e+05   -2.76669e+04   -3.52573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92939e+04   -2.86924e+06    5.63291e+05   -2.30595e+06    9.51948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08771e+02   -2.07226e+02   -1.07969e+02    4.60450e-06


DD  step 87584999  vol min/aver 0.706  load imb.: force  3.8%  pme mesh/force 0.568
           Step           Time
       87585000   175170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46302e+03    2.36074e+04    1.65543e+04    1.34432e+03   -4.33365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19911e+03    1.41701e+05    4.71600e+05   -2.77324e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93716e+04   -2.87333e+06    5.66093e+05   -2.30724e+06    9.52014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.08208e+02   -5.51896e+01    4.56824e-06


DD  step 87589999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       87590000   175180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60240e+03    2.38833e+04    1.65062e+04    1.40378e+03   -4.18932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16751e+03    1.41702e+05    4.71736e+05   -2.76986e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94356e+04   -2.87186e+06    5.65611e+05   -2.30625e+06    9.52082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.07702e+02   -8.43589e+01    4.64768e-06


DD  step 87594999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       87595000   175190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55503e+03    2.40540e+04    1.63847e+04    1.36063e+03   -4.06173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28393e+03    1.40903e+05    4.74013e+05   -2.77007e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93831e+04   -2.87091e+06    5.63174e+05   -2.30773e+06    9.52151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08707e+02   -2.07732e+02    6.05636e+01    4.43896e-06


DD  step 87599999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       87600000   175200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45395e+03    2.41957e+04    1.67146e+04    1.39698e+03   -4.23759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26089e+03    1.41261e+05    4.72766e+05   -2.77364e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93750e+04   -2.87034e+06    5.68155e+05   -2.30218e+06    9.52211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11437e+02   -2.08268e+02    2.37125e+00    4.61900e-06


DD  step 87604999  vol min/aver 0.685  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       87605000   175210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64468e+03    2.35771e+04    1.65454e+04    1.40458e+03   -4.20372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26822e+03    1.41229e+05    4.73900e+05   -2.77355e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94054e+04   -2.87305e+06    5.67120e+05   -2.30593e+06    9.52279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.08254e+02    4.10291e+01    4.55125e-06


DD  step 87609999  vol min/aver 0.680  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       87610000   175220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58208e+03    2.36984e+04    1.66362e+04    1.48711e+03   -4.25210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26135e+03    1.41039e+05    4.72373e+05   -2.77011e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95178e+04   -2.87162e+06    5.62816e+05   -2.30881e+06    9.52352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08510e+02   -2.07739e+02   -4.95730e+01    4.42756e-06


DD  step 87614999  vol min/aver 0.683  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       87615000   175230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33032e+03    2.38809e+04    1.64709e+04    1.44868e+03   -4.33119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39103e+03    1.40793e+05    4.74808e+05   -2.77148e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96013e+04   -2.87221e+06    5.64330e+05   -2.30788e+06    9.52415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.07943e+02    5.02404e+01    4.69834e-06


DD  step 87619999  vol min/aver 0.704  load imb.: force  1.7%  pme mesh/force 0.553
           Step           Time
       87620000   175240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73473e+03    2.39806e+04    1.65719e+04    1.51240e+03   -4.27201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20917e+03    1.41137e+05    4.69756e+05   -2.77237e+04   -3.52439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96478e+04   -2.86783e+06    5.66712e+05   -2.30112e+06    9.52482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.08078e+02   -2.04690e+01    4.64774e-06


DD  step 87624999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       87625000   175250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69148e+03    2.37295e+04    1.65251e+04    1.35943e+03   -4.30841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37953e+03    1.40697e+05    4.71629e+05   -2.76879e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94128e+04   -2.87072e+06    5.64773e+05   -2.30595e+06    9.52547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.07542e+02   -2.15413e+01    4.50921e-06


DD  step 87629999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       87630000   175260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54046e+03    2.37578e+04    1.66472e+04    1.47835e+03   -4.20976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19913e+03    1.41016e+05    4.67499e+05   -2.77121e+04   -3.52151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96858e+04   -2.86760e+06    5.65935e+05   -2.30167e+06    9.52610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.07904e+02   -1.20560e+02    4.53501e-06


DD  step 87634999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       87635000   175270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68280e+03    2.38290e+04    1.64211e+04    1.48792e+03   -4.18747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31274e+03    1.40980e+05    4.72114e+05   -2.77450e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95452e+04   -2.87003e+06    5.64956e+05   -2.30507e+06    9.52689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.08397e+02    1.15768e+01    4.51704e-06

Writing checkpoint, step 87635450 at Thu Sep 14 12:01:54 2023



DD  step 87639999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       87640000   175280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58991e+03    2.35243e+04    1.64794e+04    1.47507e+03   -4.24993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13608e+03    1.41317e+05    4.69558e+05   -2.77346e+04   -3.52711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95253e+04   -2.87148e+06    5.62279e+05   -2.30921e+06    9.52757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08216e+02   -2.08240e+02   -1.10691e+02    4.47641e-06


DD  step 87644999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       87645000   175290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36094e+03    2.41256e+04    1.65581e+04    1.44828e+03   -4.20981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33614e+03    1.40928e+05    4.77061e+05   -2.77864e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95884e+04   -2.86896e+06    5.65990e+05   -2.30297e+06    9.52821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.09018e+02    1.75472e+02    4.57795e-06


DD  step 87649999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       87650000   175300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62909e+03    2.45296e+04    1.64791e+04    1.40010e+03   -4.31814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17209e+03    1.40545e+05    4.68798e+05   -2.76792e+04   -3.52134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94936e+04   -2.86629e+06    5.68182e+05   -2.29810e+06    9.52888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11452e+02   -2.07411e+02   -7.02076e+01    4.54326e-06


DD  step 87654999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       87655000   175310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53656e+03    2.41170e+04    1.65707e+04    1.47471e+03   -4.23107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29239e+03    1.40489e+05    4.74080e+05   -2.76911e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95183e+04   -2.87240e+06    5.66678e+05   -2.30572e+06    9.52959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10628e+02   -2.07590e+02   -2.52795e+00    4.54509e-06


DD  step 87659999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       87660000   175320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61480e+03    2.37968e+04    1.65593e+04    1.42137e+03   -4.22467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20445e+03    1.41151e+05    4.73475e+05   -2.77137e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95566e+04   -2.86904e+06    5.66804e+05   -2.30224e+06    9.53022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.07928e+02    2.53435e+01    4.52221e-06


DD  step 87664999  vol min/aver 0.683  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       87665000   175330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53352e+03    2.40502e+04    1.66995e+04    1.47592e+03   -4.30370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17983e+03    1.41598e+05    4.71043e+05   -2.77085e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93781e+04   -2.87142e+06    5.66174e+05   -2.30525e+06    9.53092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.07850e+02   -3.56474e+01    4.40977e-06


DD  step 87669999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       87670000   175340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64470e+03    2.41525e+04    1.66817e+04    1.43726e+03   -4.27476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18995e+03    1.40807e+05    4.72171e+05   -2.77190e+04   -3.53007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94147e+04   -2.87157e+06    5.64793e+05   -2.30678e+06    9.53158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.08007e+02   -2.08858e+01    4.45615e-06


DD  step 87674999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       87675000   175350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74680e+03    2.37346e+04    1.64936e+04    1.45555e+03   -4.17792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35201e+03    1.41478e+05    4.72176e+05   -2.76640e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94678e+04   -2.86973e+06    5.66733e+05   -2.30300e+06    9.53223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10657e+02   -2.07184e+02   -3.12663e+01    4.52495e-06


DD  step 87679999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       87680000   175360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58337e+03    2.43433e+04    1.66048e+04    1.46658e+03   -4.24538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29043e+03    1.41254e+05    4.75955e+05   -2.77232e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94509e+04   -2.86778e+06    5.66429e+05   -2.30135e+06    9.53290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.08070e+02    1.50461e+02    4.51899e-06


DD  step 87684999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       87685000   175370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48275e+03    2.41600e+04    1.67146e+04    1.42479e+03   -4.21202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18677e+03    1.41008e+05    4.71849e+05   -2.76687e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94037e+04   -2.87120e+06    5.67208e+05   -2.30399e+06    9.53357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10918e+02   -2.07253e+02   -8.00578e+01    4.68517e-06


DD  step 87689999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       87690000   175380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36146e+03    2.36797e+04    1.65583e+04    1.39300e+03   -4.17725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18997e+03    1.40930e+05    4.71736e+05   -2.77098e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93569e+04   -2.87047e+06    5.65207e+05   -2.30526e+06    9.53425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.07869e+02   -7.93137e+01    4.42507e-06


DD  step 87694999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       87695000   175390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79153e+03    2.35850e+04    1.65668e+04    1.37817e+03   -4.13755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33568e+03    1.40827e+05    4.73961e+05   -2.77113e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95380e+04   -2.87074e+06    5.63274e+05   -2.30746e+06    9.53493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08762e+02   -2.07891e+02   -2.81033e+00    4.53388e-06


DD  step 87699999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       87700000   175400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55326e+03    2.42620e+04    1.65130e+04    1.52209e+03   -4.22461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16170e+03    1.40602e+05    4.69856e+05   -2.77174e+04   -3.52528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96749e+04   -2.86908e+06    5.68764e+05   -2.30031e+06    9.53557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11771e+02   -2.07982e+02   -1.43521e+01    4.50492e-06


DD  step 87704999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       87705000   175410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64739e+03    2.39383e+04    1.65058e+04    1.40210e+03   -4.30546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25038e+03    1.40726e+05    4.70707e+05   -2.77174e+04   -3.52529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98571e+04   -2.86828e+06    5.66763e+05   -2.30152e+06    9.53626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10674e+02   -2.07983e+02   -5.39779e+01    4.47313e-06


DD  step 87709999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       87710000   175420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49697e+03    2.38136e+04    1.67464e+04    1.51293e+03   -4.31815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30445e+03    1.40716e+05    4.72561e+05   -2.77091e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93991e+04   -2.86994e+06    5.66890e+05   -2.30305e+06    9.53689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10744e+02   -2.07858e+02    1.48897e+01    4.55651e-06


DD  step 87714999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       87715000   175430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50079e+03    2.39690e+04    1.67479e+04    1.41139e+03   -4.24355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40461e+03    1.41026e+05    4.71373e+05   -2.76877e+04   -3.52648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94677e+04   -2.86851e+06    5.66273e+05   -2.30224e+06    9.53761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.07538e+02   -2.36468e+01    4.40900e-06


DD  step 87719999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       87720000   175440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52022e+03    2.39513e+04    1.64488e+04    1.38717e+03   -4.24553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22210e+03    1.40618e+05    4.71372e+05   -2.76905e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95235e+04   -2.87004e+06    5.65066e+05   -2.30498e+06    9.53825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09744e+02   -2.07579e+02   -2.22769e+01    4.48552e-06


DD  step 87724999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       87725000   175450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49412e+03    2.35949e+04    1.64663e+04    1.38667e+03   -4.25212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18923e+03    1.40790e+05    4.70740e+05   -2.76978e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96336e+04   -2.87166e+06    5.65802e+05   -2.30586e+06    9.53891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.07690e+02   -9.27111e+01    4.54057e-06


DD  step 87729999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       87730000   175460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60362e+03    2.41027e+04    1.66635e+04    1.50768e+03   -4.16856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14608e+03    1.40275e+05    4.73072e+05   -2.76642e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93207e+04   -2.87292e+06    5.64878e+05   -2.30804e+06    9.53959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.07186e+02   -7.80482e+01    4.51340e-06


DD  step 87734999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       87735000   175470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77227e+03    2.35938e+04    1.66155e+04    1.56014e+03   -4.29045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20149e+03    1.40740e+05    4.77045e+05   -2.77090e+04   -3.53441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93749e+04   -2.87150e+06    5.64667e+05   -2.30684e+06    9.54026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.07857e+02    5.19385e+01    4.51129e-06


DD  step 87739999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       87740000   175480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46125e+03    2.38520e+04    1.66138e+04    1.40049e+03   -4.19618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24994e+03    1.40692e+05    4.70782e+05   -2.77258e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95246e+04   -2.86891e+06    5.64902e+05   -2.30401e+06    9.54091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.08109e+02   -3.67733e+01    4.41273e-06


DD  step 87744999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       87745000   175490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76396e+03    2.38367e+04    1.66227e+04    1.39621e+03   -4.24038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20683e+03    1.40940e+05    4.71994e+05   -2.77025e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95649e+04   -2.87189e+06    5.66751e+05   -2.30513e+06    9.54161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10668e+02   -2.07760e+02   -4.18781e+01    4.55361e-06


DD  step 87749999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       87750000   175500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32058e+03    2.41342e+04    1.64780e+04    1.40660e+03   -4.12900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27944e+03    1.40588e+05    4.72150e+05   -2.77401e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94169e+04   -2.87367e+06    5.66017e+05   -2.30766e+06    9.54223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.08324e+02   -5.13762e+01    4.53608e-06


DD  step 87754999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       87755000   175510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39186e+03    2.41713e+04    1.65996e+04    1.45330e+03   -4.20034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32712e+03    1.40958e+05    4.69706e+05   -2.77223e+04   -3.52459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93708e+04   -2.86854e+06    5.64239e+05   -2.30430e+06    9.54297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09290e+02   -2.08056e+02   -3.94161e+01    4.50340e-06


DD  step 87759999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       87760000   175520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36405e+03    2.38357e+04    1.63946e+04    1.32403e+03   -4.18744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25336e+03    1.41030e+05    4.73049e+05   -2.76893e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94622e+04   -2.87056e+06    5.65005e+05   -2.30556e+06    9.54360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.07563e+02   -1.45652e+01    4.46747e-06


DD  step 87764999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       87765000   175530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65714e+03    2.42119e+04    1.65246e+04    1.42831e+03   -4.10897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26889e+03    1.40410e+05    4.71172e+05   -2.77145e+04   -3.52546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94151e+04   -2.86819e+06    5.66900e+05   -2.30129e+06    9.54432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.07940e+02   -2.31017e+01    4.58666e-06

Writing checkpoint, step 87765750 at Thu Sep 14 12:16:54 2023



DD  step 87769999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       87770000   175540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52264e+03    2.42160e+04    1.64510e+04    1.45349e+03   -4.26588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25483e+03    1.40508e+05    4.72287e+05   -2.77209e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92431e+04   -2.87032e+06    5.63805e+05   -2.30651e+06    9.54499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09053e+02   -2.08036e+02    2.39961e+00    4.54532e-06


DD  step 87774999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       87775000   175550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62503e+03    2.40670e+04    1.64980e+04    1.41210e+03   -4.22179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16700e+03    1.40919e+05    4.72254e+05   -2.76830e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94588e+04   -2.86771e+06    5.65910e+05   -2.30180e+06    9.54564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.07467e+02   -2.73947e+01    4.56738e-06


DD  step 87779999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       87780000   175560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41780e+03    2.40174e+04    1.65571e+04    1.48002e+03   -4.17194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34563e+03    1.41106e+05    4.70584e+05   -2.76434e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95960e+04   -2.86786e+06    5.64460e+05   -2.30340e+06    9.54629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.06875e+02   -2.18898e+01    4.56977e-06


DD  step 87784999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       87785000   175570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63094e+03    2.37661e+04    1.64214e+04    1.42804e+03   -4.23481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26155e+03    1.41429e+05    4.76063e+05   -2.76863e+04   -3.53453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93396e+04   -2.87211e+06    5.65376e+05   -2.30674e+06    9.54694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.07517e+02    7.50652e+01    4.51301e-06


DD  step 87789999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       87790000   175580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38370e+03    2.40887e+04    1.65121e+04    1.54732e+03   -4.12556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31672e+03    1.40974e+05    4.72154e+05   -2.77285e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94095e+04   -2.87158e+06    5.62132e+05   -2.30945e+06    9.54768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08135e+02   -2.08150e+02   -1.55314e+01    4.52472e-06


DD  step 87794999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       87795000   175590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65769e+03    2.35563e+04    1.67277e+04    1.41657e+03   -4.27732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18485e+03    1.41457e+05    4.75792e+05   -2.77550e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94484e+04   -2.87216e+06    5.65588e+05   -2.30657e+06    9.54828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.08547e+02    6.02384e+01    4.68632e-06


DD  step 87799999  vol min/aver 0.707  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       87800000   175600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44667e+03    2.37483e+04    1.66966e+04    1.42937e+03   -4.16100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37678e+03    1.41286e+05    4.73265e+05   -2.77304e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94509e+04   -2.87052e+06    5.66978e+05   -2.30354e+06    9.54894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10792e+02   -2.08177e+02    2.40333e+01    4.49661e-06


DD  step 87804999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       87805000   175610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49609e+03    2.42603e+04    1.65123e+04    1.45941e+03   -4.29663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32313e+03    1.40617e+05    4.75302e+05   -2.77534e+04   -3.53429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92864e+04   -2.87308e+06    5.66861e+05   -2.30622e+06    9.54963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.08523e+02    5.02487e+01    4.57294e-06


DD  step 87809999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       87810000   175620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34282e+03    2.38787e+04    1.65280e+04    1.47993e+03   -4.22591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27064e+03    1.40797e+05    4.72570e+05   -2.77064e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93602e+04   -2.87200e+06    5.66521e+05   -2.30548e+06    9.55025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10541e+02   -2.07818e+02   -8.10891e+01    4.49531e-06


DD  step 87814999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       87815000   175630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47767e+03    2.38787e+04    1.66755e+04    1.52720e+03   -4.28862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27898e+03    1.41016e+05    4.70973e+05   -2.76746e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94148e+04   -2.86851e+06    5.62580e+05   -2.30593e+06    9.55094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08381e+02   -2.07342e+02   -2.92449e+01    4.43591e-06


DD  step 87819999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       87820000   175640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40206e+03    2.37244e+04    1.67456e+04    1.44367e+03   -4.22486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26469e+03    1.41161e+05    4.73203e+05   -2.77209e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94155e+04   -2.87320e+06    5.64276e+05   -2.30892e+06    9.55165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.08036e+02   -2.36839e+01    4.50154e-06


DD  step 87824999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       87825000   175650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36776e+03    2.36276e+04    1.65505e+04    1.43042e+03   -4.19070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35090e+03    1.41426e+05    4.74029e+05   -2.76465e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93931e+04   -2.87106e+06    5.65143e+05   -2.30592e+06    9.55234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.06921e+02    3.42981e+01    4.54368e-06


DD  step 87829999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       87830000   175660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49245e+03    2.39744e+04    1.64669e+04    1.52265e+03   -4.24598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27402e+03    1.41323e+05    4.70797e+05   -2.77375e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92919e+04   -2.86979e+06    5.65519e+05   -2.30428e+06    9.55301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08284e+02   -5.49641e+01    4.40427e-06


DD  step 87834999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       87835000   175670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38029e+03    2.36243e+04    1.66352e+04    1.39474e+03   -4.25292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43751e+03    1.41173e+05    4.75824e+05   -2.77067e+04   -3.53577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94797e+04   -2.87378e+06    5.64767e+05   -2.30902e+06    9.55367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.07822e+02    7.74407e+01    4.49848e-06


DD  step 87839999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       87840000   175680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47457e+03    2.38886e+04    1.63635e+04    1.40580e+03   -4.16150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34521e+03    1.40394e+05    4.73585e+05   -2.77285e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95787e+04   -2.87363e+06    5.64730e+05   -2.30890e+06    9.55435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09560e+02   -2.08149e+02    7.62775e+00    4.50604e-06


DD  step 87844999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       87845000   175690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32417e+03    2.40560e+04    1.64906e+04    1.41402e+03   -4.17706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25009e+03    1.40560e+05    4.73522e+05   -2.76549e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95148e+04   -2.87155e+06    5.63850e+05   -2.30770e+06    9.55502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09078e+02   -2.07047e+02   -4.74381e+01    4.56708e-06


DD  step 87849999  vol min/aver 0.716  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       87850000   175700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39780e+03    2.40495e+04    1.62153e+04    1.44997e+03   -4.19989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42180e+03    1.41119e+05    4.70825e+05   -2.77010e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92946e+04   -2.87011e+06    5.61809e+05   -2.30830e+06    9.55568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07958e+02   -2.07738e+02   -1.58510e+01    4.41499e-06


DD  step 87854999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       87855000   175710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38878e+03    2.40213e+04    1.64197e+04    1.35823e+03   -4.12894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42452e+03    1.41112e+05    4.70558e+05   -2.76772e+04   -3.52561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94990e+04   -2.86864e+06    5.67454e+05   -2.30118e+06    9.55636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.07382e+02   -1.81243e+01    4.46305e-06


DD  step 87859999  vol min/aver 0.700  load imb.: force  4.6%  pme mesh/force 0.575
           Step           Time
       87860000   175720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26071e+03    2.39120e+04    1.65151e+04    1.37273e+03   -4.23975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38910e+03    1.41338e+05    4.73473e+05   -2.77618e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94387e+04   -2.87362e+06    5.64435e+05   -2.30918e+06    9.55706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.08649e+02    7.33686e+01    4.56251e-06


DD  step 87864999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       87865000   175730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39050e+03    2.39252e+04    1.65369e+04    1.39752e+03   -4.14487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33295e+03    1.41222e+05    4.71555e+05   -2.76952e+04   -3.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96882e+04   -2.86736e+06    5.65355e+05   -2.30200e+06    9.55768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.07650e+02    1.67978e+01    4.51750e-06


DD  step 87869999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       87870000   175740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59845e+03    2.42199e+04    1.67198e+04    1.40245e+03   -4.15023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33725e+03    1.41122e+05    4.75821e+05   -2.77001e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94469e+04   -2.86749e+06    5.65692e+05   -2.30180e+06    9.55844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.07724e+02    1.12223e+02    4.57003e-06


DD  step 87874999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       87875000   175750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60977e+03    2.37457e+04    1.65665e+04    1.42410e+03   -4.29842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33715e+03    1.40667e+05    4.74278e+05   -2.77339e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95376e+04   -2.87116e+06    5.66905e+05   -2.30426e+06    9.55908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.08230e+02    5.87910e+01    4.41370e-06


DD  step 87879999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       87880000   175760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77516e+03    2.42764e+04    1.65190e+04    1.40958e+03   -4.32028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14550e+03    1.41136e+05    4.70937e+05   -2.76808e+04   -3.52482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95449e+04   -2.86708e+06    5.66896e+05   -2.30018e+06    9.55970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.07435e+02   -9.95579e+01    4.58129e-06


DD  step 87884999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       87885000   175770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30652e+03    2.38391e+04    1.63912e+04    1.41715e+03   -4.14480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35419e+03    1.41240e+05    4.72196e+05   -2.77010e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95650e+04   -2.86795e+06    5.64850e+05   -2.30310e+06    9.56038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.07738e+02    3.02448e+01    4.64475e-06


DD  step 87889999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       87890000   175780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53971e+03    2.38079e+04    1.65647e+04    1.42065e+03   -4.15608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35430e+03    1.40993e+05    4.71055e+05   -2.76904e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95099e+04   -2.86980e+06    5.64992e+05   -2.30481e+06    9.56106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.07578e+02   -5.18537e+01    4.49971e-06


DD  step 87894999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       87895000   175790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70531e+03    2.38108e+04    1.65166e+04    1.41176e+03   -4.23121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30494e+03    1.40831e+05    4.74179e+05   -2.77039e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96567e+04   -2.86930e+06    5.64691e+05   -2.30461e+06    9.56174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.07781e+02   -1.50803e-01    4.53507e-06

Writing checkpoint, step 87896050 at Thu Sep 14 12:31:54 2023



DD  step 87899999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       87900000   175800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49291e+03    2.38191e+04    1.65531e+04    1.46372e+03   -4.37114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33908e+03    1.41400e+05    4.72839e+05   -2.77034e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93270e+04   -2.87187e+06    5.65250e+05   -2.30662e+06    9.56238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.07773e+02   -3.34578e+01    4.68455e-06


DD  step 87904999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       87905000   175810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59970e+03    2.43302e+04    1.65638e+04    1.53610e+03   -4.28774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28037e+03    1.41293e+05    4.74731e+05   -2.77570e+04   -3.53380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92834e+04   -2.87223e+06    5.66997e+05   -2.30523e+06    9.56307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10802e+02   -2.08577e+02    6.92103e+01    4.49116e-06


DD  step 87909999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       87910000   175820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46300e+03    2.43154e+04    1.67643e+04    1.46901e+03   -4.37602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39493e+03    1.40703e+05    4.70562e+05   -2.77361e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94708e+04   -2.86957e+06    5.67856e+05   -2.30171e+06    9.56374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11273e+02   -2.08263e+02    4.80832e+01    4.61057e-06


DD  step 87914999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       87915000   175830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65724e+03    2.39224e+04    1.66750e+04    1.44578e+03   -4.35484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20485e+03    1.41193e+05    4.72837e+05   -2.77223e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93871e+04   -2.87116e+06    5.65729e+05   -2.30543e+06    9.56440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.08057e+02   -1.01859e+00    4.66894e-06


DD  step 87919999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       87920000   175840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47450e+03    2.39841e+04    1.64220e+04    1.45686e+03   -4.14293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23542e+03    1.41114e+05    4.74470e+05   -2.77168e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95183e+04   -2.87103e+06    5.65172e+05   -2.30585e+06    9.56505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.07973e+02    5.44097e+01    4.45749e-06


DD  step 87924999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       87925000   175850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36821e+03    2.39327e+04    1.66817e+04    1.51338e+03   -4.30488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33670e+03    1.40725e+05    4.70007e+05   -2.76645e+04   -3.52460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94472e+04   -2.86856e+06    5.65319e+05   -2.30324e+06    9.56569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07191e+02   -6.44681e+01    4.64895e-06


DD  step 87929999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       87930000   175860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59627e+03    2.38569e+04    1.65976e+04    1.41482e+03   -4.28722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26770e+03    1.40674e+05    4.71316e+05   -2.76923e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95722e+04   -2.86942e+06    5.64557e+05   -2.30486e+06    9.56637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.07606e+02   -3.66347e+01    4.34068e-06


DD  step 87934999  vol min/aver 0.699  load imb.: force  3.7%  pme mesh/force 0.567
           Step           Time
       87935000   175870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53582e+03    2.38384e+04    1.65074e+04    1.38824e+03   -4.35059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33241e+03    1.41325e+05    4.73781e+05   -2.77194e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96002e+04   -2.87079e+06    5.64682e+05   -2.30611e+06    9.56706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.08013e+02    7.20278e+01    4.61989e-06


DD  step 87939999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       87940000   175880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44578e+03    2.32496e+04    1.67356e+04    1.48658e+03   -4.32844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36695e+03    1.41816e+05    4.71446e+05   -2.77007e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.87194e+06    5.66583e+05   -2.30536e+06    9.56766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.07732e+02   -3.24743e+01    4.47254e-06


DD  step 87944999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       87945000   175890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64115e+03    2.43522e+04    1.66268e+04    1.33781e+03   -4.29021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06806e+03    1.40629e+05    4.71647e+05   -2.77067e+04   -3.52651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96203e+04   -2.86858e+06    5.64438e+05   -2.30414e+06    9.56839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.07823e+02   -2.04859e+01    4.67686e-06


DD  step 87949999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       87950000   175900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30196e+03    2.35415e+04    1.64521e+04    1.36631e+03   -4.22806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38262e+03    1.41417e+05    4.74402e+05   -2.77501e+04   -3.53473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92074e+04   -2.87463e+06    5.65138e+05   -2.30950e+06    9.56900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.08473e+02    5.22336e+01    4.52348e-06


DD  step 87954999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       87955000   175910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36707e+03    2.37335e+04    1.67425e+04    1.38692e+03   -4.27145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32959e+03    1.41324e+05    4.70958e+05   -2.76944e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92162e+04   -2.87326e+06    5.66260e+05   -2.30700e+06    9.56967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.07639e+02    3.74654e+00    4.58127e-06


DD  step 87959999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       87960000   175920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48585e+03    2.40401e+04    1.65973e+04    1.51498e+03   -4.31903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28874e+03    1.40710e+05    4.75111e+05   -2.77482e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96230e+04   -2.87281e+06    5.65745e+05   -2.30707e+06    9.57042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.08445e+02    8.83198e+01    4.62098e-06


DD  step 87964999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       87965000   175930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60522e+03    2.37553e+04    1.65795e+04    1.36350e+03   -4.19449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35860e+03    1.40790e+05    4.72618e+05   -2.77137e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95800e+04   -2.87071e+06    5.67169e+05   -2.30354e+06    9.57107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10897e+02   -2.07927e+02   -8.18417e+00    4.53051e-06


DD  step 87969999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       87970000   175940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67206e+03    2.35455e+04    1.65788e+04    1.40375e+03   -4.33831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29950e+03    1.41260e+05    4.71445e+05   -2.76833e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93319e+04   -2.87099e+06    5.64180e+05   -2.30681e+06    9.57172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09258e+02   -2.07472e+02   -3.35841e+01    4.44784e-06


DD  step 87974999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       87975000   175950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60436e+03    2.35575e+04    1.64339e+04    1.33656e+03   -4.19395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30752e+03    1.41414e+05    4.71606e+05   -2.77052e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94216e+04   -2.87075e+06    5.61871e+05   -2.30888e+06    9.57239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07992e+02   -2.07800e+02   -4.34129e+01    4.64435e-06


DD  step 87979999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       87980000   175960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53219e+03    2.38356e+04    1.64000e+04    1.49249e+03   -4.30705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47622e+03    1.40791e+05    4.72954e+05   -2.77160e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.87115e+06    5.65379e+05   -2.30577e+06    9.57302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.07962e+02    1.12857e+01    4.63321e-06


DD  step 87984999  vol min/aver 0.696  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       87985000   175970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48050e+03    2.39387e+04    1.65097e+04    1.38779e+03   -4.21223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42308e+03    1.41354e+05    4.70609e+05   -2.76815e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93570e+04   -2.87137e+06    5.64774e+05   -2.30660e+06    9.57372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09584e+02   -2.07446e+02   -1.53774e+01    4.38114e-06


DD  step 87989999  vol min/aver 0.699  load imb.: force  5.6%  pme mesh/force 0.584
           Step           Time
       87990000   175980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47250e+03    2.37941e+04    1.66557e+04    1.46140e+03   -4.20771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34872e+03    1.41038e+05    4.71449e+05   -2.77089e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93038e+04   -2.87194e+06    5.68380e+05   -2.30356e+06    9.57433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11561e+02   -2.07856e+02   -3.09353e+01    4.65320e-06


DD  step 87994999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       87995000   175990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45576e+03    2.43080e+04    1.65693e+04    1.40145e+03   -4.26880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27712e+03    1.41366e+05    4.69384e+05   -2.76822e+04   -3.52346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98087e+04   -2.86684e+06    5.65783e+05   -2.30106e+06    9.57503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.07456e+02   -3.40628e+01    4.54464e-06


DD  step 87999999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       88000000   176000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39152e+03    2.35395e+04    1.67255e+04    1.38154e+03   -4.13402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38637e+03    1.41117e+05    4.73058e+05   -2.77477e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93517e+04   -2.87187e+06    5.66283e+05   -2.30559e+06    9.57566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.08438e+02   -1.22723e+00    4.58953e-06


DD  step 88004999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       88005000   176010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53872e+03    2.36716e+04    1.67140e+04    1.35549e+03   -4.13449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41211e+03    1.41182e+05    4.76761e+05   -2.77556e+04   -3.53731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93705e+04   -2.87420e+06    5.64724e+05   -2.30948e+06    9.57637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.08556e+02    1.06527e+02    4.64712e-06


DD  step 88009999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       88010000   176020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40996e+03    2.38728e+04    1.66062e+04    1.55048e+03   -4.19367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33349e+03    1.41143e+05    4.72354e+05   -2.77264e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91893e+04   -2.87088e+06    5.65414e+05   -2.30546e+06    9.57702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.08118e+02    5.31580e+01    4.47427e-06


DD  step 88014999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       88015000   176030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45836e+03    2.38033e+04    1.66140e+04    1.43286e+03   -4.10395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27677e+03    1.41587e+05    4.74002e+05   -2.76985e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93497e+04   -2.86871e+06    5.63525e+05   -2.30518e+06    9.57767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08899e+02   -2.07700e+02    5.86823e+01    4.55528e-06


DD  step 88019999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       88020000   176040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69720e+03    2.37194e+04    1.68686e+04    1.44622e+03   -4.28578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37990e+03    1.41517e+05    4.72257e+05   -2.76487e+04   -3.52638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94113e+04   -2.86702e+06    5.62652e+05   -2.30437e+06    9.57833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08421e+02   -2.06955e+02   -5.11597e+01    4.51711e-06


DD  step 88024999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       88025000   176050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54329e+03    2.39151e+04    1.65152e+04    1.35574e+03   -4.24362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17346e+03    1.41225e+05    4.71835e+05   -2.76909e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94828e+04   -2.87094e+06    5.64735e+05   -2.30621e+06    9.57899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.07586e+02   -2.79000e+01    4.59982e-06

Writing checkpoint, step 88026200 at Thu Sep 14 12:46:54 2023



DD  step 88029999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       88030000   176060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77565e+03    2.40226e+04    1.64326e+04    1.42214e+03   -4.29608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23443e+03    1.41026e+05    4.74877e+05   -2.76787e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93798e+04   -2.87172e+06    5.64802e+05   -2.30692e+06    9.57968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.07403e+02    6.77258e+00    4.49306e-06


DD  step 88034999  vol min/aver 0.688  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       88035000   176070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85364e+03    2.37677e+04    1.64289e+04    1.45508e+03   -4.22184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25312e+03    1.41470e+05    4.71165e+05   -2.76993e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93656e+04   -2.86968e+06    5.65697e+05   -2.30399e+06    9.58031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07712e+02   -6.23448e+01    4.45856e-06


DD  step 88039999  vol min/aver 0.712  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       88040000   176080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83849e+03    2.44971e+04    1.64699e+04    1.40919e+03   -4.22303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34199e+03    1.41372e+05    4.69806e+05   -2.76670e+04   -3.52258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93489e+04   -2.86539e+06    5.67379e+05   -2.29801e+06    9.58100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.07229e+02   -6.28051e+01    4.58482e-06


DD  step 88044999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       88045000   176090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64253e+03    2.40424e+04    1.65108e+04    1.39504e+03   -4.08094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25636e+03    1.40998e+05    4.70771e+05   -2.77115e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95530e+04   -2.86876e+06    5.65681e+05   -2.30308e+06    9.58164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.07894e+02   -6.28717e+01    4.53107e-06


DD  step 88049999  vol min/aver 0.696  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       88050000   176100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53626e+03    2.39151e+04    1.65202e+04    1.32613e+03   -4.15608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12166e+03    1.41439e+05    4.71429e+05   -2.76993e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95533e+04   -2.86862e+06    5.65093e+05   -2.30353e+06    9.58233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.07712e+02    3.83972e+00    4.69696e-06


DD  step 88054999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       88055000   176110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54156e+03    2.35717e+04    1.66413e+04    1.44768e+03   -4.22138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22314e+03    1.41744e+05    4.71620e+05   -2.76488e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95353e+04   -2.86941e+06    5.67033e+05   -2.30238e+06    9.58298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.06956e+02   -4.93129e+01    4.65075e-06


DD  step 88059999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       88060000   176120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66973e+03    2.40712e+04    1.64368e+04    1.41815e+03   -4.21535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26944e+03    1.41541e+05    4.73961e+05   -2.77608e+04   -3.53096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92701e+04   -2.87030e+06    5.66500e+05   -2.30380e+06    9.58370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.08634e+02    6.22310e+01    4.60478e-06


DD  step 88064999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       88065000   176130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67412e+03    2.37665e+04    1.67727e+04    1.43225e+03   -4.11468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29980e+03    1.41435e+05    4.72036e+05   -2.77274e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95444e+04   -2.86810e+06    5.65745e+05   -2.30236e+06    9.58433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.08133e+02    6.82614e+00    4.67844e-06


DD  step 88069999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       88070000   176140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55319e+03    2.39372e+04    1.67289e+04    1.47858e+03   -4.24287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26725e+03    1.41457e+05    4.69174e+05   -2.76618e+04   -3.52368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98741e+04   -2.86712e+06    5.65367e+05   -2.30175e+06    9.58499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.07151e+02   -7.96820e+01    4.54605e-06


DD  step 88074999  vol min/aver 0.660  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       88075000   176150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36046e+03    2.43292e+04    1.65667e+04    1.41929e+03   -4.37724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31617e+03    1.41351e+05    4.74190e+05   -2.77336e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93616e+04   -2.86994e+06    5.66626e+05   -2.30331e+06    9.58569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.08226e+02    8.44426e+01    4.53369e-06


DD  step 88079999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       88080000   176160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32987e+03    2.42680e+04    1.65913e+04    1.48655e+03   -4.33213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26303e+03    1.41480e+05    4.75732e+05   -2.77744e+04   -3.53672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92240e+04   -2.87445e+06    5.63145e+05   -2.31131e+06    9.58640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08691e+02   -2.08838e+02    7.73241e+01    4.64314e-06


DD  step 88084999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.546
           Step           Time
       88085000   176170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82960e+03    2.39425e+04    1.64296e+04    1.42608e+03   -4.19578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33013e+03    1.40970e+05    4.72849e+05   -2.76946e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.87027e+06    5.66383e+05   -2.30389e+06    9.58702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10466e+02   -2.07641e+02   -2.98515e+01    4.67558e-06


DD  step 88089999  vol min/aver 0.684  load imb.: force  4.8%  pme mesh/force 0.573
           Step           Time
       88090000   176180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38834e+03    2.39376e+04    1.62516e+04    1.48701e+03   -4.00374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33018e+03    1.40648e+05    4.74571e+05   -2.77293e+04   -3.53438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95076e+04   -2.87399e+06    5.66425e+05   -2.30756e+06    9.58770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.08161e+02    5.09270e+01    4.52152e-06


DD  step 88094999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       88095000   176190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43189e+03    2.40203e+04    1.66877e+04    1.44038e+03   -4.22070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38270e+03    1.41251e+05    4.74005e+05   -2.77342e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95346e+04   -2.87134e+06    5.64443e+05   -2.30689e+06    9.58839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.08235e+02    3.63308e+01    4.57714e-06


DD  step 88099999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       88100000   176200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70401e+03    2.40781e+04    1.66730e+04    1.41908e+03   -4.25112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35805e+03    1.41378e+05    4.70064e+05   -2.76947e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94560e+04   -2.86879e+06    5.64050e+05   -2.30474e+06    9.58911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09187e+02   -2.07642e+02   -6.77050e+01    4.52127e-06


DD  step 88104999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       88105000   176210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30583e+03    2.36872e+04    1.66038e+04    1.37115e+03   -4.07228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29637e+03    1.41224e+05    4.70272e+05   -2.77393e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94478e+04   -2.87082e+06    5.65667e+05   -2.30515e+06    9.58975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.08312e+02   -1.98017e+01    4.52600e-06


DD  step 88109999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       88110000   176220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74544e+03    2.39964e+04    1.63985e+04    1.41436e+03   -4.28652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04499e+03    1.41363e+05    4.72561e+05   -2.76894e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94881e+04   -2.86963e+06    5.65628e+05   -2.30400e+06    9.59039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.07563e+02   -4.56944e+01    4.54153e-06


DD  step 88114999  vol min/aver 0.663  load imb.: force  1.8%  pme mesh/force 0.551
           Step           Time
       88115000   176230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36676e+03    2.39618e+04    1.63667e+04    1.50266e+03   -4.21431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37786e+03    1.40959e+05    4.74326e+05   -2.77015e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95194e+04   -2.86986e+06    5.66239e+05   -2.30362e+06    9.59104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.07745e+02    7.71877e+01    4.48719e-06


DD  step 88119999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       88120000   176240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54004e+03    2.39289e+04    1.67029e+04    1.43159e+03   -4.29898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21838e+03    1.40633e+05    4.70523e+05   -2.77229e+04   -3.52559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94026e+04   -2.86923e+06    5.64275e+05   -2.30495e+06    9.59168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.08066e+02   -4.91288e+01    4.57654e-06


DD  step 88124999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       88125000   176250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69752e+03    2.40061e+04    1.65311e+04    1.51188e+03   -4.18347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23928e+03    1.40525e+05    4.70832e+05   -2.76999e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96064e+04   -2.87145e+06    5.64995e+05   -2.30645e+06    9.59238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.07721e+02   -4.62490e+01    4.66247e-06


DD  step 88129999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       88130000   176260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67565e+03    2.39894e+04    1.64342e+04    1.36782e+03   -4.19260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36810e+03    1.40823e+05    4.76237e+05   -2.77163e+04   -3.53487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94305e+04   -2.87245e+06    5.68095e+05   -2.30436e+06    9.59305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11404e+02   -2.07967e+02    1.06693e+02    4.67492e-06


DD  step 88134999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       88135000   176270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74558e+03    2.39206e+04    1.64704e+04    1.45150e+03   -4.16248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24235e+03    1.41058e+05    4.74504e+05   -2.76963e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94962e+04   -2.86904e+06    5.64619e+05   -2.30443e+06    9.59376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.07667e+02    2.36172e+01    4.50115e-06


DD  step 88139999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       88140000   176280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57154e+03    2.39270e+04    1.66812e+04    1.48392e+03   -4.18614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43333e+03    1.40526e+05    4.74483e+05   -2.77227e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93943e+04   -2.87152e+06    5.66455e+05   -2.30506e+06    9.59438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.08062e+02    6.75170e+01    4.72171e-06


DD  step 88144999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       88145000   176290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50511e+03    2.41093e+04    1.64975e+04    1.37297e+03   -4.26714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37185e+03    1.40953e+05    4.72694e+05   -2.77177e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91394e+04   -2.87117e+06    5.64628e+05   -2.30654e+06    9.59507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.07987e+02   -4.23446e+01    4.48626e-06


DD  step 88149999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       88150000   176300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55343e+03    2.38959e+04    1.66785e+04    1.46607e+03   -4.33565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29841e+03    1.40864e+05    4.72317e+05   -2.77124e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96249e+04   -2.87193e+06    5.63277e+05   -2.30865e+06    9.59570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08763e+02   -2.07908e+02   -9.43822e+01    4.55015e-06


DD  step 88154999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       88155000   176310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24430e+03    2.39400e+04    1.66304e+04    1.43520e+03   -4.13331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32572e+03    1.41131e+05    4.75612e+05   -2.77358e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94929e+04   -2.87120e+06    5.66168e+05   -2.30503e+06    9.59639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.08258e+02    1.30923e+02    4.52031e-06

Writing checkpoint, step 88156250 at Thu Sep 14 13:01:54 2023



DD  step 88159999  vol min/aver 0.678  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       88160000   176320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33980e+03    2.38364e+04    1.64742e+04    1.47044e+03   -4.24236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14898e+03    1.41051e+05    4.78241e+05   -2.78040e+04   -3.54123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92908e+04   -2.87743e+06    5.64606e+05   -2.31282e+06    9.59705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.09283e+02    1.13779e+02    4.57965e-06


DD  step 88164999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       88165000   176330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50299e+03    2.42782e+04    1.65572e+04    1.41511e+03   -4.08092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22564e+03    1.40863e+05    4.69500e+05   -2.76643e+04   -3.52569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93045e+04   -2.86979e+06    5.65473e+05   -2.30432e+06    9.59770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.07187e+02   -8.85652e+01    4.64569e-06


DD  step 88169999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       88170000   176340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51007e+03    2.40098e+04    1.66720e+04    1.50672e+03   -4.29961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20127e+03    1.41147e+05    4.71038e+05   -2.77492e+04   -3.52726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95176e+04   -2.86971e+06    5.65873e+05   -2.30384e+06    9.59839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.08460e+02   -5.13336e-01    4.62309e-06


DD  step 88174999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       88175000   176350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25770e+03    2.42030e+04    1.65844e+04    1.42598e+03   -4.17457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32331e+03    1.41178e+05    4.73578e+05   -2.76499e+04   -3.53059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95847e+04   -2.87028e+06    5.69275e+05   -2.30100e+06    9.59903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12051e+02   -2.06973e+02    2.81075e+01    4.54069e-06


DD  step 88179999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       88180000   176360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46705e+03    2.36738e+04    1.65554e+04    1.43186e+03   -4.13147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29331e+03    1.40928e+05    4.72326e+05   -2.77155e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94650e+04   -2.87361e+06    5.64860e+05   -2.30875e+06    9.59968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.07955e+02   -2.47010e+01    4.44946e-06


DD  step 88184999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       88185000   176370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22276e+03    2.41978e+04    1.67070e+04    1.48487e+03   -4.36966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32263e+03    1.41204e+05    4.73403e+05   -2.77431e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94609e+04   -2.87086e+06    5.66408e+05   -2.30446e+06    9.60038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.08369e+02    8.81147e+01    4.57661e-06


DD  step 88189999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       88190000   176380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56315e+03    2.38365e+04    1.65324e+04    1.42098e+03   -4.31545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48333e+03    1.41597e+05    4.73122e+05   -2.77536e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.87219e+06    5.65712e+05   -2.30647e+06    9.60108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.08526e+02    6.15769e+01    4.51821e-06


DD  step 88194999  vol min/aver 0.653  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       88195000   176390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59433e+03    2.39726e+04    1.62955e+04    1.40987e+03   -4.09351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22358e+03    1.40862e+05    4.71737e+05   -2.76959e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93896e+04   -2.87170e+06    5.65895e+05   -2.30581e+06    9.60170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.07660e+02   -1.77890e+01    4.58875e-06


DD  step 88199999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       88200000   176400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30426e+03    2.39569e+04    1.69701e+04    1.48184e+03   -4.09949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32984e+03    1.41741e+05    4.75993e+05   -2.77279e+04   -3.53486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94385e+04   -2.87148e+06    5.67894e+05   -2.30358e+06    9.60235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11294e+02   -2.08141e+02    9.03999e+01    4.67154e-06


DD  step 88204999  vol min/aver 0.663  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       88205000   176410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53781e+03    2.42044e+04    1.64931e+04    1.45903e+03   -4.15974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39931e+03    1.40889e+05    4.73419e+05   -2.77112e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93465e+04   -2.87016e+06    5.64770e+05   -2.30539e+06    9.60303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.07890e+02    6.15537e+01    4.55620e-06


DD  step 88209999  vol min/aver 0.662  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       88210000   176420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77400e+03    2.38206e+04    1.66798e+04    1.42723e+03   -4.25617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21637e+03    1.41461e+05    4.73534e+05   -2.76866e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92947e+04   -2.87122e+06    5.66765e+05   -2.30446e+06    9.60368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10675e+02   -2.07522e+02   -7.00465e+00    4.54209e-06


DD  step 88214999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       88215000   176430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70684e+03    2.40194e+04    1.64917e+04    1.39746e+03   -4.31053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32555e+03    1.41284e+05    4.73867e+05   -2.77424e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95561e+04   -2.87031e+06    5.65900e+05   -2.30441e+06    9.60437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.08358e+02    4.86345e+00    4.63626e-06


DD  step 88219999  vol min/aver 0.681  load imb.: force  4.2%  pme mesh/force 0.567
           Step           Time
       88220000   176440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87109e+03    2.40964e+04    1.65752e+04    1.45939e+03   -4.28232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24122e+03    1.40626e+05    4.71399e+05   -2.77155e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96517e+04   -2.86804e+06    5.65408e+05   -2.30263e+06    9.60507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.07954e+02   -2.29613e+01    4.61034e-06


DD  step 88224999  vol min/aver 0.648  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       88225000   176450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74581e+03    2.41442e+04    1.65511e+04    1.43764e+03   -4.18100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21975e+03    1.40951e+05    4.69290e+05   -2.76817e+04   -3.52359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94517e+04   -2.86766e+06    5.67996e+05   -2.29967e+06    9.60567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11350e+02   -2.07448e+02   -8.04641e+01    4.58475e-06


DD  step 88229999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       88230000   176460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69358e+03    2.34316e+04    1.63966e+04    1.52545e+03   -4.26295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29368e+03    1.40883e+05    4.71732e+05   -2.77357e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92411e+04   -2.87178e+06    5.67625e+05   -2.30415e+06    9.60629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11147e+02   -2.08257e+02   -2.93824e+01    4.55051e-06


DD  step 88234999  vol min/aver 0.693  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       88235000   176470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57306e+03    2.39322e+04    1.66605e+04    1.40470e+03   -4.20456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17201e+03    1.40857e+05    4.73976e+05   -2.77329e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95549e+04   -2.87285e+06    5.65831e+05   -2.30702e+06    9.60700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.08215e+02   -3.88351e+00    4.58286e-06


DD  step 88239999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       88240000   176480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61584e+03    2.42240e+04    1.64897e+04    1.42652e+03   -4.13919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20592e+03    1.41254e+05    4.75656e+05   -2.77005e+04   -3.53350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.87088e+06    5.64455e+05   -2.30642e+06    9.60772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09409e+02   -2.07730e+02    7.68643e+01    4.56714e-06


DD  step 88244999  vol min/aver 0.699  load imb.: force  1.7%  pme mesh/force 0.558
           Step           Time
       88245000   176490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44780e+03    2.38164e+04    1.65213e+04    1.44066e+03   -4.12539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27306e+03    1.41449e+05    4.71533e+05   -2.76898e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93700e+04   -2.87162e+06    5.67387e+05   -2.30424e+06    9.60829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11016e+02   -2.07570e+02   -4.15433e+01    4.61501e-06


DD  step 88249999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       88250000   176500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47323e+03    2.40776e+04    1.64512e+04    1.45556e+03   -4.35862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29965e+03    1.41314e+05    4.72358e+05   -2.76997e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94914e+04   -2.87303e+06    5.68537e+05   -2.30449e+06    9.60898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11646e+02   -2.07718e+02   -6.18683e+00    4.62961e-06


DD  step 88254999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       88255000   176510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60928e+03    2.43532e+04    1.64563e+04    1.48127e+03   -4.21672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15077e+03    1.41204e+05    4.74126e+05   -2.76932e+04   -3.53252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95483e+04   -2.87150e+06    5.64724e+05   -2.30678e+06    9.60972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.07621e+02    8.25745e+00    4.39481e-06


DD  step 88259999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       88260000   176520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37174e+03    2.40187e+04    1.65777e+04    1.35739e+03   -4.34310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26519e+03    1.41087e+05    4.71104e+05   -2.76616e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95856e+04   -2.87073e+06    5.66359e+05   -2.30437e+06    9.61032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.07147e+02   -4.83418e+01    4.60454e-06


DD  step 88264999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       88265000   176530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53571e+03    2.39746e+04    1.67536e+04    1.45197e+03   -4.24783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35639e+03    1.41858e+05    4.74727e+05   -2.77005e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94696e+04   -2.86933e+06    5.65991e+05   -2.30334e+06    9.61101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.07729e+02    8.04860e+01    4.54601e-06


DD  step 88269999  vol min/aver 0.694  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       88270000   176540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45427e+03    2.39244e+04    1.67045e+04    1.44244e+03   -4.22624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37745e+03    1.41491e+05    4.72033e+05   -2.77157e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95562e+04   -2.86826e+06    5.66256e+05   -2.30200e+06    9.61165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.07957e+02    2.26599e+00    4.63573e-06


DD  step 88274999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       88275000   176550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28067e+03    2.36293e+04    1.65401e+04    1.41412e+03   -4.25539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35055e+03    1.41444e+05    4.73043e+05   -2.77054e+04   -3.53520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93347e+04   -2.87613e+06    5.63896e+05   -2.31223e+06    9.61233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09102e+02   -2.07804e+02   -2.86049e+01    4.52669e-06


DD  step 88279999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       88280000   176560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44154e+03    2.42163e+04    1.65633e+04    1.53167e+03   -4.09887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26151e+03    1.41222e+05    4.72573e+05   -2.77331e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93884e+04   -2.87306e+06    5.63785e+05   -2.30927e+06    9.61306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09042e+02   -2.08218e+02   -2.19001e+01    4.55345e-06


DD  step 88284999  vol min/aver 0.668  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       88285000   176570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27685e+03    2.42124e+04    1.67042e+04    1.38385e+03   -4.36951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41215e+03    1.41553e+05    4.73525e+05   -2.76942e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93326e+04   -2.87074e+06    5.66690e+05   -2.30405e+06    9.61366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.07635e+02    8.64970e+01    4.52463e-06

Writing checkpoint, step 88286300 at Thu Sep 14 13:16:54 2023



DD  step 88289999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       88290000   176580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57635e+03    2.42507e+04    1.65624e+04    1.45514e+03   -4.30378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30412e+03    1.41797e+05    4.72449e+05   -2.77225e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92740e+04   -2.86950e+06    5.64354e+05   -2.30514e+06    9.61436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09353e+02   -2.08060e+02   -9.20523e+00    4.49863e-06


DD  step 88294999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       88295000   176590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40249e+03    2.40390e+04    1.68048e+04    1.42084e+03   -4.30887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36750e+03    1.42319e+05    4.71174e+05   -2.77213e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92357e+04   -2.87193e+06    5.66210e+05   -2.30572e+06    9.61502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10371e+02   -2.08041e+02   -2.12560e+01    4.60990e-06


DD  step 88299999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       88300000   176600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57790e+03    2.44758e+04    1.65982e+04    1.41920e+03   -4.29650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27922e+03    1.42199e+05    4.72806e+05   -2.77005e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93716e+04   -2.86853e+06    5.67527e+05   -2.30100e+06    9.61567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.07730e+02    2.58925e+01    4.53195e-06


DD  step 88304999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       88305000   176610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93846e+03    2.42876e+04    1.65893e+04    1.47751e+03   -4.24627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21230e+03    1.41223e+05    4.69904e+05   -2.76764e+04   -3.52403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95122e+04   -2.86681e+06    5.66331e+05   -2.30048e+06    9.61632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.07369e+02   -7.87288e+01    4.56116e-06


DD  step 88309999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       88310000   176620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76049e+03    2.43041e+04    1.65229e+04    1.46645e+03   -4.33249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13644e+03    1.41776e+05    4.72175e+05   -2.77334e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96666e+04   -2.86980e+06    5.65863e+05   -2.30394e+06    9.61703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.08223e+02   -4.06639e+01    4.61796e-06


DD  step 88314999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       88315000   176630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40562e+03    2.39754e+04    1.63825e+04    1.36761e+03   -4.09270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25157e+03    1.41367e+05    4.72724e+05   -2.76826e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94177e+04   -2.86940e+06    5.64595e+05   -2.30480e+06    9.61766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.07462e+02    3.32793e+00    4.66484e-06


DD  step 88319999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       88320000   176640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43156e+03    2.42174e+04    1.65042e+04    1.37576e+03   -4.15900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19800e+03    1.41876e+05    4.73484e+05   -2.76893e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96097e+04   -2.86961e+06    5.66631e+05   -2.30297e+06    9.61839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.07562e+02    5.96585e+01    4.54549e-06


DD  step 88324999  vol min/aver 0.705  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       88325000   176650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48514e+03    2.34289e+04    1.65530e+04    1.50651e+03   -4.24114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35367e+03    1.41519e+05    4.73790e+05   -2.76545e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95346e+04   -2.86992e+06    5.63316e+05   -2.30660e+06    9.61897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08784e+02   -2.07042e+02    4.12076e+00    4.56378e-06


DD  step 88329999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       88330000   176660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42653e+03    2.42035e+04    1.66831e+04    1.38063e+03   -4.31801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12338e+03    1.41199e+05    4.71217e+05   -2.76735e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95475e+04   -2.87242e+06    5.67900e+05   -2.30452e+06    9.61963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11297e+02   -2.07325e+02   -9.72430e+01    4.52614e-06


DD  step 88334999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       88335000   176670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44574e+03    2.39249e+04    1.64259e+04    1.46655e+03   -4.18942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22458e+03    1.40913e+05    4.71566e+05   -2.76891e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95050e+04   -2.87051e+06    5.63378e+05   -2.30713e+06    9.62035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08818e+02   -2.07559e+02   -4.90949e+01    4.53173e-06


DD  step 88339999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       88340000   176680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52383e+03    2.40784e+04    1.66265e+04    1.48319e+03   -4.40649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25937e+03    1.41514e+05    4.71910e+05   -2.76819e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95038e+04   -2.86709e+06    5.66578e+05   -2.30051e+06    9.62104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10573e+02   -2.07451e+02    8.44157e+00    4.53977e-06


DD  step 88344999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       88345000   176690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93528e+03    2.38135e+04    1.66407e+04    1.43145e+03   -4.23945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14741e+03    1.41109e+05    4.75016e+05   -2.76670e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93561e+04   -2.87088e+06    5.65383e+05   -2.30550e+06    9.62169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.07228e+02   -3.14270e+01    4.49159e-06


DD  step 88349999  vol min/aver 0.669  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       88350000   176700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59270e+03    2.38827e+04    1.65814e+04    1.49289e+03   -4.33521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30153e+03    1.41440e+05    4.75662e+05   -2.77340e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95184e+04   -2.87136e+06    5.62944e+05   -2.30842e+06    9.62241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08581e+02   -2.08232e+02    8.31938e+01    4.46662e-06


DD  step 88354999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       88355000   176710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36380e+03    2.38766e+04    1.66519e+04    1.41975e+03   -4.45824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12133e+03    1.40732e+05    4.74194e+05   -2.76677e+04   -3.53387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93940e+04   -2.87424e+06    5.64016e+05   -2.31022e+06    9.62301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09168e+02   -2.07238e+02   -4.20107e+01    4.37900e-06


DD  step 88359999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       88360000   176720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72400e+03    2.39802e+04    1.63122e+04    1.38819e+03   -4.24744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19310e+03    1.41128e+05    4.72500e+05   -2.76782e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94059e+04   -2.87095e+06    5.66457e+05   -2.30449e+06    9.62369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.07396e+02   -3.81135e+01    4.61317e-06


DD  step 88364999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       88365000   176730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71248e+03    2.36568e+04    1.65215e+04    1.45654e+03   -4.39520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31812e+03    1.41397e+05    4.71437e+05   -2.76895e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95941e+04   -2.87038e+06    5.64983e+05   -2.30540e+06    9.62431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.07565e+02   -6.71356e+01    4.36824e-06


DD  step 88369999  vol min/aver 0.647  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       88370000   176740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61537e+03    2.39412e+04    1.66214e+04    1.36799e+03   -4.24286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16907e+03    1.40969e+05    4.75244e+05   -2.77243e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95584e+04   -2.87022e+06    5.67003e+05   -2.30321e+06    9.62496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.08086e+02    3.17269e+01    4.58976e-06


DD  step 88374999  vol min/aver 0.687  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       88375000   176750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23951e+03    2.38160e+04    1.65988e+04    1.49605e+03   -4.29359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32893e+03    1.41333e+05    4.73978e+05   -2.76962e+04   -3.53160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92549e+04   -2.87155e+06    5.64004e+05   -2.30754e+06    9.62571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09162e+02   -2.07665e+02    8.92775e+00    4.51934e-06


DD  step 88379999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       88380000   176760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42012e+03    2.37867e+04    1.67544e+04    1.53900e+03   -4.18319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36112e+03    1.41240e+05    4.71987e+05   -2.76749e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96174e+04   -2.86860e+06    5.65594e+05   -2.30301e+06    9.62640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.07346e+02   -1.88539e+00    4.46370e-06


DD  step 88384999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       88385000   176770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53662e+03    2.40695e+04    1.64341e+04    1.37063e+03   -4.08791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20650e+03    1.40455e+05    4.73834e+05   -2.77389e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94028e+04   -2.87389e+06    5.62186e+05   -2.31170e+06    9.62709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08165e+02   -2.08305e+02    2.23280e+00    4.53195e-06


DD  step 88389999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       88390000   176780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37386e+03    2.36254e+04    1.64160e+04    1.47452e+03   -4.33998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51171e+03    1.41503e+05    4.72960e+05   -2.77302e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95952e+04   -2.87063e+06    5.64992e+05   -2.30564e+06    9.62770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.08175e+02    6.75330e+01    4.53756e-06


DD  step 88394999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       88395000   176790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49034e+03    2.36994e+04    1.67194e+04    1.50342e+03   -4.35571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19526e+03    1.41048e+05    4.71316e+05   -2.77133e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93419e+04   -2.87125e+06    5.66777e+05   -2.30447e+06    9.62837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.07921e+02   -3.56705e+01    4.45877e-06


DD  step 88399999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       88400000   176800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48401e+03    2.37915e+04    1.65865e+04    1.41347e+03   -4.16470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37587e+03    1.40724e+05    4.71531e+05   -2.77099e+04   -3.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95339e+04   -2.86960e+06    5.64680e+05   -2.30492e+06    9.62905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.07870e+02    1.88097e+00    4.51994e-06


DD  step 88404999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       88405000   176810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22375e+03    2.37800e+04    1.65217e+04    1.30929e+03   -4.27641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29971e+03    1.41148e+05    4.76012e+05   -2.77264e+04   -3.53494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93679e+04   -2.87328e+06    5.66946e+05   -2.30633e+06    9.62968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.08117e+02    9.42481e+01    4.45818e-06


DD  step 88409999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       88410000   176820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56721e+03    2.34886e+04    1.66175e+04    1.43743e+03   -4.23560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23845e+03    1.41149e+05    4.71090e+05   -2.77332e+04   -3.52700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94224e+04   -2.86996e+06    5.63057e+05   -2.30690e+06    9.63037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08642e+02   -2.08220e+02   -5.69087e+01    4.54083e-06


DD  step 88414999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       88415000   176830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45402e+03    2.42925e+04    1.64616e+04    1.45933e+03   -4.20952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30324e+03    1.40901e+05    4.74953e+05   -2.76983e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92446e+04   -2.87078e+06    5.66201e+05   -2.30458e+06    9.63103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.07697e+02    4.07169e+01    4.48568e-06

Writing checkpoint, step 88416200 at Thu Sep 14 13:31:54 2023



DD  step 88419999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       88420000   176840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37672e+03    2.42534e+04    1.65485e+04    1.45372e+03   -4.33659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34367e+03    1.41718e+05    4.73147e+05   -2.77631e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95171e+04   -2.87169e+06    5.66457e+05   -2.30524e+06    9.63170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.08669e+02    6.56449e+01    4.45685e-06


DD  step 88424999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       88425000   176850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73250e+03    2.43572e+04    1.62688e+04    1.46709e+03   -4.16433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07822e+03    1.40741e+05    4.70050e+05   -2.77527e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97194e+04   -2.87243e+06    5.67865e+05   -2.30456e+06    9.63240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11278e+02   -2.08513e+02   -8.35954e+01    4.45486e-06


DD  step 88429999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       88430000   176860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26160e+03    2.37352e+04    1.64656e+04    1.41745e+03   -4.25851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33781e+03    1.41456e+05    4.73645e+05   -2.76616e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95745e+04   -2.86851e+06    5.66148e+05   -2.30236e+06    9.63299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.07147e+02    3.95674e+01    4.50456e-06


DD  step 88434999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       88435000   176870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24955e+03    2.37522e+04    1.65538e+04    1.46078e+03   -4.32549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35993e+03    1.41062e+05    4.71958e+05   -2.76922e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95435e+04   -2.87229e+06    5.65079e+05   -2.30721e+06    9.63369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.07605e+02   -1.59423e+01    4.47854e-06


DD  step 88439999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       88440000   176880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74120e+03    2.44787e+04    1.64270e+04    1.51192e+03   -4.30980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14886e+03    1.40982e+05    4.70594e+05   -2.76964e+04   -3.52561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97521e+04   -2.86798e+06    5.66670e+05   -2.30131e+06    9.63442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.07668e+02   -6.15879e+01    4.53761e-06


DD  step 88444999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       88445000   176890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73809e+03    2.38893e+04    1.65470e+04    1.39105e+03   -4.25559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14710e+03    1.40963e+05    4.71182e+05   -2.76631e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96655e+04   -2.87064e+06    5.64856e+05   -2.30579e+06    9.63509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.07170e+02   -1.11334e+02    4.44971e-06


DD  step 88449999  vol min/aver 0.670  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       88450000   176900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74061e+03    2.41532e+04    1.66885e+04    1.50067e+03   -4.24741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12633e+03    1.41122e+05    4.74604e+05   -2.76656e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95367e+04   -2.86820e+06    5.67126e+05   -2.30108e+06    9.63574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.07206e+02   -3.57687e+00    4.51146e-06


DD  step 88454999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       88455000   176910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57744e+03    2.38664e+04    1.64963e+04    1.47813e+03   -4.29650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19941e+03    1.40939e+05    4.72639e+05   -2.76905e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97199e+04   -2.86963e+06    5.65679e+05   -2.30395e+06    9.63639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.07580e+02   -9.70233e+00    4.37392e-06


DD  step 88459999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       88460000   176920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58990e+03    2.35821e+04    1.66319e+04    1.36077e+03   -4.29111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35016e+03    1.41511e+05    4.69200e+05   -2.76844e+04   -3.52414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95551e+04   -2.86833e+06    5.64741e+05   -2.30359e+06    9.63701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.07489e+02   -5.49147e+01    4.43579e-06


DD  step 88464999  vol min/aver 0.690  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       88465000   176930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56242e+03    2.38177e+04    1.65277e+04    1.35855e+03   -4.18221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36552e+03    1.41358e+05    4.73370e+05   -2.77335e+04   -3.53015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94215e+04   -2.87028e+06    5.64475e+05   -2.30581e+06    9.63775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.08225e+02    5.33929e+01    4.45897e-06


DD  step 88469999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       88470000   176940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75710e+03    2.39868e+04    1.64466e+04    1.61500e+03   -4.23740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29323e+03    1.41149e+05    4.68708e+05   -2.76752e+04   -3.52444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97595e+04   -2.86864e+06    5.66435e+05   -2.30220e+06    9.63839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.07351e+02   -1.21438e+02    4.34127e-06


DD  step 88474999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       88475000   176950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48545e+03    2.40349e+04    1.64986e+04    1.38115e+03   -4.20373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33527e+03    1.41049e+05    4.73846e+05   -2.77582e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93655e+04   -2.87323e+06    5.66167e+05   -2.30707e+06    9.63906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.08595e+02    5.50409e+01    4.34800e-06


DD  step 88479999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.594
           Step           Time
       88480000   176960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51488e+03    2.39382e+04    1.66202e+04    1.40818e+03   -4.41122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25350e+03    1.41384e+05    4.70886e+05   -2.77616e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94376e+04   -2.87103e+06    5.65424e+05   -2.30561e+06    9.63973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.08645e+02   -2.66401e+01    4.29019e-06


DD  step 88484999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       88485000   176970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38913e+03    2.37064e+04    1.65790e+04    1.43415e+03   -4.36374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34575e+03    1.41615e+05    4.67465e+05   -2.76869e+04   -3.52390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93698e+04   -2.87004e+06    5.65492e+05   -2.30455e+06    9.64037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.07527e+02   -1.29531e+02    4.48990e-06


DD  step 88489999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       88490000   176980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61850e+03    2.41887e+04    1.65854e+04    1.39424e+03   -4.25596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20510e+03    1.40755e+05    4.74733e+05   -2.77004e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93452e+04   -2.86792e+06    5.66358e+05   -2.30156e+06    9.64106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.07728e+02    5.43704e+01    4.42763e-06


DD  step 88494999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       88495000   176990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41588e+03    2.37109e+04    1.64472e+04    1.35816e+03   -4.38964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19246e+03    1.41660e+05    4.72402e+05   -2.77536e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93345e+04   -2.87407e+06    5.65024e+05   -2.30904e+06    9.64174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.08526e+02    7.01198e+00    4.35062e-06


DD  step 88499999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       88500000   177000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56535e+03    2.35185e+04    1.63881e+04    1.35867e+03   -4.31865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26402e+03    1.41232e+05    4.71122e+05   -2.77376e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95050e+04   -2.87309e+06    5.64584e+05   -2.30850e+06    9.64241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.08286e+02   -1.72461e+01    4.47695e-06


DD  step 88504999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       88505000   177010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45829e+03    2.39171e+04    1.65280e+04    1.42779e+03   -4.30881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24105e+03    1.41325e+05    4.70817e+05   -2.76351e+04   -3.52632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95971e+04   -2.86895e+06    5.66040e+05   -2.30291e+06    9.64308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.06752e+02   -6.56151e+01    4.49542e-06


DD  step 88509999  vol min/aver 0.658  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       88510000   177020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61831e+03    2.45528e+04    1.65637e+04    1.35446e+03   -4.33569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29409e+03    1.40864e+05    4.73671e+05   -2.77250e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94708e+04   -2.86810e+06    5.66388e+05   -2.30171e+06    9.64380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.08096e+02    5.45867e+01    4.50684e-06


DD  step 88514999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       88515000   177030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52195e+03    2.43955e+04    1.66412e+04    1.43614e+03   -4.35243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24569e+03    1.41424e+05    4.74043e+05   -2.76917e+04   -3.53253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97506e+04   -2.87111e+06    5.65228e+05   -2.30589e+06    9.64449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.07597e+02    5.58916e+01    4.53983e-06


DD  step 88519999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       88520000   177040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42485e+03    2.42589e+04    1.65606e+04    1.52348e+03   -4.29929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36292e+03    1.41389e+05    4.72334e+05   -2.77181e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92523e+04   -2.87018e+06    5.65239e+05   -2.30495e+06    9.64512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.07994e+02    1.28408e+01    4.42251e-06


DD  step 88524999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       88525000   177050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57661e+03    2.40559e+04    1.66078e+04    1.37525e+03   -4.30452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17859e+03    1.40795e+05    4.75460e+05   -2.76758e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96262e+04   -2.87089e+06    5.66086e+05   -2.30480e+06    9.64578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.07360e+02    5.56088e+01    4.33342e-06


DD  step 88529999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       88530000   177060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75037e+03    2.34896e+04    1.66137e+04    1.55733e+03   -4.42641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21586e+03    1.41744e+05    4.73145e+05   -2.77444e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96818e+04   -2.87198e+06    5.64842e+05   -2.30714e+06    9.64648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.08387e+02    1.36126e+01    4.43168e-06


DD  step 88534999  vol min/aver 0.665  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       88535000   177070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34305e+03    2.39291e+04    1.65193e+04    1.44815e+03   -4.31018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44863e+03    1.41352e+05    4.69473e+05   -2.76592e+04   -3.52397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93438e+04   -2.86808e+06    5.65415e+05   -2.30266e+06    9.64714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.07111e+02   -2.90815e+01    4.58050e-06


DD  step 88539999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       88540000   177080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62422e+03    2.38607e+04    1.66632e+04    1.41636e+03   -4.37768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18614e+03    1.40917e+05    4.69694e+05   -2.77335e+04   -3.52241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97104e+04   -2.86645e+06    5.66040e+05   -2.30041e+06    9.64778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.08224e+02   -2.03856e+01    4.37120e-06


DD  step 88544999  vol min/aver 0.652  load imb.: force  4.1%  pme mesh/force 0.577
           Step           Time
       88545000   177090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31215e+03    2.38122e+04    1.64086e+04    1.44383e+03   -4.27848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25627e+03    1.41414e+05    4.72148e+05   -2.77296e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95486e+04   -2.87279e+06    5.62630e+05   -2.31016e+06    9.64846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08408e+02   -2.08166e+02   -3.53766e+01    4.34202e-06

Writing checkpoint, step 88546250 at Thu Sep 14 13:46:54 2023



DD  step 88549999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       88550000   177100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51035e+03    2.45602e+04    1.66949e+04    1.46569e+03   -4.30859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30827e+03    1.40715e+05    4.71549e+05   -2.77422e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94684e+04   -2.86923e+06    5.66501e+05   -2.30273e+06    9.64911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.08356e+02   -1.43052e+01    4.50299e-06


DD  step 88554999  vol min/aver 0.651  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       88555000   177110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58374e+03    2.40144e+04    1.67252e+04    1.47076e+03   -4.31401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31672e+03    1.40857e+05    4.75251e+05   -2.77765e+04   -3.53504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94768e+04   -2.87344e+06    5.66082e+05   -2.30736e+06    9.64978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.08869e+02    9.03614e+01    4.55188e-06


DD  step 88559999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       88560000   177120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35437e+03    2.39635e+04    1.68357e+04    1.49530e+03   -4.31613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33132e+03    1.41535e+05    4.71178e+05   -2.77062e+04   -3.52555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94775e+04   -2.86740e+06    5.64748e+05   -2.30265e+06    9.65048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.07815e+02    4.39969e+01    4.49134e-06


DD  step 88564999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       88565000   177130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50055e+03    2.39860e+04    1.64290e+04    1.35986e+03   -4.28428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37850e+03    1.40612e+05    4.73160e+05   -2.77367e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92448e+04   -2.87103e+06    5.63453e+05   -2.30758e+06    9.65120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08860e+02   -2.08273e+02    2.10090e+01    4.30668e-06


DD  step 88569999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       88570000   177140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37501e+03    2.40586e+04    1.66233e+04    1.40921e+03   -4.30131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20535e+03    1.40989e+05    4.73098e+05   -2.77072e+04   -3.53398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94661e+04   -2.87476e+06    5.65859e+05   -2.30890e+06    9.65183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.07830e+02    1.12191e+01    4.34780e-06


DD  step 88574999  vol min/aver 0.662  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       88575000   177150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60399e+03    2.41007e+04    1.66990e+04    1.44059e+03   -4.31175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31997e+03    1.41075e+05    4.70079e+05   -2.76753e+04   -3.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97101e+04   -2.86844e+06    5.65667e+05   -2.30277e+06    9.65243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.07352e+02   -6.72518e+01    4.38613e-06


DD  step 88579999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       88580000   177160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60931e+03    2.38905e+04    1.65284e+04    1.38519e+03   -4.27329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10248e+03    1.40708e+05    4.72370e+05   -2.77003e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93739e+04   -2.87079e+06    5.64842e+05   -2.30595e+06    9.65311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.07726e+02   -1.20725e+01    4.34529e-06


DD  step 88584999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       88585000   177170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30717e+03    2.44912e+04    1.66654e+04    1.46416e+03   -4.40871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31274e+03    1.41157e+05    4.68474e+05   -2.76876e+04   -3.52477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94144e+04   -2.86958e+06    5.66294e+05   -2.30328e+06    9.65378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.07536e+02   -7.68339e+01    4.40864e-06


DD  step 88589999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       88590000   177180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80428e+03    2.37067e+04    1.66690e+04    1.41730e+03   -4.43050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30166e+03    1.40874e+05    4.71229e+05   -2.76967e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93087e+04   -2.87061e+06    5.66148e+05   -2.30446e+06    9.65446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.07673e+02   -8.30292e+01    4.49679e-06


DD  step 88594999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       88595000   177190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51612e+03    2.43889e+04    1.65601e+04    1.56655e+03   -4.36721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24936e+03    1.41001e+05    4.74390e+05   -2.77040e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92980e+04   -2.86911e+06    5.66440e+05   -2.30267e+06    9.65515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.07783e+02    5.11948e+01    4.41111e-06


DD  step 88599999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       88600000   177200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56725e+03    2.40237e+04    1.66259e+04    1.49348e+03   -4.39328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18253e+03    1.40855e+05    4.73007e+05   -2.77502e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94160e+04   -2.87106e+06    5.66458e+05   -2.30460e+06    9.65581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.08475e+02   -6.97296e-01    4.33180e-06


DD  step 88604999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       88605000   177210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46593e+03    2.42546e+04    1.67184e+04    1.52225e+03   -4.21517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17030e+03    1.40625e+05    4.75074e+05   -2.76812e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94091e+04   -2.87162e+06    5.68143e+05   -2.30347e+06    9.65641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11430e+02   -2.07441e+02    1.95961e+01    4.35630e-06


DD  step 88609999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       88610000   177220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40994e+03    2.48192e+04    1.65691e+04    1.49678e+03   -4.37138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26012e+03    1.40177e+05    4.71222e+05   -2.77030e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93859e+04   -2.86917e+06    5.66431e+05   -2.30274e+06    9.65714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.07767e+02   -3.28629e+01    4.45814e-06


DD  step 88614999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       88615000   177230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43808e+03    2.38289e+04    1.66217e+04    1.37974e+03   -4.24184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30820e+03    1.40792e+05    4.74560e+05   -2.77345e+04   -3.53372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93915e+04   -2.87338e+06    5.63688e+05   -2.30969e+06    9.65779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08988e+02   -2.08240e+02   -4.61917e+00    4.40956e-06


DD  step 88619999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       88620000   177240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78806e+03    2.43521e+04    1.65167e+04    1.45173e+03   -4.22991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26698e+03    1.40131e+05    4.73404e+05   -2.76452e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95042e+04   -2.86740e+06    5.64288e+05   -2.30311e+06    9.65849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.06903e+02   -1.15030e+00    4.40022e-06


DD  step 88624999  vol min/aver 0.647  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       88625000   177250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48890e+03    2.42977e+04    1.66251e+04    1.47428e+03   -4.33047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22450e+03    1.40789e+05    4.71433e+05   -2.77120e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93999e+04   -2.86810e+06    5.64210e+05   -2.30389e+06    9.65913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09275e+02   -2.07901e+02   -2.04321e+01    4.46707e-06


DD  step 88629999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       88630000   177260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72548e+03    2.43561e+04    1.62710e+04    1.35350e+03   -4.29560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26176e+03    1.40349e+05    4.70128e+05   -2.76657e+04   -3.52517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96060e+04   -2.86908e+06    5.64309e+05   -2.30477e+06    9.65985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09329e+02   -2.07209e+02   -4.61527e+01    4.48129e-06


DD  step 88634999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       88635000   177270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63379e+03    2.36114e+04    1.65299e+04    1.44868e+03   -4.28640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26838e+03    1.40687e+05    4.69908e+05   -2.76806e+04   -3.52499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93534e+04   -2.86952e+06    5.64286e+05   -2.30523e+06    9.66046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09316e+02   -2.07432e+02   -7.35504e+01    4.39758e-06


DD  step 88639999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       88640000   177280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17743e+03    2.43792e+04    1.64089e+04    1.37518e+03   -4.27889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19085e+03    1.41600e+05    4.75341e+05   -2.76929e+04   -3.53256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95384e+04   -2.87052e+06    5.65400e+05   -2.30512e+06    9.66116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.07617e+02    5.34342e+01    4.53002e-06


DD  step 88644999  vol min/aver 0.684  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       88645000   177290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50160e+03    2.40056e+04    1.64768e+04    1.47229e+03   -4.35875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29446e+03    1.41151e+05    4.70581e+05   -2.76813e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93503e+04   -2.86926e+06    5.64056e+05   -2.30521e+06    9.66183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09190e+02   -2.07443e+02   -3.98389e+01    4.50449e-06


DD  step 88649999  vol min/aver 0.676  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       88650000   177300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43793e+03    2.39710e+04    1.63785e+04    1.35477e+03   -4.24285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27001e+03    1.40942e+05    4.72884e+05   -2.76980e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94757e+04   -2.87153e+06    5.65538e+05   -2.30599e+06    9.66253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.07692e+02    7.90071e+00    4.31757e-06


DD  step 88654999  vol min/aver 0.690  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       88655000   177310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16774e+03    2.41185e+04    1.66541e+04    1.42119e+03   -4.37706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34718e+03    1.41055e+05    4.74446e+05   -2.77370e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95577e+04   -2.87074e+06    5.66060e+05   -2.30468e+06    9.66316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.08277e+02    9.29928e+01    4.34533e-06


DD  step 88659999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       88660000   177320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66478e+03    2.36225e+04    1.63893e+04    1.39163e+03   -4.41757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32913e+03    1.41169e+05    4.74817e+05   -2.78028e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94248e+04   -2.87380e+06    5.64836e+05   -2.30896e+06    9.66390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.09265e+02    7.09748e+01    4.45934e-06


DD  step 88664999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       88665000   177330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61433e+03    2.42996e+04    1.65812e+04    1.32588e+03   -4.19295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22934e+03    1.40686e+05    4.74154e+05   -2.77057e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96536e+04   -2.87259e+06    5.65466e+05   -2.30712e+06    9.66460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.07807e+02   -1.12953e+01    4.46439e-06


DD  step 88669999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       88670000   177340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57200e+03    2.37330e+04    1.67653e+04    1.49630e+03   -4.34768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37275e+03    1.40785e+05    4.71086e+05   -2.77277e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95026e+04   -2.87177e+06    5.66186e+05   -2.30559e+06    9.66523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.08137e+02   -3.36660e+01    4.32880e-06


DD  step 88674999  vol min/aver 0.676  load imb.: force  3.9%  pme mesh/force 0.576
           Step           Time
       88675000   177350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63379e+03    2.39821e+04    1.65807e+04    1.45871e+03   -4.31097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32202e+03    1.41077e+05    4.71998e+05   -2.77253e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94728e+04   -2.87095e+06    5.67068e+05   -2.30388e+06    9.66585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.08101e+02   -3.73392e+01    4.55784e-06

Writing checkpoint, step 88676300 at Thu Sep 14 14:01:54 2023



DD  step 88679999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       88680000   177360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73028e+03    2.44284e+04    1.67447e+04    1.49079e+03   -4.33280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29639e+03    1.40892e+05    4.73894e+05   -2.77304e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93494e+04   -2.86862e+06    5.66301e+05   -2.30232e+06    9.66658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.08178e+02    6.22512e+01    4.40011e-06


DD  step 88684999  vol min/aver 0.708  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       88685000   177370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58229e+03    2.36095e+04    1.66079e+04    1.47844e+03   -4.29701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13658e+03    1.40919e+05    4.75380e+05   -2.77021e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93558e+04   -2.87335e+06    5.65329e+05   -2.30802e+06    9.66718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.07754e+02    1.02774e+01    4.41573e-06


DD  step 88689999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       88690000   177380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72410e+03    2.42006e+04    1.68476e+04    1.44042e+03   -4.30216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26476e+03    1.40975e+05    4.74698e+05   -2.76989e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94902e+04   -2.86583e+06    5.66530e+05   -2.29930e+06    9.66784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.07706e+02    8.14933e+01    4.46501e-06


DD  step 88694999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       88695000   177390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73298e+03    2.39239e+04    1.64194e+04    1.45126e+03   -4.31356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27150e+03    1.41172e+05    4.71215e+05   -2.77755e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93104e+04   -2.87068e+06    5.65054e+05   -2.30563e+06    9.66854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.08855e+02    2.26626e+01    4.40074e-06


DD  step 88699999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       88700000   177400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29517e+03    2.36058e+04    1.65269e+04    1.33011e+03   -4.26357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32586e+03    1.41277e+05    4.72664e+05   -2.77012e+04   -3.53036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93967e+04   -2.87190e+06    5.65696e+05   -2.30621e+06    9.66912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07740e+02    1.62365e+01    4.49911e-06


DD  step 88704999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       88705000   177410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34936e+03    2.38484e+04    1.66647e+04    1.44024e+03   -4.27135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24827e+03    1.41211e+05    4.69117e+05   -2.76905e+04   -3.52508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92750e+04   -2.86989e+06    5.64278e+05   -2.30561e+06    9.66984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.07580e+02   -1.13331e+02    4.28025e-06


DD  step 88709999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       88710000   177420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41141e+03    2.37022e+04    1.65574e+04    1.40132e+03   -4.23903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32738e+03    1.40983e+05    4.72912e+05   -2.77071e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91632e+04   -2.87431e+06    5.63098e+05   -2.31121e+06    9.67050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08665e+02   -2.07829e+02   -4.23293e+01    4.45098e-06


DD  step 88714999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       88715000   177430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43958e+03    2.36529e+04    1.66650e+04    1.32977e+03   -4.22893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48239e+03    1.40978e+05    4.73781e+05   -2.76893e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92442e+04   -2.87205e+06    5.66387e+05   -2.30567e+06    9.67116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.07562e+02    4.81722e+01    4.46607e-06


DD  step 88719999  vol min/aver 0.681  load imb.: force  6.9%  pme mesh/force 0.596
           Step           Time
       88720000   177440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45598e+03    2.41381e+04    1.67252e+04    1.37079e+03   -4.29313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30376e+03    1.40876e+05    4.72730e+05   -2.77769e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93953e+04   -2.87116e+06    5.65702e+05   -2.30545e+06    9.67188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.08876e+02    5.76636e+01    4.41468e-06


DD  step 88724999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       88725000   177450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47003e+03    2.37299e+04    1.66896e+04    1.40909e+03   -4.20062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40678e+03    1.41105e+05    4.71831e+05   -2.76974e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94637e+04   -2.87100e+06    5.67789e+05   -2.30321e+06    9.67246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11237e+02   -2.07683e+02   -1.97115e+01    4.47132e-06


DD  step 88729999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       88730000   177460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57320e+03    2.42970e+04    1.65337e+04    1.50264e+03   -4.22177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23847e+03    1.40734e+05    4.73356e+05   -2.76890e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94960e+04   -2.87074e+06    5.66116e+05   -2.30463e+06    9.67321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07557e+02   -1.96397e+01    4.34514e-06


DD  step 88734999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       88735000   177470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51392e+03    2.39090e+04    1.67370e+04    1.38494e+03   -4.29888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28486e+03    1.40857e+05    4.71627e+05   -2.76421e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95532e+04   -2.86990e+06    5.64695e+05   -2.30521e+06    9.67385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.06855e+02   -6.30301e+01    4.34948e-06


DD  step 88739999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       88740000   177480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47243e+03    2.38868e+04    1.67976e+04    1.54773e+03   -4.24841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26563e+03    1.40921e+05    4.68728e+05   -2.76842e+04   -3.52377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92441e+04   -2.86884e+06    5.64356e+05   -2.30449e+06    9.67450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.07486e+02   -6.92553e+01    4.43176e-06


DD  step 88744999  vol min/aver 0.672  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       88745000   177490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48312e+03    2.45035e+04    1.65735e+04    1.49499e+03   -4.35884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26565e+03    1.40509e+05    4.70669e+05   -2.77037e+04   -3.52285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95716e+04   -2.86585e+06    5.64297e+05   -2.30155e+06    9.67518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.07778e+02   -3.19645e+01    4.47493e-06


DD  step 88749999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       88750000   177500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49857e+03    2.41045e+04    1.65823e+04    1.37362e+03   -4.11944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18058e+03    1.41590e+05    4.73402e+05   -2.76652e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95263e+04   -2.86781e+06    5.66488e+05   -2.30132e+06    9.67580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.07201e+02    1.91812e+01    4.54394e-06


DD  step 88754999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       88755000   177510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32733e+03    2.43000e+04    1.65604e+04    1.37202e+03   -4.32850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21716e+03    1.41190e+05    4.70977e+05   -2.76549e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94919e+04   -2.87016e+06    5.66992e+05   -2.30317e+06    9.67646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.07048e+02   -7.77633e+01    4.41969e-06


DD  step 88759999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       88760000   177520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58342e+03    2.40333e+04    1.66137e+04    1.45883e+03   -4.26972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24765e+03    1.41267e+05    4.75757e+05   -2.77376e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93844e+04   -2.87140e+06    5.65204e+05   -2.30619e+06    9.67717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.08285e+02    8.37716e+01    4.45853e-06


DD  step 88764999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       88765000   177530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05728e+03    2.41975e+04    1.66902e+04    1.54299e+03   -4.23798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12259e+03    1.41019e+05    4.73438e+05   -2.76266e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95611e+04   -2.86848e+06    5.67100e+05   -2.30138e+06    9.67782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.06624e+02   -2.93595e+01    4.50451e-06


DD  step 88769999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       88770000   177540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58310e+03    2.42316e+04    1.66306e+04    1.46563e+03   -4.27001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19514e+03    1.40356e+05    4.73387e+05   -2.77152e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92430e+04   -2.87328e+06    5.66897e+05   -2.30638e+06    9.67847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.07950e+02   -3.75637e+01    4.49658e-06


DD  step 88774999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       88775000   177550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71188e+03    2.41717e+04    1.63000e+04    1.37110e+03   -4.23243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20304e+03    1.41081e+05    4.71378e+05   -2.77253e+04   -3.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97082e+04   -2.86794e+06    5.66867e+05   -2.30108e+06    9.67912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.08101e+02    1.41361e+01    4.54042e-06


DD  step 88779999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       88780000   177560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50546e+03    2.40176e+04    1.64855e+04    1.38442e+03   -4.23666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30534e+03    1.40488e+05    4.72268e+05   -2.77228e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94958e+04   -2.87276e+06    5.65944e+05   -2.30682e+06    9.67982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.08064e+02   -1.52681e+01    4.41169e-06


DD  step 88784999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       88785000   177570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55393e+03    2.39270e+04    1.64832e+04    1.43801e+03   -4.17549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30979e+03    1.40884e+05    4.70513e+05   -2.76692e+04   -3.52421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93596e+04   -2.86758e+06    5.66820e+05   -2.30076e+06    9.68044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10705e+02   -2.07260e+02   -6.12940e+01    4.54117e-06


DD  step 88789999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       88790000   177580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30615e+03    2.36913e+04    1.65721e+04    1.47334e+03   -4.32826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25833e+03    1.41004e+05    4.74149e+05   -2.77507e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98910e+04   -2.87068e+06    5.64621e+05   -2.30606e+06    9.68113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.08483e+02    5.04372e+01    4.53925e-06


DD  step 88794999  vol min/aver 0.704  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       88795000   177590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64812e+03    2.43053e+04    1.64459e+04    1.50092e+03   -4.20859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15605e+03    1.40217e+05    4.75176e+05   -2.76638e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93748e+04   -2.86983e+06    5.65571e+05   -2.30426e+06    9.68181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.07180e+02    1.12052e+01    4.50745e-06


DD  step 88799999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       88800000   177600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47011e+03    2.44781e+04    1.65653e+04    1.46036e+03   -4.17553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26090e+03    1.40567e+05    4.72059e+05   -2.77193e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94509e+04   -2.86970e+06    5.68476e+05   -2.30123e+06    9.68241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11613e+02   -2.08012e+02   -1.12654e+01    4.58096e-06


DD  step 88804999  vol min/aver 0.705  load imb.: force  3.7%  pme mesh/force 0.552
           Step           Time
       88805000   177610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34681e+03    2.37950e+04    1.63827e+04    1.41544e+03   -4.18441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25907e+03    1.40503e+05    4.73210e+05   -2.77126e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93240e+04   -2.87065e+06    5.63142e+05   -2.30751e+06    9.68315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08689e+02   -2.07911e+02    9.42667e+00    4.43645e-06

Writing checkpoint, step 88806450 at Thu Sep 14 14:16:54 2023



DD  step 88809999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       88810000   177620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68582e+03    2.40232e+04    1.65236e+04    1.48877e+03   -4.31535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14478e+03    1.41074e+05    4.73611e+05   -2.77422e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94109e+04   -2.86889e+06    5.64883e+05   -2.30401e+06    9.68384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.08354e+02    3.29157e+01    4.40635e-06


DD  step 88814999  vol min/aver 0.702  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       88815000   177630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45537e+03    2.39963e+04    1.66752e+04    1.38471e+03   -4.28579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36780e+03    1.40218e+05    4.73567e+05   -2.76755e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94065e+04   -2.87091e+06    5.60585e+05   -2.31033e+06    9.68452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07287e+02   -2.07356e+02    1.61357e+01    4.49867e-06


DD  step 88819999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       88820000   177640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25317e+03    2.39515e+04    1.64231e+04    1.30835e+03   -4.22802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24871e+03    1.40921e+05    4.72512e+05   -2.76800e+04   -3.52870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94004e+04   -2.87058e+06    5.64810e+05   -2.30578e+06    9.68510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.07422e+02    1.87982e+01    4.47613e-06


DD  step 88824999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       88825000   177650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74851e+03    2.39244e+04    1.64661e+04    1.46721e+03   -4.25865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06853e+03    1.41112e+05    4.70951e+05   -2.77077e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95276e+04   -2.87087e+06    5.65046e+05   -2.30582e+06    9.68583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.07838e+02   -5.95109e+01    4.48376e-06


DD  step 88829999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       88830000   177660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29401e+03    2.39422e+04    1.65816e+04    1.48348e+03   -4.31747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31019e+03    1.40996e+05    4.71427e+05   -2.76739e+04   -3.52702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93799e+04   -2.86960e+06    5.64420e+05   -2.30518e+06    9.68650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09390e+02   -2.07332e+02   -5.31233e+01    4.42984e-06


DD  step 88834999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       88835000   177670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61134e+03    2.34309e+04    1.65298e+04    1.40837e+03   -4.05188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21272e+03    1.41076e+05    4.74666e+05   -2.77257e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95789e+04   -2.87176e+06    5.65322e+05   -2.30644e+06    9.68715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.08107e+02   -8.69127e+00    4.53759e-06


DD  step 88839999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       88840000   177680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56237e+03    2.38626e+04    1.64898e+04    1.45944e+03   -4.13070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09131e+03    1.40929e+05    4.75886e+05   -2.77497e+04   -3.53561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92529e+04   -2.87396e+06    5.66609e+05   -2.30735e+06    9.68774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.08467e+02    5.42903e+01    4.40161e-06


DD  step 88844999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       88845000   177690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60096e+03    2.39264e+04    1.65925e+04    1.41955e+03   -4.22772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38955e+03    1.40670e+05    4.70626e+05   -2.77260e+04   -3.52645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93363e+04   -2.86984e+06    5.64344e+05   -2.30550e+06    9.68847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.08112e+02    8.76552e+00    4.52581e-06


DD  step 88849999  vol min/aver 0.688  load imb.: force  4.4%  pme mesh/force 0.576
           Step           Time
       88850000   177700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54713e+03    2.42650e+04    1.65730e+04    1.39027e+03   -4.23352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25591e+03    1.40647e+05    4.71518e+05   -2.76622e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93608e+04   -2.86904e+06    5.65955e+05   -2.30309e+06    9.68912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.07157e+02   -5.28473e+01    4.53406e-06


DD  step 88854999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       88855000   177710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63333e+03    2.34977e+04    1.66690e+04    1.41324e+03   -4.24992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28523e+03    1.41025e+05    4.74879e+05   -2.76748e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95828e+04   -2.86989e+06    5.64535e+05   -2.30535e+06    9.68978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09453e+02   -2.07345e+02    2.51291e+01    4.42046e-06


DD  step 88859999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       88860000   177720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71568e+03    2.40224e+04    1.65743e+04    1.47789e+03   -4.12686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36606e+03    1.41279e+05    4.74556e+05   -2.76932e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95924e+04   -2.86649e+06    5.66474e+05   -2.30002e+06    9.69042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.07621e+02    1.24169e+02    4.46888e-06


DD  step 88864999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       88865000   177730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56108e+03    2.35399e+04    1.63744e+04    1.45849e+03   -4.10935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24325e+03    1.40978e+05    4.71765e+05   -2.77094e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95742e+04   -2.86930e+06    5.64727e+05   -2.30457e+06    9.69108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.07863e+02   -3.60397e+01    4.42353e-06


DD  step 88869999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       88870000   177740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51408e+03    2.36815e+04    1.63065e+04    1.42135e+03   -4.19420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21525e+03    1.40920e+05    4.70030e+05   -2.76995e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95934e+04   -2.87001e+06    5.64676e+05   -2.30533e+06    9.69175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.07715e+02   -8.20488e+01    4.48446e-06


DD  step 88874999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       88875000   177750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38979e+03    2.42571e+04    1.64620e+04    1.46473e+03   -4.20484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22946e+03    1.40810e+05    4.74144e+05   -2.76834e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95025e+04   -2.86871e+06    5.65366e+05   -2.30335e+06    9.69247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.07473e+02    2.25424e+01    4.40459e-06


DD  step 88879999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       88880000   177760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31024e+03    2.39946e+04    1.65707e+04    1.36112e+03   -4.30704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25106e+03    1.41099e+05    4.72043e+05   -2.76651e+04   -3.52641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91953e+04   -2.86855e+06    5.66660e+05   -2.30189e+06    9.69309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.07200e+02   -4.04752e+01    4.38391e-06


DD  step 88884999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       88885000   177770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64129e+03    2.39846e+04    1.64035e+04    1.43672e+03   -4.30801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21370e+03    1.40679e+05    4.73473e+05   -2.76911e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94163e+04   -2.87131e+06    5.65968e+05   -2.30534e+06    9.69378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.07589e+02   -2.85105e+01    4.44769e-06


DD  step 88889999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       88890000   177780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35762e+03    2.37698e+04    1.65223e+04    1.32590e+03   -4.26321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41490e+03    1.41482e+05    4.73025e+05   -2.77269e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96248e+04   -2.87166e+06    5.67147e+05   -2.30451e+06    9.69443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.08125e+02    4.10132e+01    4.50348e-06


DD  step 88894999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       88895000   177790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63135e+03    2.40830e+04    1.64231e+04    1.54611e+03   -4.16987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20174e+03    1.41113e+05    4.72742e+05   -2.77160e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92211e+04   -2.87029e+06    5.68412e+05   -2.30188e+06    9.69511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11578e+02   -2.07963e+02   -1.22441e+01    4.44182e-06


DD  step 88899999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       88900000   177800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41823e+03    2.42091e+04    1.66292e+04    1.36838e+03   -4.21586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24316e+03    1.41201e+05    4.74173e+05   -2.76559e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95159e+04   -2.87023e+06    5.63843e+05   -2.30639e+06    9.69581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.07062e+02    4.96548e+00    4.43208e-06


DD  step 88904999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       88905000   177810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46106e+03    2.43377e+04    1.66711e+04    1.40604e+03   -4.37067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20760e+03    1.40981e+05    4.71058e+05   -2.77401e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.87128e+06    5.65401e+05   -2.30588e+06    9.69639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.08324e+02   -5.46768e+01    4.52297e-06


DD  step 88909999  vol min/aver 0.703  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       88910000   177820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21445e+03    2.37653e+04    1.66081e+04    1.41247e+03   -4.29462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08441e+03    1.40719e+05    4.72331e+05   -2.77439e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93523e+04   -2.87249e+06    5.64434e+05   -2.30805e+06    9.69702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.08380e+02    6.11626e+00    4.53186e-06


DD  step 88914999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       88915000   177830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34317e+03    2.39224e+04    1.67712e+04    1.38862e+03   -4.20517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.54191e+03    1.40815e+05    4.69890e+05   -2.76916e+04   -3.52653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96720e+04   -2.87008e+06    5.65803e+05   -2.30428e+06    9.69771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.07596e+02   -2.28796e+01    4.35200e-06


DD  step 88919999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       88920000   177840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43769e+03    2.34773e+04    1.65422e+04    1.37175e+03   -4.22701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29288e+03    1.41293e+05    4.71264e+05   -2.77310e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96391e+04   -2.87104e+06    5.64267e+05   -2.30678e+06    9.69838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.08187e+02   -4.22685e+01    4.39968e-06


DD  step 88924999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       88925000   177850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35440e+03    2.39932e+04    1.66834e+04    1.37256e+03   -4.25446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30856e+03    1.40573e+05    4.74891e+05   -2.77349e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94554e+04   -2.87119e+06    5.66134e+05   -2.30505e+06    9.69905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.08245e+02    9.37719e+01    4.59321e-06


DD  step 88929999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       88930000   177860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50974e+03    2.35136e+04    1.65673e+04    1.44483e+03   -4.17995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26060e+03    1.41484e+05    4.74990e+05   -2.77112e+04   -3.53335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97493e+04   -2.87172e+06    5.64886e+05   -2.30684e+06    9.69972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.07890e+02    2.95249e+01    4.39314e-06


DD  step 88934999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       88935000   177870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50122e+03    2.39136e+04    1.64191e+04    1.45897e+03   -4.16451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36096e+03    1.40951e+05    4.74588e+05   -2.77402e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95054e+04   -2.87164e+06    5.63329e+05   -2.30831e+06    9.70036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08792e+02   -2.08325e+02    5.66426e+01    4.41234e-06

Writing checkpoint, step 88936650 at Thu Sep 14 14:31:54 2023



DD  step 88939999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       88940000   177880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25740e+03    2.36952e+04    1.63795e+04    1.41683e+03   -4.27605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30856e+03    1.40830e+05    4.74000e+05   -2.78086e+04   -3.53428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92902e+04   -2.87518e+06    5.65356e+05   -2.30983e+06    9.70096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.09352e+02    1.16256e+02    4.32135e-06


DD  step 88944999  vol min/aver 0.684  load imb.: force  1.7%  pme mesh/force 0.554
           Step           Time
       88945000   177890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69621e+03    2.38191e+04    1.65921e+04    1.46128e+03   -4.38060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20471e+03    1.40873e+05    4.74031e+05   -2.77398e+04   -3.53152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94596e+04   -2.87150e+06    5.65999e+05   -2.30550e+06    9.70161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.08319e+02    2.20721e+01    4.55388e-06


DD  step 88949999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       88950000   177900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70331e+03    2.41974e+04    1.63838e+04    1.44936e+03   -4.30254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24828e+03    1.40811e+05    4.72791e+05   -2.77154e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94131e+04   -2.86926e+06    5.66904e+05   -2.30235e+06    9.70227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.07953e+02    3.04485e+01    4.49269e-06


DD  step 88954999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       88955000   177910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40782e+03    2.34258e+04    1.64955e+04    1.41986e+03   -4.33885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33341e+03    1.41496e+05    4.70467e+05   -2.76552e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96925e+04   -2.87192e+06    5.64171e+05   -2.30775e+06    9.70288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09253e+02   -2.07051e+02   -8.58823e+01    4.41187e-06


DD  step 88959999  vol min/aver 0.704  load imb.: force  3.8%  pme mesh/force 0.578
           Step           Time
       88960000   177920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77837e+03    2.33979e+04    1.65764e+04    1.39578e+03   -4.34919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23234e+03    1.41733e+05    4.74570e+05   -2.77532e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93733e+04   -2.87281e+06    5.66633e+05   -2.30618e+06    9.70362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.08520e+02    2.89286e+01    4.47065e-06


DD  step 88964999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       88965000   177930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56738e+03    2.38407e+04    1.64696e+04    1.40390e+03   -4.19856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13771e+03    1.40931e+05    4.70070e+05   -2.77539e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96526e+04   -2.87141e+06    5.65850e+05   -2.30556e+06    9.70427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.08531e+02   -1.00758e+02    4.43821e-06


DD  step 88969999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       88970000   177940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38853e+03    2.37922e+04    1.64136e+04    1.42412e+03   -4.24455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28344e+03    1.41067e+05    4.75400e+05   -2.77037e+04   -3.53243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94833e+04   -2.87112e+06    5.65133e+05   -2.30599e+06    9.70492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.07778e+02    8.24972e+01    4.53519e-06


DD  step 88974999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       88975000   177950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23079e+03    2.37518e+04    1.65987e+04    1.33877e+03   -4.17823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32438e+03    1.41339e+05    4.72431e+05   -2.76911e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96904e+04   -2.87141e+06    5.66072e+05   -2.30534e+06    9.70561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.07588e+02   -3.30655e+01    4.42595e-06


DD  step 88979999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       88980000   177960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37516e+03    2.43597e+04    1.65626e+04    1.41709e+03   -4.13945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17603e+03    1.40992e+05    4.71301e+05   -2.76595e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95649e+04   -2.87070e+06    5.64638e+05   -2.30606e+06    9.70631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09509e+02   -2.07116e+02   -8.96339e+01    4.45743e-06


DD  step 88984999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       88985000   177970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40603e+03    2.36240e+04    1.67233e+04    1.48237e+03   -4.16328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36207e+03    1.41303e+05    4.70669e+05   -2.77095e+04   -3.52693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96932e+04   -2.86954e+06    5.65708e+05   -2.30383e+06    9.70689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.07865e+02   -4.14716e+01    4.28150e-06


DD  step 88989999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       88990000   177980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71368e+03    2.37206e+04    1.65132e+04    1.44047e+03   -4.19538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27506e+03    1.41237e+05    4.73830e+05   -2.77229e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93230e+04   -2.87169e+06    5.67542e+05   -2.30415e+06    9.70761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11101e+02   -2.08065e+02    1.82245e+01    4.46600e-06


DD  step 88994999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       88995000   177990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63229e+03    2.38572e+04    1.65743e+04    1.43785e+03   -4.31833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28486e+03    1.40901e+05    4.73822e+05   -2.77400e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94229e+04   -2.87257e+06    5.65984e+05   -2.30659e+06    9.70825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.08322e+02    1.42556e+01    4.30866e-06


DD  step 88999999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       89000000   178000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56610e+03    2.33994e+04    1.66366e+04    1.43533e+03   -4.26821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44951e+03    1.41551e+05    4.73539e+05   -2.77455e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95145e+04   -2.86966e+06    5.64491e+05   -2.30517e+06    9.70895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.08404e+02    7.38307e+01    4.45869e-06


DD  step 89004999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       89005000   178010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42516e+03    2.39365e+04    1.67149e+04    1.37871e+03   -4.22854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41149e+03    1.40642e+05    4.75118e+05   -2.77521e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95302e+04   -2.87229e+06    5.65558e+05   -2.30673e+06    9.70962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.08504e+02    9.58298e+01    4.35805e-06


DD  step 89009999  vol min/aver 0.680  load imb.: force  2.0%  pme mesh/force 0.549
           Step           Time
       89010000   178020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43067e+03    2.44602e+04    1.65331e+04    1.43253e+03   -4.34683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26765e+03    1.40632e+05    4.75586e+05   -2.77217e+04   -3.53353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94736e+04   -2.87179e+06    5.65252e+05   -2.30653e+06    9.71032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.08047e+02    7.10597e+01    4.36890e-06


DD  step 89014999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       89015000   178030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51922e+03    2.40551e+04    1.63753e+04    1.38871e+03   -4.22930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39320e+03    1.41159e+05    4.71513e+05   -2.76588e+04   -3.52475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96062e+04   -2.86663e+06    5.64872e+05   -2.30176e+06    9.71095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.07105e+02   -2.41469e+01    4.47191e-06


DD  step 89019999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       89020000   178040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70503e+03    2.35690e+04    1.64334e+04    1.34943e+03   -4.14650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29750e+03    1.41242e+05    4.69784e+05   -2.76791e+04   -3.52327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95058e+04   -2.86721e+06    5.66440e+05   -2.30077e+06    9.71162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.07409e+02   -5.54674e+01    4.38572e-06


DD  step 89024999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       89025000   178050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38016e+03    2.42128e+04    1.63984e+04    1.48015e+03   -4.11977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33709e+03    1.40770e+05    4.72748e+05   -2.76856e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96306e+04   -2.86675e+06    5.66437e+05   -2.30032e+06    9.71226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.07506e+02   -1.29100e+00    4.49234e-06


DD  step 89029999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       89030000   178060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46316e+03    2.39854e+04    1.66199e+04    1.45363e+03   -4.09507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29529e+03    1.41406e+05    4.74422e+05   -2.77615e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93613e+04   -2.87039e+06    5.66349e+05   -2.30404e+06    9.71296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.08645e+02    8.69060e+01    4.42229e-06


DD  step 89034999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       89035000   178070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57075e+03    2.36183e+04    1.63560e+04    1.46721e+03   -4.29366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20299e+03    1.41149e+05    4.71846e+05   -2.76905e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96372e+04   -2.87316e+06    5.65550e+05   -2.30761e+06    9.71359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07579e+02   -6.40298e+01    4.39909e-06


DD  step 89039999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       89040000   178080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73537e+03    2.38753e+04    1.67415e+04    1.49215e+03   -4.31244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38101e+03    1.40846e+05    4.74115e+05   -2.76862e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93481e+04   -2.86963e+06    5.64306e+05   -2.30533e+06    9.71432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.07516e+02    5.45701e+01    4.34454e-06


DD  step 89044999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       89045000   178090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29997e+03    2.43444e+04    1.66123e+04    1.48771e+03   -4.19470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38055e+03    1.41402e+05    4.71646e+05   -2.76565e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92847e+04   -2.86891e+06    5.66170e+05   -2.30274e+06    9.71490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.07071e+02    1.01798e+01    4.57487e-06


DD  step 89049999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       89050000   178100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51253e+03    2.39686e+04    1.65868e+04    1.42406e+03   -4.25331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13616e+03    1.41275e+05    4.70940e+05   -2.76910e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95063e+04   -2.86969e+06    5.65541e+05   -2.30415e+06    9.71558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.07587e+02   -8.54836e+01    4.23687e-06


DD  step 89054999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       89055000   178110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93975e+03    2.39912e+04    1.67241e+04    1.41477e+03   -4.29100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20619e+03    1.40436e+05    4.75609e+05   -2.77202e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92106e+04   -2.87046e+06    5.63511e+05   -2.30695e+06    9.71631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08891e+02   -2.08025e+02    4.34151e+01    4.35611e-06


DD  step 89059999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       89060000   178120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31648e+03    2.43297e+04    1.65721e+04    1.47668e+03   -4.29860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38024e+03    1.40981e+05    4.75033e+05   -2.76599e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95329e+04   -2.87166e+06    5.65091e+05   -2.30657e+06    9.71695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.07122e+02    4.89125e+01    4.33279e-06


DD  step 89064999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       89065000   178130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43666e+03    2.37992e+04    1.65077e+04    1.38326e+03   -4.24451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27577e+03    1.41341e+05    4.73150e+05   -2.77559e+04   -3.53049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93682e+04   -2.87123e+06    5.64381e+05   -2.30685e+06    9.71760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.08560e+02    4.47807e+01    4.36775e-06

Writing checkpoint, step 89066800 at Thu Sep 14 14:46:54 2023



DD  step 89069999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       89070000   178140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50113e+03    2.40581e+04    1.64052e+04    1.48657e+03   -4.28716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26235e+03    1.41050e+05    4.70914e+05   -2.77110e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92887e+04   -2.87063e+06    5.64636e+05   -2.30600e+06    9.71832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.07887e+02   -1.78287e+01    4.45916e-06


DD  step 89074999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       89075000   178150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44229e+03    2.40995e+04    1.68600e+04    1.47787e+03   -4.31475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22724e+03    1.40617e+05    4.70364e+05   -2.76834e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97243e+04   -2.86881e+06    5.67955e+05   -2.30086e+06    9.71892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11328e+02   -2.07473e+02   -5.76771e+01    4.36666e-06


DD  step 89079999  vol min/aver 0.681  load imb.: force  4.6%  pme mesh/force 0.572
           Step           Time
       89080000   178160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47987e+03    2.36471e+04    1.65483e+04    1.45445e+03   -4.11483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23962e+03    1.41176e+05    4.71186e+05   -2.77126e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94788e+04   -2.87024e+06    5.64784e+05   -2.30546e+06    9.71964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.07912e+02   -2.03328e+01    4.39232e-06


DD  step 89084999  vol min/aver 0.699  load imb.: force  1.8%  pme mesh/force 0.554
           Step           Time
       89085000   178170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71423e+03    2.38635e+04    1.65602e+04    1.43569e+03   -4.20087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28435e+03    1.40585e+05    4.73953e+05   -2.77299e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94197e+04   -2.86884e+06    5.65539e+05   -2.30330e+06    9.72033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.08170e+02    1.02546e+02    4.40558e-06


DD  step 89089999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       89090000   178180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45255e+03    2.41740e+04    1.62570e+04    1.49885e+03   -4.24151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09636e+03    1.40621e+05    4.74427e+05   -2.76665e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91855e+04   -2.87048e+06    5.63546e+05   -2.30694e+06    9.72099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.07221e+02    2.91896e+01    4.49801e-06


DD  step 89094999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       89095000   178190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42570e+03    2.41678e+04    1.65052e+04    1.53221e+03   -4.12363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42426e+03    1.40458e+05    4.76848e+05   -2.76925e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94392e+04   -2.86952e+06    5.63730e+05   -2.30579e+06    9.72167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09011e+02   -2.07609e+02    1.36511e+02    4.42103e-06


DD  step 89099999  vol min/aver 0.693  load imb.: force  4.0%  pme mesh/force 0.584
           Step           Time
       89100000   178200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44692e+03    2.40143e+04    1.66146e+04    1.46589e+03   -4.31660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22906e+03    1.40516e+05    4.73016e+05   -2.77561e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93266e+04   -2.87074e+06    5.64578e+05   -2.30616e+06    9.72231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.08564e+02    3.10559e+01    4.48495e-06


DD  step 89104999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       89105000   178210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49741e+03    2.40292e+04    1.67121e+04    1.49975e+03   -4.25329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36458e+03    1.41045e+05    4.72808e+05   -2.77184e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94104e+04   -2.87069e+06    5.65749e+05   -2.30494e+06    9.72297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.07998e+02   -1.70583e+01    4.46012e-06


DD  step 89109999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       89110000   178220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62030e+03    2.40772e+04    1.67600e+04    1.35278e+03   -4.38470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24831e+03    1.40987e+05    4.76813e+05   -2.77013e+04   -3.53430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93425e+04   -2.87119e+06    5.66909e+05   -2.30428e+06    9.72363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.07741e+02    7.60628e+01    4.52205e-06


DD  step 89114999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       89115000   178230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48143e+03    2.43772e+04    1.64721e+04    1.39653e+03   -4.16187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31002e+03    1.40264e+05    4.70791e+05   -2.76981e+04   -3.52749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95515e+04   -2.87071e+06    5.67119e+05   -2.30359e+06    9.72434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10869e+02   -2.07693e+02   -8.70599e+00    4.43968e-06


DD  step 89119999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       89120000   178240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72868e+03    2.35711e+04    1.65518e+04    1.40211e+03   -4.23288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15707e+03    1.41302e+05    4.71281e+05   -2.76496e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95188e+04   -2.86856e+06    5.66087e+05   -2.30247e+06    9.72497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.06968e+02   -8.54441e+01    4.36375e-06


DD  step 89124999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       89125000   178250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57754e+03    2.40228e+04    1.66533e+04    1.44002e+03   -4.25141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21563e+03    1.40738e+05    4.75229e+05   -2.77304e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94124e+04   -2.87252e+06    5.65914e+05   -2.30660e+06    9.72568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.08177e+02    9.24459e+01    4.44883e-06


DD  step 89129999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       89130000   178260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33094e+03    2.37673e+04    1.66315e+04    1.45310e+03   -4.22648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39970e+03    1.40867e+05    4.71766e+05   -2.77801e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94076e+04   -2.87027e+06    5.68094e+05   -2.30218e+06    9.72630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11404e+02   -2.08923e+02    8.59979e+01    4.51312e-06


DD  step 89134999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       89135000   178270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79338e+03    2.39305e+04    1.66854e+04    1.38567e+03   -4.28668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23936e+03    1.41120e+05    4.72453e+05   -2.77518e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94654e+04   -2.86862e+06    5.66079e+05   -2.30254e+06    9.72699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.08499e+02    3.64306e+01    4.39887e-06


DD  step 89139999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       89140000   178280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44859e+03    2.38619e+04    1.65137e+04    1.42163e+03   -4.25543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34174e+03    1.40923e+05    4.75124e+05   -2.76967e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95622e+04   -2.87109e+06    5.63995e+05   -2.30709e+06    9.72766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.07673e+02    6.84624e+01    4.41238e-06


DD  step 89144999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.539
           Step           Time
       89145000   178290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46089e+03    2.42782e+04    1.64173e+04    1.40123e+03   -4.20671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35172e+03    1.41193e+05    4.71991e+05   -2.77419e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95549e+04   -2.87003e+06    5.65262e+05   -2.30477e+06    9.72835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.08350e+02    2.87809e+01    4.45891e-06


DD  step 89149999  vol min/aver 0.718  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       89150000   178300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29497e+03    2.39363e+04    1.65540e+04    1.37284e+03   -4.34138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36069e+03    1.41314e+05    4.72191e+05   -2.77331e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95414e+04   -2.87235e+06    5.64726e+05   -2.30762e+06    9.72897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.08218e+02    2.13459e+01    4.37446e-06


DD  step 89154999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       89155000   178310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43707e+03    2.42286e+04    1.66659e+04    1.45755e+03   -4.41569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29719e+03    1.40741e+05    4.74601e+05   -2.77350e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94224e+04   -2.86689e+06    5.64908e+05   -2.30198e+06    9.72965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.08247e+02    1.17401e+02    4.50086e-06


DD  step 89159999  vol min/aver 0.709  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       89160000   178320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25403e+03    2.41841e+04    1.65653e+04    1.40008e+03   -4.28942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39702e+03    1.40793e+05    4.72813e+05   -2.77108e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94391e+04   -2.86828e+06    5.68697e+05   -2.29958e+06    9.73020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11734e+02   -2.07885e+02    3.42149e+01    4.41309e-06


DD  step 89164999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       89165000   178330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42832e+03    2.41246e+04    1.66541e+04    1.46589e+03   -4.24015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25458e+03    1.40967e+05    4.70895e+05   -2.76603e+04   -3.52380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94611e+04   -2.86645e+06    5.67704e+05   -2.29875e+06    9.73091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11190e+02   -2.07128e+02   -2.98734e+01    4.36792e-06


DD  step 89169999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       89170000   178340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36956e+03    2.40375e+04    1.67716e+04    1.45582e+03   -4.24651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29800e+03    1.40628e+05    4.72452e+05   -2.77094e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94591e+04   -2.87168e+06    5.66433e+05   -2.30524e+06    9.73154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.07863e+02    1.97329e+01    4.42479e-06


DD  step 89174999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       89175000   178350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63871e+03    2.39966e+04    1.65342e+04    1.46600e+03   -4.29011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24513e+03    1.41170e+05    4.74431e+05   -2.77311e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94482e+04   -2.87134e+06    5.62836e+05   -2.30850e+06    9.73230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08522e+02   -2.08188e+02    2.34997e+01    4.35950e-06


DD  step 89179999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       89180000   178360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22952e+03    2.37714e+04    1.66486e+04    1.41653e+03   -4.24071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31020e+03    1.40661e+05    4.75346e+05   -2.77009e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93683e+04   -2.87293e+06    5.63277e+05   -2.30965e+06    9.73295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08763e+02   -2.07736e+02    7.46575e+01    4.46051e-06


DD  step 89184999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       89185000   178370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67896e+03    2.37722e+04    1.65857e+04    1.33654e+03   -4.19399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11503e+03    1.40835e+05    4.70372e+05   -2.77304e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94166e+04   -2.87209e+06    5.64873e+05   -2.30722e+06    9.73355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.08178e+02   -1.20355e+02    4.39499e-06


DD  step 89189999  vol min/aver 0.728  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       89190000   178380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63608e+03    2.38416e+04    1.65631e+04    1.38970e+03   -4.28729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27310e+03    1.40737e+05    4.72896e+05   -2.76714e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97943e+04   -2.87344e+06    5.64740e+05   -2.30870e+06    9.73429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.07294e+02   -4.65795e+01    4.40343e-06


DD  step 89194999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       89195000   178390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50737e+03    2.41397e+04    1.65025e+04    1.37381e+03   -4.20386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28847e+03    1.40670e+05    4.72367e+05   -2.76792e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93952e+04   -2.86831e+06    5.67534e+05   -2.30077e+06    9.73494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11097e+02   -2.07410e+02    1.14512e+01    4.48071e-06

Writing checkpoint, step 89196850 at Thu Sep 14 15:01:54 2023



DD  step 89199999  vol min/aver 0.697  load imb.: force  1.9%  pme mesh/force 0.551
           Step           Time
       89200000   178400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55921e+03    2.34664e+04    1.65399e+04    1.45882e+03   -4.29717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34100e+03    1.41086e+05    4.74768e+05   -2.77145e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95161e+04   -2.87264e+06    5.66130e+05   -2.30651e+06    9.73556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.07939e+02    6.97712e+01    4.40794e-06


DD  step 89204999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       89205000   178410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72479e+03    2.37310e+04    1.64771e+04    1.38288e+03   -4.22258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20576e+03    1.41235e+05    4.74372e+05   -2.77117e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92270e+04   -2.87158e+06    5.63324e+05   -2.30826e+06    9.73627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08789e+02   -2.07898e+02    3.14407e+01    4.46149e-06


DD  step 89209999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       89210000   178420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44216e+03    2.38034e+04    1.66578e+04    1.47102e+03   -4.25925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32490e+03    1.41331e+05    4.75298e+05   -2.77306e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94530e+04   -2.86784e+06    5.64913e+05   -2.30293e+06    9.73692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.08181e+02    7.79926e+01    4.44131e-06


DD  step 89214999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       89215000   178430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44220e+03    2.39815e+04    1.66310e+04    1.44692e+03   -4.26563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36225e+03    1.40919e+05    4.70596e+05   -2.77655e+04   -3.52574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95666e+04   -2.86883e+06    5.64840e+05   -2.30399e+06    9.73755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.08705e+02    2.19411e+01    4.51203e-06


DD  step 89219999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       89220000   178440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52868e+03    2.40035e+04    1.64974e+04    1.49861e+03   -4.24728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32763e+03    1.41468e+05    4.73229e+05   -2.76891e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93195e+04   -2.86942e+06    5.66800e+05   -2.30262e+06    9.73820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.07560e+02    4.18610e+01    4.36302e-06


DD  step 89224999  vol min/aver 0.733  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       89225000   178450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45761e+03    2.39688e+04    1.64975e+04    1.41607e+03   -4.30060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17762e+03    1.41606e+05    4.70755e+05   -2.76796e+04   -3.52504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94408e+04   -2.86770e+06    5.63353e+05   -2.30435e+06    9.73889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08805e+02   -2.07416e+02   -5.57276e+01    4.32494e-06


DD  step 89229999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       89230000   178460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68084e+03    2.43778e+04    1.64771e+04    1.38007e+03   -4.37176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19986e+03    1.41095e+05    4.73195e+05   -2.77360e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96279e+04   -2.87045e+06    5.64796e+05   -2.30566e+06    9.73952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.08262e+02   -1.21335e+01    4.29494e-06


DD  step 89234999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       89235000   178470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53588e+03    2.41132e+04    1.65640e+04    1.43706e+03   -4.48445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34267e+03    1.40648e+05    4.72028e+05   -2.77121e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96835e+04   -2.87180e+06    5.66027e+05   -2.30577e+06    9.74019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.07904e+02   -1.93380e+01    4.34403e-06


DD  step 89239999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       89240000   178480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47583e+03    2.39922e+04    1.66431e+04    1.47926e+03   -4.29634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28226e+03    1.41098e+05    4.77224e+05   -2.77359e+04   -3.53795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93955e+04   -2.87439e+06    5.66553e+05   -2.30784e+06    9.74086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.08260e+02    8.39775e+01    4.37844e-06


DD  step 89244999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       89245000   178490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66626e+03    2.36575e+04    1.67195e+04    1.48220e+03   -4.27952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26855e+03    1.40755e+05    4.73525e+05   -2.77365e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93945e+04   -2.87241e+06    5.64895e+05   -2.30751e+06    9.74150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.08269e+02    1.50306e+01    4.32310e-06


DD  step 89249999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       89250000   178500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51845e+03    2.38963e+04    1.65384e+04    1.36100e+03   -4.28343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13156e+03    1.40520e+05    4.76168e+05   -2.77490e+04   -3.53623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93230e+04   -2.87481e+06    5.65907e+05   -2.30890e+06    9.74221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.08457e+02    6.81844e+01    4.30446e-06


DD  step 89254999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       89255000   178510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54725e+03    2.37126e+04    1.66421e+04    1.39291e+03   -4.31089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31570e+03    1.40660e+05    4.73661e+05   -2.77135e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92809e+04   -2.87287e+06    5.63949e+05   -2.30892e+06    9.74290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.07924e+02   -6.63995e+00    4.42114e-06


DD  step 89259999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       89260000   178520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74478e+03    2.39921e+04    1.66179e+04    1.35415e+03   -4.27662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37064e+03    1.41008e+05    4.73705e+05   -2.77113e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94966e+04   -2.86836e+06    5.66318e+05   -2.30205e+06    9.74362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.07892e+02    2.75754e+01    4.53407e-06


DD  step 89264999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       89265000   178530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49503e+03    2.42299e+04    1.65186e+04    1.48381e+03   -4.20764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22500e+03    1.41011e+05    4.72449e+05   -2.76944e+04   -3.52819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93984e+04   -2.86928e+06    5.68013e+05   -2.30127e+06    9.74424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11359e+02   -2.07639e+02   -1.16753e+01    4.42687e-06


DD  step 89269999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.546
           Step           Time
       89270000   178540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39833e+03    2.39970e+04    1.65808e+04    1.42673e+03   -4.30879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21232e+03    1.40994e+05    4.73624e+05   -2.76987e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94408e+04   -2.87158e+06    5.64690e+05   -2.30689e+06    9.74491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.07703e+02    1.37466e-01    4.38674e-06


DD  step 89274999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       89275000   178550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22516e+03    2.41482e+04    1.66209e+04    1.41893e+03   -4.33155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26549e+03    1.41049e+05    4.73959e+05   -2.77048e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92686e+04   -2.87337e+06    5.64581e+05   -2.30879e+06    9.74558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.07794e+02    3.66261e+01    4.45295e-06


DD  step 89279999  vol min/aver 0.673  load imb.: force  1.8%  pme mesh/force 0.554
           Step           Time
       89280000   178560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45517e+03    2.41933e+04    1.66001e+04    1.47946e+03   -4.25608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46659e+03    1.40825e+05    4.70544e+05   -2.77022e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94041e+04   -2.86884e+06    5.65200e+05   -2.30364e+06    9.74628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.07755e+02    2.67861e+01    4.62131e-06


DD  step 89284999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       89285000   178570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36749e+03    2.40464e+04    1.64578e+04    1.44797e+03   -4.28210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22444e+03    1.40617e+05    4.76041e+05   -2.77455e+04   -3.53627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93539e+04   -2.87474e+06    5.63401e+05   -2.31134e+06    9.74692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08831e+02   -2.08404e+02    2.97480e+01    4.32440e-06


DD  step 89289999  vol min/aver 0.696  load imb.: force  1.7%  pme mesh/force 0.559
           Step           Time
       89290000   178580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39278e+03    2.41108e+04    1.66022e+04    1.49242e+03   -4.19880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38422e+03    1.40767e+05    4.75905e+05   -2.76958e+04   -3.53246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97212e+04   -2.86998e+06    5.65901e+05   -2.30408e+06    9.74758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.07659e+02    9.18202e+01    4.41301e-06


DD  step 89294999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       89295000   178590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63104e+03    2.41111e+04    1.64807e+04    1.43101e+03   -4.16997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17587e+03    1.40907e+05    4.70991e+05   -2.76970e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93756e+04   -2.86967e+06    5.64253e+05   -2.30541e+06    9.74823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.07677e+02   -6.94982e+01    4.38160e-06


DD  step 89299999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       89300000   178600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78958e+03    2.39617e+04    1.66558e+04    1.46684e+03   -4.30649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09559e+03    1.40664e+05    4.70962e+05   -2.77178e+04   -3.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92148e+04   -2.86904e+06    5.64076e+05   -2.30496e+06    9.74892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09201e+02   -2.07990e+02   -8.42983e+01    4.44816e-06


DD  step 89304999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       89305000   178610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63261e+03    2.37883e+04    1.66609e+04    1.43978e+03   -4.32328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13695e+03    1.41006e+05    4.73491e+05   -2.76904e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94514e+04   -2.86998e+06    5.63674e+05   -2.30631e+06    9.74962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.07579e+02   -2.06098e+01    4.43044e-06


DD  step 89309999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       89310000   178620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58939e+03    2.36524e+04    1.63999e+04    1.40883e+03   -4.14659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10104e+03    1.40603e+05    4.76462e+05   -2.77339e+04   -3.53654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93561e+04   -2.87485e+06    5.63155e+05   -2.31170e+06    9.75028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08696e+02   -2.08230e+02    8.07993e+00    4.41840e-06


DD  step 89314999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       89315000   178630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57494e+03    2.41928e+04    1.64165e+04    1.45829e+03   -4.22064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29161e+03    1.41291e+05    4.72769e+05   -2.77067e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96373e+04   -2.86896e+06    5.64432e+05   -2.30453e+06    9.75094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.07822e+02   -1.27695e+01    4.37698e-06


DD  step 89319999  vol min/aver 0.692  load imb.: force  4.1%  pme mesh/force 0.567
           Step           Time
       89320000   178640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70025e+03    2.34347e+04    1.62630e+04    1.38358e+03   -4.15079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17157e+03    1.41147e+05    4.72423e+05   -2.77136e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92762e+04   -2.87310e+06    5.65357e+05   -2.30774e+06    9.75153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07926e+02   -6.37524e+01    4.48887e-06


DD  step 89324999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       89325000   178650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24662e+03    2.39169e+04    1.68592e+04    1.49804e+03   -4.35023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16566e+03    1.41485e+05    4.72553e+05   -2.77221e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92074e+04   -2.87202e+06    5.64511e+05   -2.30751e+06    9.75223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.08053e+02   -2.54510e+01    4.47997e-06

Writing checkpoint, step 89327050 at Thu Sep 14 15:16:54 2023



DD  step 89329999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       89330000   178660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27373e+03    2.34635e+04    1.65877e+04    1.43974e+03   -4.23298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17702e+03    1.41558e+05    4.73237e+05   -2.77044e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94346e+04   -2.87248e+06    5.65367e+05   -2.30711e+06    9.75284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.07788e+02    3.26981e+00    4.36631e-06


DD  step 89334999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       89335000   178670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59205e+03    2.40891e+04    1.65365e+04    1.49405e+03   -4.17286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34621e+03    1.40727e+05    4.75000e+05   -2.77545e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97871e+04   -2.87117e+06    5.67092e+05   -2.30408e+06    9.75356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.08539e+02    9.83176e+01    4.51067e-06


DD  step 89339999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       89340000   178680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44443e+03    2.34625e+04    1.66907e+04    1.34870e+03   -4.30092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35162e+03    1.40873e+05    4.72310e+05   -2.76878e+04   -3.52923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93532e+04   -2.87138e+06    5.63773e+05   -2.30761e+06    9.75418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09035e+02   -2.07540e+02   -1.66237e+01    4.40731e-06


DD  step 89344999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       89345000   178690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67894e+03    2.34938e+04    1.66526e+04    1.44899e+03   -4.22218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31596e+03    1.41538e+05    4.69144e+05   -2.77731e+04   -3.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91724e+04   -2.87138e+06    5.66702e+05   -2.30468e+06    9.75487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.08818e+02   -3.79883e+01    4.45691e-06


DD  step 89349999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       89350000   178700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73527e+03    2.38186e+04    1.67249e+04    1.40824e+03   -4.30015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07146e+03    1.40764e+05    4.74950e+05   -2.77598e+04   -3.53376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94876e+04   -2.87286e+06    5.63533e+05   -2.30933e+06    9.75554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08904e+02   -2.08618e+02    4.22167e+01    4.49643e-06


DD  step 89354999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       89355000   178710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56395e+03    2.37661e+04    1.65281e+04    1.38798e+03   -4.23967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32494e+03    1.41239e+05    4.69473e+05   -2.77001e+04   -3.52362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95062e+04   -2.86777e+06    5.64258e+05   -2.30352e+06    9.75622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.07724e+02   -9.91674e+01    4.42311e-06


DD  step 89359999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       89360000   178720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25378e+03    2.40656e+04    1.66108e+04    1.40972e+03   -4.16733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21546e+03    1.41251e+05    4.72413e+05   -2.76713e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93282e+04   -2.86794e+06    5.68000e+05   -2.29994e+06    9.75691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.07293e+02   -1.30733e+01    4.38810e-06


DD  step 89364999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       89365000   178730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52471e+03    2.38438e+04    1.65735e+04    1.44433e+03   -4.22844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11937e+03    1.41193e+05    4.72333e+05   -2.77792e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96326e+04   -2.87130e+06    5.64736e+05   -2.30656e+06    9.75757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.08911e+02    8.60914e+01    4.32008e-06


DD  step 89369999  vol min/aver 0.711  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       89370000   178740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29788e+03    2.38067e+04    1.65909e+04    1.44541e+03   -4.24595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25759e+03    1.41435e+05    4.72043e+05   -2.77005e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96382e+04   -2.87172e+06    5.63712e+05   -2.30801e+06    9.75828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09002e+02   -2.07729e+02   -2.50933e+01    4.44017e-06


DD  step 89374999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       89375000   178750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76028e+03    2.40792e+04    1.66173e+04    1.34786e+03   -4.11922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24304e+03    1.41102e+05    4.72013e+05   -2.76785e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94235e+04   -2.86984e+06    5.66208e+05   -2.30364e+06    9.75901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.07400e+02   -6.44372e+01    4.39327e-06


DD  step 89379999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       89380000   178760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69746e+03    2.36740e+04    1.66897e+04    1.46317e+03   -4.34135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28982e+03    1.41447e+05    4.73442e+05   -2.77156e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95206e+04   -2.87202e+06    5.66612e+05   -2.30541e+06    9.75960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.07956e+02    2.18638e+01    4.37963e-06


DD  step 89384999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       89385000   178770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64339e+03    2.39226e+04    1.65477e+04    1.35781e+03   -4.22848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25382e+03    1.40636e+05    4.72773e+05   -2.76826e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93161e+04   -2.87014e+06    5.66251e+05   -2.30389e+06    9.76030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.07462e+02   -2.27969e+00    4.48056e-06


DD  step 89389999  vol min/aver 0.673  load imb.: force  4.3%  pme mesh/force 0.579
           Step           Time
       89390000   178780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28526e+03    2.40435e+04    1.67220e+04    1.40347e+03   -4.21951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13975e+03    1.41318e+05    4.72629e+05   -2.77265e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93966e+04   -2.87103e+06    5.64235e+05   -2.30680e+06    9.76094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09288e+02   -2.08119e+02   -1.20993e+01    4.44062e-06


DD  step 89394999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       89395000   178790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43831e+03    2.38807e+04    1.63634e+04    1.29227e+03   -4.24949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23642e+03    1.40503e+05    4.72302e+05   -2.76979e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94713e+04   -2.87082e+06    5.63529e+05   -2.30729e+06    9.76161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08901e+02   -2.07690e+02   -2.20573e+01    4.30855e-06


DD  step 89399999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       89400000   178800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45293e+03    2.40883e+04    1.64081e+04    1.46598e+03   -4.32398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25757e+03    1.41850e+05    4.75695e+05   -2.77153e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96040e+04   -2.86951e+06    5.65833e+05   -2.30368e+06    9.76229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.07951e+02    7.86096e+01    4.39566e-06


DD  step 89404999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       89405000   178810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44505e+03    2.43833e+04    1.66096e+04    1.40947e+03   -4.13539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27323e+03    1.40962e+05    4.68295e+05   -2.77252e+04   -3.52316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96194e+04   -2.86803e+06    5.65846e+05   -2.30218e+06    9.76295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.08100e+02   -6.33423e+01    4.41298e-06


DD  step 89409999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       89410000   178820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30034e+03    2.38119e+04    1.67115e+04    1.50351e+03   -4.14627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06990e+03    1.41550e+05    4.72903e+05   -2.76627e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94911e+04   -2.87280e+06    5.65225e+05   -2.30758e+06    9.76359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.07164e+02   -8.71747e+01    4.40517e-06


DD  step 89414999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       89415000   178830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57498e+03    2.42373e+04    1.64031e+04    1.38407e+03   -4.22812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28770e+03    1.41118e+05    4.75457e+05   -2.77008e+04   -3.53334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95589e+04   -2.87125e+06    5.65750e+05   -2.30550e+06    9.76434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.07735e+02    7.22525e+01    4.30669e-06


DD  step 89419999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       89420000   178840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52260e+03    2.42297e+04    1.66517e+04    1.47164e+03   -4.25526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26792e+03    1.41173e+05    4.72086e+05   -2.77297e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93603e+04   -2.86859e+06    5.67592e+05   -2.30100e+06    9.76492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11128e+02   -2.08167e+02    1.49973e+01    4.38612e-06


DD  step 89424999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       89425000   178850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24371e+03    2.43213e+04    1.65434e+04    1.36194e+03   -4.28869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24909e+03    1.41022e+05    4.72595e+05   -2.77614e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91892e+04   -2.87271e+06    5.65758e+05   -2.30695e+06    9.76562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.08643e+02   -8.86702e+00    4.49819e-06


DD  step 89429999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       89430000   178860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23131e+03    2.43259e+04    1.64988e+04    1.42314e+03   -4.35882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39949e+03    1.41205e+05    4.72191e+05   -2.77348e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95471e+04   -2.87260e+06    5.66347e+05   -2.30626e+06    9.76625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.08243e+02    1.98300e+01    4.43547e-06


DD  step 89434999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       89435000   178870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64645e+03    2.39756e+04    1.65712e+04    1.42117e+03   -4.17611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19936e+03    1.41221e+05    4.69885e+05   -2.76810e+04   -3.52586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95409e+04   -2.86925e+06    5.64828e+05   -2.30443e+06    9.76695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.07437e+02   -8.95180e+01    4.28379e-06


DD  step 89439999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       89440000   178880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32301e+03    2.37262e+04    1.65142e+04    1.40773e+03   -4.22281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32406e+03    1.41677e+05    4.70915e+05   -2.77196e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95062e+04   -2.87052e+06    5.66782e+05   -2.30374e+06    9.76758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.08016e+02    1.29012e+01    4.36140e-06


DD  step 89444999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       89445000   178890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81095e+03    2.42675e+04    1.63506e+04    1.38660e+03   -4.23467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22393e+03    1.41018e+05    4.71933e+05   -2.77109e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95043e+04   -2.86852e+06    5.63892e+05   -2.30463e+06    9.76830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.07886e+02   -1.51187e+01    4.53365e-06


DD  step 89449999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       89450000   178900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37744e+03    2.42789e+04    1.67666e+04    1.48475e+03   -4.23806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37578e+03    1.41268e+05    4.72105e+05   -2.76770e+04   -3.52592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95512e+04   -2.86662e+06    5.66862e+05   -2.29976e+06    9.76897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.07377e+02    5.31789e+00    4.37387e-06


DD  step 89454999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       89455000   178910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70297e+03    2.42011e+04    1.64716e+04    1.44130e+03   -4.17624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28642e+03    1.41220e+05    4.73897e+05   -2.77388e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92994e+04   -2.87176e+06    5.68335e+05   -2.30342e+06    9.76962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11536e+02   -2.08304e+02   -1.10346e+01    4.48002e-06

Writing checkpoint, step 89457150 at Thu Sep 14 15:31:54 2023



DD  step 89459999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       89460000   178920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60908e+03    2.38282e+04    1.68052e+04    1.51981e+03   -4.27711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27136e+03    1.41379e+05    4.71685e+05   -2.77533e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92546e+04   -2.87130e+06    5.64071e+05   -2.30722e+06    9.77031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.08522e+02   -3.21634e+01    4.27591e-06


DD  step 89464999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       89465000   178930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54646e+03    2.38451e+04    1.65988e+04    1.45227e+03   -4.32942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18846e+03    1.40603e+05    4.77134e+05   -2.77388e+04   -3.53545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94689e+04   -2.87268e+06    5.64810e+05   -2.30787e+06    9.77099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.08303e+02    8.58031e+01    4.44375e-06


DD  step 89469999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       89470000   178940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33095e+03    2.38203e+04    1.66606e+04    1.45835e+03   -4.27029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35282e+03    1.41610e+05    4.71449e+05   -2.77051e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95268e+04   -2.87025e+06    5.64916e+05   -2.30533e+06    9.77160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.07799e+02    6.64703e+00    4.26093e-06


DD  step 89474999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       89475000   178950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35267e+03    2.38910e+04    1.65120e+04    1.37745e+03   -4.20557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26085e+03    1.41677e+05    4.72244e+05   -2.77125e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93004e+04   -2.87201e+06    5.64390e+05   -2.30762e+06    9.77235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.07910e+02    3.98860e+00    4.40229e-06


DD  step 89479999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       89480000   178960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47670e+03    2.38777e+04    1.65989e+04    1.46803e+03   -4.32551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35032e+03    1.41320e+05    4.73666e+05   -2.77327e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97985e+04   -2.86945e+06    5.64977e+05   -2.30447e+06    9.77296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.08212e+02    9.23351e+01    4.30971e-06


DD  step 89484999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       89485000   178970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63199e+03    2.42112e+04    1.66379e+04    1.48233e+03   -4.22049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16947e+03    1.40923e+05    4.73175e+05   -2.77100e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91935e+04   -2.87176e+06    5.65926e+05   -2.30583e+06    9.77366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.07871e+02   -5.98610e+00    4.41126e-06


DD  step 89489999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       89490000   178980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37113e+03    2.40861e+04    1.66135e+04    1.43767e+03   -4.19665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34365e+03    1.40652e+05    4.71913e+05   -2.77101e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95130e+04   -2.86844e+06    5.64746e+05   -2.30369e+06    9.77432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.07874e+02   -1.83815e+01    4.26593e-06


DD  step 89494999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       89495000   178990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84665e+03    2.39166e+04    1.66680e+04    1.39941e+03   -4.25931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16253e+03    1.40762e+05    4.73808e+05   -2.77370e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92644e+04   -2.87275e+06    5.64704e+05   -2.30804e+06    9.77499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.08277e+02   -3.18489e+01    4.39231e-06


DD  step 89499999  vol min/aver 0.668  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       89500000   179000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55238e+03    2.43168e+04    1.64167e+04    1.46821e+03   -4.27817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19251e+03    1.40905e+05    4.72666e+05   -2.77568e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94456e+04   -2.87160e+06    5.66201e+05   -2.30540e+06    9.77565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.08574e+02    1.17314e+00    4.28867e-06


DD  step 89504999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       89505000   179010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57527e+03    2.37538e+04    1.62585e+04    1.38065e+03   -4.23567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35732e+03    1.41361e+05    4.74485e+05   -2.77300e+04   -3.53321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96017e+04   -2.87240e+06    5.63803e+05   -2.30860e+06    9.77630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09051e+02   -2.08172e+02    4.82207e+01    4.27935e-06


DD  step 89509999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       89510000   179020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56594e+03    2.38549e+04    1.64712e+04    1.47137e+03   -4.23324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32995e+03    1.41514e+05    4.75169e+05   -2.76989e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95465e+04   -2.87066e+06    5.67031e+05   -2.30363e+06    9.77696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10821e+02   -2.07705e+02    6.59552e+01    4.39969e-06


DD  step 89514999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       89515000   179030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40391e+03    2.41051e+04    1.65669e+04    1.36912e+03   -4.35469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27295e+03    1.41298e+05    4.74232e+05   -2.77241e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93936e+04   -2.87126e+06    5.64522e+05   -2.30674e+06    9.77765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.08083e+02    4.22290e+01    4.19939e-06


DD  step 89519999  vol min/aver 0.706  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       89520000   179040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52077e+03    2.39534e+04    1.66260e+04    1.39862e+03   -4.19091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33461e+03    1.41691e+05    4.69845e+05   -2.76763e+04   -3.52347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94602e+04   -2.86651e+06    5.66588e+05   -2.29992e+06    9.77831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07368e+02   -6.65319e+01    4.43239e-06


DD  step 89524999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       89525000   179050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39075e+03    2.36915e+04    1.66913e+04    1.44132e+03   -4.19491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35045e+03    1.41371e+05    4.75020e+05   -2.76967e+04   -3.53440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93192e+04   -2.87302e+06    5.65632e+05   -2.30739e+06    9.77894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.07672e+02    4.48531e+01    4.43100e-06


DD  step 89529999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       89530000   179060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79644e+03    2.40385e+04    1.65985e+04    1.34700e+03   -4.34971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30913e+03    1.41368e+05    4.72674e+05   -2.76716e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94417e+04   -2.87026e+06    5.63777e+05   -2.30648e+06    9.77963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09037e+02   -2.07297e+02   -5.26395e+01    4.26350e-06


DD  step 89534999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       89535000   179070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30658e+03    2.39228e+04    1.66546e+04    1.47444e+03   -4.35625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29122e+03    1.42149e+05    4.74585e+05   -2.76861e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94784e+04   -2.87160e+06    5.66361e+05   -2.30524e+06    9.78031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.07514e+02    8.50700e+00    4.40354e-06


DD  step 89539999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       89540000   179080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35874e+03    2.40664e+04    1.64148e+04    1.35541e+03   -4.18587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26015e+03    1.41536e+05    4.76192e+05   -2.76855e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95297e+04   -2.86957e+06    5.66063e+05   -2.30351e+06    9.78100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.07505e+02    1.37117e+02    4.40842e-06


DD  step 89544999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       89545000   179090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50758e+03    2.38859e+04    1.64111e+04    1.43475e+03   -4.17138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30587e+03    1.41366e+05    4.75886e+05   -2.77162e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94015e+04   -2.87139e+06    5.65773e+05   -2.30562e+06    9.78165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.07966e+02    5.04364e+01    4.26596e-06


DD  step 89549999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       89550000   179100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50954e+03    2.36153e+04    1.63636e+04    1.39001e+03   -4.10551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34431e+03    1.41343e+05    4.73344e+05   -2.77450e+04   -3.53288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91984e+04   -2.87363e+06    5.65674e+05   -2.30795e+06    9.78231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.08397e+02    3.37943e+01    4.39743e-06


DD  step 89554999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       89555000   179110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54902e+03    2.42619e+04    1.65824e+04    1.36225e+03   -4.23967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13002e+03    1.41451e+05    4.72581e+05   -2.77148e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96065e+04   -2.87228e+06    5.67750e+05   -2.30453e+06    9.78301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11215e+02   -2.07943e+02   -3.25907e+01    4.42957e-06


DD  step 89559999  vol min/aver 0.690  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       89560000   179120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63868e+03    2.34839e+04    1.64157e+04    1.46607e+03   -4.28473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31946e+03    1.41737e+05    4.69256e+05   -2.76940e+04   -3.52435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95174e+04   -2.86850e+06    5.64427e+05   -2.30407e+06    9.78365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07632e+02   -9.25239e+01    4.30300e-06


DD  step 89564999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       89565000   179130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47365e+03    2.46032e+04    1.64859e+04    1.40174e+03   -4.22314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17330e+03    1.40988e+05    4.72524e+05   -2.77094e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94152e+04   -2.87367e+06    5.66901e+05   -2.30677e+06    9.78434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.07863e+02   -3.49114e+01    4.28772e-06


DD  step 89569999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       89570000   179140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56833e+03    2.36720e+04    1.65670e+04    1.48634e+03   -4.26251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16525e+03    1.41887e+05    4.74047e+05   -2.77093e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.87007e+06    5.64802e+05   -2.30527e+06    9.78496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.07861e+02    2.53904e+01    4.48784e-06


DD  step 89574999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       89575000   179150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68377e+03    2.36592e+04    1.66592e+04    1.42153e+03   -4.23308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12884e+03    1.41738e+05    4.73209e+05   -2.77060e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95449e+04   -2.87127e+06    5.67032e+05   -2.30424e+06    9.78566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.07812e+02   -3.04465e+01    4.45057e-06


DD  step 89579999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       89580000   179160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14899e+03    2.39219e+04    1.65651e+04    1.36842e+03   -4.13965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27495e+03    1.41911e+05    4.67517e+05   -2.76931e+04   -3.52622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.87177e+06    5.64283e+05   -2.30749e+06    9.78630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.07620e+02   -1.06232e+02    4.47837e-06


DD  step 89584999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       89585000   179170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38180e+03    2.41327e+04    1.65455e+04    1.50508e+03   -4.25390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39137e+03    1.41300e+05    4.70628e+05   -2.77833e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92880e+04   -2.87026e+06    5.66057e+05   -2.30420e+06    9.78701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.08972e+02   -2.24121e+00    4.26382e-06

Writing checkpoint, step 89587400 at Thu Sep 14 15:46:54 2023



DD  step 89589999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       89590000   179180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26876e+03    2.38981e+04    1.64993e+04    1.44253e+03   -4.25193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37383e+03    1.41269e+05    4.75413e+05   -2.77364e+04   -3.53470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95950e+04   -2.87293e+06    5.66360e+05   -2.30657e+06    9.78764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.08268e+02    7.62920e+01    4.27944e-06


DD  step 89594999  vol min/aver 0.709  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       89595000   179190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49642e+03    2.41238e+04    1.66839e+04    1.40639e+03   -4.19710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32031e+03    1.41719e+05    4.71404e+05   -2.76365e+04   -3.52499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97842e+04   -2.86589e+06    5.64666e+05   -2.30122e+06    9.78834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.06772e+02   -2.87399e+01    4.39953e-06


DD  step 89599999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.551
           Step           Time
       89600000   179200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08535e+03    2.43627e+04    1.65299e+04    1.46863e+03   -4.36081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25852e+03    1.41339e+05    4.73729e+05   -2.77309e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96567e+04   -2.86983e+06    5.66322e+05   -2.30351e+06    9.78903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.08185e+02    4.25395e+01    4.32172e-06


DD  step 89604999  vol min/aver 0.722  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       89605000   179210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36251e+03    2.37752e+04    1.64177e+04    1.47889e+03   -4.20150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40475e+03    1.41194e+05    4.72465e+05   -2.77241e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94489e+04   -2.87076e+06    5.65664e+05   -2.30510e+06    9.78966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.08084e+02    5.98587e+01    4.28254e-06


DD  step 89609999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       89610000   179220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59279e+03    2.40544e+04    1.65119e+04    1.36109e+03   -4.15939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19928e+03    1.41181e+05    4.73560e+05   -2.76675e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93258e+04   -2.87046e+06    5.64627e+05   -2.30583e+06    9.79041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.07235e+02   -1.69395e+01    4.27580e-06


DD  step 89614999  vol min/aver 0.708  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       89615000   179230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51239e+03    2.42732e+04    1.67641e+04    1.40375e+03   -4.31295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21590e+03    1.41318e+05    4.70263e+05   -2.76852e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96207e+04   -2.87099e+06    5.64826e+05   -2.30616e+06    9.79110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.07500e+02   -1.28185e+02    4.36234e-06


DD  step 89619999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       89620000   179240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52032e+03    2.38651e+04    1.62839e+04    1.44460e+03   -4.28915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26132e+03    1.40872e+05    4.74334e+05   -2.77579e+04   -3.53359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92698e+04   -2.87379e+06    5.62310e+05   -2.31148e+06    9.79173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08233e+02   -2.08590e+02    4.54909e+00    4.45510e-06


DD  step 89624999  vol min/aver 0.690  load imb.: force 12.4%  pme mesh/force 0.794
           Step           Time
       89625000   179250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30243e+03    2.41507e+04    1.67265e+04    1.40911e+03   -4.45958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23143e+03    1.41130e+05    4.72296e+05   -2.76882e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96447e+04   -2.87020e+06    5.65117e+05   -2.30508e+06    9.79238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07545e+02    6.91072e+00    4.34201e-06


DD  step 89629999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       89630000   179260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45450e+03    2.38102e+04    1.65183e+04    1.46913e+03   -4.26282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28285e+03    1.41858e+05    4.72645e+05   -2.76939e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95458e+04   -2.87138e+06    5.64672e+05   -2.30671e+06    9.79306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.07631e+02   -3.22843e+01    4.22138e-06


DD  step 89634999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       89635000   179270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34799e+03    2.42213e+04    1.65816e+04    1.38753e+03   -4.21243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26589e+03    1.40962e+05    4.72571e+05   -2.76960e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92450e+04   -2.87041e+06    5.66294e+05   -2.30411e+06    9.79374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.07662e+02   -4.23218e-01    4.38505e-06


DD  step 89639999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       89640000   179280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04897e+03    2.41342e+04    1.66001e+04    1.47157e+03   -4.14840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39338e+03    1.41398e+05    4.70475e+05   -2.77477e+04   -3.52676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94386e+04   -2.86970e+06    5.65471e+05   -2.30423e+06    9.79445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.08437e+02   -1.71767e+01    4.42353e-06


DD  step 89644999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       89645000   179290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43374e+03    2.38102e+04    1.66865e+04    1.49381e+03   -4.27049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20334e+03    1.41297e+05    4.71787e+05   -2.76823e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95018e+04   -2.87060e+06    5.67347e+05   -2.30325e+06    9.79508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10994e+02   -2.07457e+02   -2.35286e+01    4.42640e-06


DD  step 89649999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       89650000   179300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57129e+03    2.38327e+04    1.63209e+04    1.34970e+03   -4.09029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22730e+03    1.41421e+05    4.73626e+05   -2.77294e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94252e+04   -2.87122e+06    5.64635e+05   -2.30658e+06    9.79574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.08163e+02    2.25821e+00    4.28921e-06


DD  step 89654999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       89655000   179310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77368e+03    2.39766e+04    1.64246e+04    1.33643e+03   -4.08185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21020e+03    1.41199e+05    4.71447e+05   -2.77283e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95147e+04   -2.86907e+06    5.64365e+05   -2.30470e+06    9.79645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.08146e+02   -3.11485e+01    4.33065e-06


DD  step 89659999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       89660000   179320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62876e+03    2.39513e+04    1.65518e+04    1.41214e+03   -4.21183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34457e+03    1.40811e+05    4.70405e+05   -2.77025e+04   -3.52612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94583e+04   -2.86947e+06    5.64568e+05   -2.30490e+06    9.79712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.07759e+02   -3.21358e+00    4.33351e-06


DD  step 89664999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       89665000   179330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39640e+03    2.38437e+04    1.64956e+04    1.37798e+03   -4.25043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35275e+03    1.41542e+05    4.74073e+05   -2.76846e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94259e+04   -2.87042e+06    5.66770e+05   -2.30365e+06    9.79775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.07491e+02    3.22789e+01    4.61681e-06


DD  step 89669999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       89670000   179340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33350e+03    2.37518e+04    1.65932e+04    1.37964e+03   -4.10477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14147e+03    1.41338e+05    4.74578e+05   -2.77130e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95894e+04   -2.87022e+06    5.65163e+05   -2.30505e+06    9.79843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.07917e+02    5.22294e+01    4.57774e-06


DD  step 89674999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       89675000   179350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72792e+03    2.43773e+04    1.66824e+04    1.46941e+03   -4.22460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13620e+03    1.41353e+05    4.72143e+05   -2.77218e+04   -3.52839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96012e+04   -2.86884e+06    5.65890e+05   -2.30295e+06    9.79918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.08048e+02   -5.00547e+01    4.31566e-06


DD  step 89679999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       89680000   179360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54355e+03    2.38047e+04    1.63302e+04    1.36540e+03   -4.23632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28629e+03    1.41655e+05    4.69218e+05   -2.77490e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96859e+04   -2.87315e+06    5.63973e+05   -2.30918e+06    9.79974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.08456e+02   -8.67768e+01    4.32509e-06


DD  step 89684999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       89685000   179370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50601e+03    2.42467e+04    1.66274e+04    1.47801e+03   -4.12808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21870e+03    1.41650e+05    4.69127e+05   -2.77127e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95809e+04   -2.86967e+06    5.65669e+05   -2.30401e+06    9.80044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.07912e+02   -8.12183e+01    4.29813e-06


DD  step 89689999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       89690000   179380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52500e+03    2.35596e+04    1.66856e+04    1.42178e+03   -4.08240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37724e+03    1.41380e+05    4.73449e+05   -2.77063e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94195e+04   -2.87005e+06    5.64216e+05   -2.30583e+06    9.80113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.07817e+02    2.42267e+01    4.32360e-06


DD  step 89694999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       89695000   179390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50032e+03    2.38210e+04    1.63714e+04    1.41691e+03   -4.05850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30752e+03    1.42009e+05    4.72361e+05   -2.77454e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96781e+04   -2.86743e+06    5.68274e+05   -2.29915e+06    9.80171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11502e+02   -2.08402e+02    9.01314e+01    4.40531e-06


DD  step 89699999  vol min/aver 0.661  load imb.: force  1.8%  pme mesh/force 0.554
           Step           Time
       89700000   179400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47002e+03    2.40292e+04    1.66591e+04    1.53871e+03   -4.24253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33253e+03    1.41530e+05    4.71656e+05   -2.77148e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93931e+04   -2.86963e+06    5.66178e+05   -2.30345e+06    9.80239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.07943e+02    2.00321e+01    4.31429e-06


DD  step 89704999  vol min/aver 0.661  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       89705000   179410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59334e+03    2.40062e+04    1.65431e+04    1.45105e+03   -4.32310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24421e+03    1.41505e+05    4.73562e+05   -2.76802e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97747e+04   -2.86785e+06    5.63565e+05   -2.30428e+06    9.80306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08921e+02   -2.07426e+02    2.88502e+01    4.50130e-06


DD  step 89709999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       89710000   179420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24054e+03    2.40618e+04    1.64904e+04    1.45797e+03   -4.21210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28301e+03    1.41638e+05    4.74530e+05   -2.77676e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91714e+04   -2.87036e+06    5.66743e+05   -2.30362e+06    9.80371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.08736e+02    7.43169e+01    4.23213e-06


DD  step 89714999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       89715000   179430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44808e+03    2.40874e+04    1.66877e+04    1.42259e+03   -4.29580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33089e+03    1.41085e+05    4.71471e+05   -2.76918e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94568e+04   -2.86955e+06    5.65472e+05   -2.30407e+06    9.80442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.07599e+02   -4.25241e+01    4.31852e-06

Writing checkpoint, step 89717600 at Thu Sep 14 16:01:54 2023



DD  step 89719999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       89720000   179440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49023e+03    2.38571e+04    1.67241e+04    1.43850e+03   -4.13836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28461e+03    1.41368e+05    4.73170e+05   -2.76910e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93300e+04   -2.87261e+06    5.65075e+05   -2.30754e+06    9.80510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.07588e+02    2.57315e+01    4.46143e-06


DD  step 89724999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       89725000   179450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81291e+03    2.38612e+04    1.68324e+04    1.45817e+03   -4.14546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10040e+03    1.41508e+05    4.71233e+05   -2.76881e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97328e+04   -2.86829e+06    5.65574e+05   -2.30271e+06    9.80576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.07544e+02   -7.69197e+01    4.33208e-06


DD  step 89729999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       89730000   179460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81287e+03    2.35279e+04    1.65054e+04    1.53316e+03   -4.09255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21290e+03    1.41469e+05    4.74217e+05   -2.77291e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94383e+04   -2.87193e+06    5.65691e+05   -2.30624e+06    9.80645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.08158e+02    8.87569e+00    4.26683e-06


DD  step 89734999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       89735000   179470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60502e+03    2.35180e+04    1.64053e+04    1.53122e+03   -4.04353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31822e+03    1.41390e+05    4.70643e+05   -2.76826e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93369e+04   -2.87151e+06    5.65888e+05   -2.30562e+06    9.80708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.07462e+02   -8.94797e+01    4.31190e-06


DD  step 89739999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       89740000   179480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32949e+03    2.41943e+04    1.64635e+04    1.36276e+03   -4.11073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29092e+03    1.41857e+05    4.71654e+05   -2.76740e+04   -3.52700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93680e+04   -2.86827e+06    5.66062e+05   -2.30220e+06    9.80778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.07333e+02   -7.18201e-01    4.44291e-06


DD  step 89744999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       89745000   179490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76785e+03    2.40317e+04    1.66022e+04    1.52455e+03   -4.27375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22422e+03    1.41263e+05    4.72464e+05   -2.77227e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95875e+04   -2.86890e+06    5.67655e+05   -2.30124e+06    9.80843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.08062e+02   -3.47705e+00    4.36605e-06


DD  step 89749999  vol min/aver 0.667  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       89750000   179500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76172e+03    2.41482e+04    1.64497e+04    1.40168e+03   -4.35318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19559e+03    1.41120e+05    4.68583e+05   -2.76654e+04   -3.52437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95020e+04   -2.86922e+06    5.66324e+05   -2.30290e+06    9.80910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.07204e+02   -1.22822e+02    4.54350e-06


DD  step 89754999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       89755000   179510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49356e+03    2.41960e+04    1.66368e+04    1.36151e+03   -4.24122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21729e+03    1.41533e+05    4.71035e+05   -2.76823e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96579e+04   -2.87056e+06    5.65092e+05   -2.30547e+06    9.80980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.07458e+02   -7.69151e+01    4.44331e-06


DD  step 89759999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       89760000   179520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67087e+03    2.41959e+04    1.66218e+04    1.51530e+03   -4.34263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26367e+03    1.41424e+05    4.69250e+05   -2.76616e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.86987e+06    5.68828e+05   -2.30104e+06    9.81041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11806e+02   -2.07148e+02   -1.54105e+02    4.50927e-06


DD  step 89764999  vol min/aver 0.681  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       89765000   179530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61582e+03    2.35961e+04    1.66384e+04    1.45639e+03   -4.28226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21825e+03    1.41369e+05    4.74841e+05   -2.77253e+04   -3.53420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94761e+04   -2.87300e+06    5.66136e+05   -2.30686e+06    9.81108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.08101e+02    3.44229e+01    4.41511e-06


DD  step 89769999  vol min/aver 0.700  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       89770000   179540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55480e+03    2.41035e+04    1.66744e+04    1.44522e+03   -4.29919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19658e+03    1.42103e+05    4.72083e+05   -2.76974e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93597e+04   -2.86722e+06    5.64155e+05   -2.30307e+06    9.81180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09244e+02   -2.07683e+02   -6.77383e+01    4.27663e-06


DD  step 89774999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       89775000   179550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44196e+03    2.41203e+04    1.65220e+04    1.38173e+03   -4.20975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24359e+03    1.41913e+05    4.72180e+05   -2.76487e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95696e+04   -2.86901e+06    5.63976e+05   -2.30504e+06    9.81246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09147e+02   -2.06955e+02   -2.22685e+01    4.40394e-06


DD  step 89779999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       89780000   179560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60149e+03    2.39503e+04    1.67798e+04    1.46690e+03   -4.30120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15095e+03    1.41484e+05    4.71658e+05   -2.77725e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94691e+04   -2.87067e+06    5.64518e+05   -2.30616e+06    9.81315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09444e+02   -2.08810e+02    2.23100e+01    4.42893e-06


DD  step 89784999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       89785000   179570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41378e+03    2.38125e+04    1.63378e+04    1.30826e+03   -4.17184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30386e+03    1.41009e+05    4.72156e+05   -2.77277e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92073e+04   -2.87380e+06    5.64827e+05   -2.30898e+06    9.81378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.08137e+02   -1.69521e+01    4.39321e-06


DD  step 89789999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       89790000   179580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40736e+03    2.42137e+04    1.65708e+04    1.42108e+03   -4.27445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30905e+03    1.41326e+05    4.72462e+05   -2.77268e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93824e+04   -2.87000e+06    5.66037e+05   -2.30396e+06    9.81451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.08124e+02   -5.43555e+00    4.31316e-06


DD  step 89794999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       89795000   179590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49946e+03    2.39875e+04    1.65660e+04    1.46276e+03   -4.28658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14112e+03    1.41371e+05    4.74769e+05   -2.76902e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96448e+04   -2.86984e+06    5.64736e+05   -2.30510e+06    9.81513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.07575e+02    4.65486e+01    4.41380e-06


DD  step 89799999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       89800000   179600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53432e+03    2.38017e+04    1.66313e+04    1.44739e+03   -4.20554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32345e+03    1.41183e+05    4.69866e+05   -2.76861e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97751e+04   -2.86833e+06    5.66789e+05   -2.30154e+06    9.81585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10689e+02   -2.07514e+02   -6.61785e+01    4.33642e-06


DD  step 89804999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       89805000   179610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44758e+03    2.40255e+04    1.65656e+04    1.39606e+03   -4.32488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19225e+03    1.41308e+05    4.70469e+05   -2.77660e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94734e+04   -2.87210e+06    5.67688e+05   -2.30441e+06    9.81653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11181e+02   -2.08711e+02   -7.29253e+00    4.30022e-06


DD  step 89809999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       89810000   179620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59521e+03    2.41048e+04    1.65925e+04    1.40029e+03   -4.30997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22583e+03    1.41262e+05    4.70153e+05   -2.77340e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94048e+04   -2.86931e+06    5.64731e+05   -2.30458e+06    9.81715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09560e+02   -2.08231e+02   -2.56035e+01    4.37199e-06


DD  step 89814999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       89815000   179630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47710e+03    2.42407e+04    1.63883e+04    1.37643e+03   -4.17405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25891e+03    1.41151e+05    4.71400e+05   -2.76674e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97446e+04   -2.87060e+06    5.65740e+05   -2.30486e+06    9.81785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.07235e+02   -4.07046e+01    4.37790e-06


DD  step 89819999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       89820000   179640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79340e+03    2.40644e+04    1.68139e+04    1.46773e+03   -4.34098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15785e+03    1.41136e+05    4.71532e+05   -2.77020e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94511e+04   -2.86898e+06    5.68072e+05   -2.30091e+06    9.81853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11392e+02   -2.07752e+02   -3.21016e+01    4.28102e-06


DD  step 89824999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       89825000   179650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66547e+03    2.40712e+04    1.65216e+04    1.38104e+03   -4.29604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26859e+03    1.41447e+05    4.71496e+05   -2.76899e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94855e+04   -2.87375e+06    5.64412e+05   -2.30933e+06    9.81926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.07570e+02   -7.41523e+01    4.37740e-06


DD  step 89829999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       89830000   179660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38249e+03    2.40746e+04    1.65675e+04    1.50451e+03   -4.26812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26144e+03    1.41063e+05    4.71698e+05   -2.77243e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93395e+04   -2.87273e+06    5.63733e+05   -2.30900e+06    9.81993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09013e+02   -2.08086e+02   -3.25645e+01    4.29790e-06


DD  step 89834999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       89835000   179670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53786e+03    2.40868e+04    1.66645e+04    1.47254e+03   -4.28342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21754e+03    1.41426e+05    4.69943e+05   -2.77105e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94583e+04   -2.86852e+06    5.65587e+05   -2.30294e+06    9.82059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.07880e+02   -2.77589e+01    4.37163e-06


DD  step 89839999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       89840000   179680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21331e+03    2.36109e+04    1.65860e+04    1.43800e+03   -4.36823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37600e+03    1.41610e+05    4.74492e+05   -2.77378e+04   -3.53435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94081e+04   -2.87372e+06    5.63450e+05   -2.31027e+06    9.82125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08858e+02   -2.08289e+02    6.30309e+01    4.24977e-06


DD  step 89844999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       89845000   179690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34400e+03    2.42664e+04    1.66133e+04    1.48424e+03   -4.37338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36761e+03    1.40959e+05    4.70686e+05   -2.77478e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93521e+04   -2.87445e+06    5.66286e+05   -2.30816e+06    9.82188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.08438e+02   -4.73802e+01    4.32949e-06

Writing checkpoint, step 89847800 at Thu Sep 14 16:16:54 2023



DD  step 89849999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       89850000   179700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50924e+03    2.40533e+04    1.64881e+04    1.42930e+03   -4.20029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25357e+03    1.41610e+05    4.72746e+05   -2.77561e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95485e+04   -2.87191e+06    5.66393e+05   -2.30552e+06    9.82260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.08564e+02   -1.67941e+01    4.32341e-06


DD  step 89854999  vol min/aver 0.675  load imb.: force  4.3%  pme mesh/force 0.603
           Step           Time
       89855000   179710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71238e+03    2.39034e+04    1.65941e+04    1.40546e+03   -4.22163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19258e+03    1.41567e+05    4.74360e+05   -2.77461e+04   -3.53454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94774e+04   -2.87329e+06    5.66259e+05   -2.30703e+06    9.82327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.08413e+02    4.24462e+01    4.28526e-06


DD  step 89859999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       89860000   179720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58250e+03    2.39588e+04    1.64150e+04    1.42212e+03   -4.19162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13023e+03    1.41180e+05    4.71401e+05   -2.77017e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92510e+04   -2.87391e+06    5.64235e+05   -2.30968e+06    9.82393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09289e+02   -2.07747e+02   -1.13422e+02    4.23945e-06


DD  step 89864999  vol min/aver 0.691  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       89865000   179730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64205e+03    2.41908e+04    1.66440e+04    1.40218e+03   -4.12980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23535e+03    1.41169e+05    4.70119e+05   -2.77208e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93917e+04   -2.87170e+06    5.67271e+05   -2.30442e+06    9.82457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10953e+02   -2.08034e+02   -9.83633e+01    4.34925e-06


DD  step 89869999  vol min/aver 0.694  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       89870000   179740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71487e+03    2.40084e+04    1.66554e+04    1.41115e+03   -4.33268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31374e+03    1.41165e+05    4.72445e+05   -2.76746e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93919e+04   -2.86919e+06    5.66692e+05   -2.30249e+06    9.82522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.07341e+02    1.94091e+01    4.33733e-06


DD  step 89874999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       89875000   179750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72008e+03    2.42888e+04    1.66484e+04    1.32618e+03   -4.30591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25170e+03    1.41044e+05    4.73161e+05   -2.76857e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96404e+04   -2.86951e+06    5.66894e+05   -2.30262e+06    9.82587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10746e+02   -2.07508e+02   -2.33142e+01    4.39877e-06


DD  step 89879999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       89880000   179760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64592e+03    2.39196e+04    1.67188e+04    1.42596e+03   -4.23949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21746e+03    1.41677e+05    4.74490e+05   -2.77360e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96157e+04   -2.87010e+06    5.65539e+05   -2.30456e+06    9.82657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.08261e+02    3.05157e+01    4.29352e-06


DD  step 89884999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       89885000   179770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56872e+03    2.34882e+04    1.66494e+04    1.41971e+03   -4.23713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25161e+03    1.41689e+05    4.70250e+05   -2.76880e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93590e+04   -2.87068e+06    5.65393e+05   -2.30529e+06    9.82721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.07542e+02   -9.44390e+01    4.36408e-06


DD  step 89889999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       89890000   179780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76161e+03    2.44330e+04    1.68089e+04    1.35753e+03   -4.18891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21351e+03    1.41401e+05    4.75379e+05   -2.77233e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94651e+04   -2.86908e+06    5.66848e+05   -2.30224e+06    9.82792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.08071e+02    9.44419e+01    4.37193e-06


DD  step 89894999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       89895000   179790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62107e+03    2.40192e+04    1.67657e+04    1.39522e+03   -4.16769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30409e+03    1.41384e+05    4.69731e+05   -2.77116e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95733e+04   -2.87017e+06    5.64801e+05   -2.30537e+06    9.82864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.07896e+02   -6.55987e+01    4.35920e-06


DD  step 89899999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       89900000   179800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61475e+03    2.38889e+04    1.66399e+04    1.38408e+03   -4.23215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07011e+03    1.41528e+05    4.72404e+05   -2.77255e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93729e+04   -2.87312e+06    5.65366e+05   -2.30775e+06    9.82925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.08104e+02   -2.08450e+01    4.34905e-06


DD  step 89904999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       89905000   179810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36778e+03    2.40029e+04    1.65233e+04    1.34455e+03   -4.25165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28303e+03    1.41797e+05    4.72847e+05   -2.76839e+04   -3.53264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94765e+04   -2.87294e+06    5.63745e+05   -2.30919e+06    9.82997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09020e+02   -2.07481e+02   -5.05510e+01    4.31379e-06


DD  step 89909999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       89910000   179820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44780e+03    2.44404e+04    1.65789e+04    1.36207e+03   -4.16870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19893e+03    1.41428e+05    4.75186e+05   -2.77053e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.87005e+06    5.64854e+05   -2.30520e+06    9.83063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.07802e+02    2.54170e+01    4.32871e-06


DD  step 89914999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.545
           Step           Time
       89915000   179830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47676e+03    2.43340e+04    1.67414e+04    1.46581e+03   -4.24514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25186e+03    1.41423e+05    4.73596e+05   -2.77165e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92190e+04   -2.87163e+06    5.66852e+05   -2.30478e+06    9.83126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.07970e+02   -2.40384e+00    4.34864e-06


DD  step 89919999  vol min/aver 0.703  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       89920000   179840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54946e+03    2.43991e+04    1.65619e+04    1.53165e+03   -4.33514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26889e+03    1.41345e+05    4.71265e+05   -2.77368e+04   -3.52639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96167e+04   -2.86792e+06    5.65069e+05   -2.30285e+06    9.83197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.08273e+02    2.39742e+01    4.49408e-06


DD  step 89924999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       89925000   179850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68226e+03    2.39549e+04    1.66592e+04    1.38195e+03   -4.28430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09100e+03    1.41546e+05    4.73009e+05   -2.77084e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96016e+04   -2.87289e+06    5.66165e+05   -2.30672e+06    9.83259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.07848e+02   -4.45147e+01    4.22665e-06


DD  step 89929999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       89930000   179860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41245e+03    2.41215e+04    1.66171e+04    1.42545e+03   -4.27395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15866e+03    1.41689e+05    4.74103e+05   -2.77118e+04   -3.53288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93612e+04   -2.87198e+06    5.66412e+05   -2.30556e+06    9.83325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07899e+02    3.71024e+01    4.28773e-06


DD  step 89934999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       89935000   179870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42000e+03    2.36952e+04    1.68804e+04    1.47309e+03   -4.17718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16917e+03    1.41311e+05    4.74454e+05   -2.77507e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94592e+04   -2.86972e+06    5.66412e+05   -2.30331e+06    9.83389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.08483e+02    7.98476e+01    4.41711e-06


DD  step 89939999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       89940000   179880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51715e+03    2.40082e+04    1.65974e+04    1.48842e+03   -4.17448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26673e+03    1.41567e+05    4.75849e+05   -2.77437e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93837e+04   -2.87126e+06    5.65656e+05   -2.30560e+06    9.83455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.08377e+02    1.00008e+02    4.35702e-06


DD  step 89944999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       89945000   179890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47269e+03    2.41938e+04    1.64979e+04    1.48888e+03   -4.21917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15130e+03    1.41602e+05    4.73952e+05   -2.76898e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94641e+04   -2.87082e+06    5.65325e+05   -2.30549e+06    9.83523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.07570e+02   -2.02911e+00    4.27874e-06


DD  step 89949999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       89950000   179900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90224e+03    2.38814e+04    1.65874e+04    1.38962e+03   -4.18666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21943e+03    1.41671e+05    4.71625e+05   -2.77236e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95976e+04   -2.86996e+06    5.65499e+05   -2.30446e+06    9.83592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.08075e+02   -4.76233e+00    4.33422e-06


DD  step 89954999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       89955000   179910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42066e+03    2.38841e+04    1.62970e+04    1.45787e+03   -4.23842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32061e+03    1.41727e+05    4.71668e+05   -2.77490e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95286e+04   -2.87470e+06    5.67964e+05   -2.30673e+06    9.83657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11332e+02   -2.08457e+02   -2.77989e+01    4.39199e-06


DD  step 89959999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       89960000   179920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83959e+03    2.39386e+04    1.63508e+04    1.41803e+03   -4.25233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12854e+03    1.41556e+05    4.69081e+05   -2.76737e+04   -3.52498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94389e+04   -2.86915e+06    5.64758e+05   -2.30440e+06    9.83732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.07329e+02   -9.92904e+01    4.29572e-06


DD  step 89964999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       89965000   179930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43787e+03    2.40587e+04    1.64888e+04    1.37556e+03   -4.19829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31637e+03    1.41658e+05    4.71866e+05   -2.77395e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94366e+04   -2.87030e+06    5.67452e+05   -2.30285e+06    9.83794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.08315e+02    3.23099e+01    4.34361e-06


DD  step 89969999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       89970000   179940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18897e+03    2.38656e+04    1.63275e+04    1.48077e+03   -4.17383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18538e+03    1.41796e+05    4.72806e+05   -2.76825e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93514e+04   -2.87110e+06    5.64470e+05   -2.30663e+06    9.83857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.07460e+02    1.43972e+01    4.28209e-06


DD  step 89974999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       89975000   179950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43986e+03    2.37646e+04    1.67046e+04    1.42044e+03   -4.28606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29099e+03    1.41531e+05    4.74338e+05   -2.77406e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94362e+04   -2.87124e+06    5.67008e+05   -2.30423e+06    9.83924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.08330e+02    5.71559e+01    4.45471e-06

Writing checkpoint, step 89978050 at Thu Sep 14 16:31:54 2023



DD  step 89979999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.593
           Step           Time
       89980000   179960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34563e+03    2.41899e+04    1.62821e+04    1.42288e+03   -4.21166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22918e+03    1.41589e+05    4.71002e+05   -2.77434e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92116e+04   -2.87144e+06    5.63780e+05   -2.30766e+06    9.83994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09039e+02   -2.08373e+02    1.56852e+01    4.26486e-06


DD  step 89984999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       89985000   179970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27064e+03    2.39162e+04    1.66141e+04    1.38889e+03   -4.25369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26827e+03    1.41425e+05    4.72503e+05   -2.76993e+04   -3.53202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94004e+04   -2.87318e+06    5.64924e+05   -2.30826e+06    9.84059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.07711e+02   -2.95511e+01    4.19875e-06


DD  step 89989999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       89990000   179980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62743e+03    2.33978e+04    1.65416e+04    1.46818e+03   -4.22165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15002e+03    1.41198e+05    4.69059e+05   -2.77001e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96050e+04   -2.87346e+06    5.61740e+05   -2.31172e+06    9.84125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07921e+02   -2.07724e+02   -1.64107e+02    4.35116e-06


DD  step 89994999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       89995000   179990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61349e+03    2.35799e+04    1.66566e+04    1.46457e+03   -4.17347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21061e+03    1.41380e+05    4.74162e+05   -2.77459e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93493e+04   -2.87283e+06    5.65107e+05   -2.30772e+06    9.84195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08411e+02    2.65429e+01    4.37414e-06


DD  step 89999999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       90000000   180000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69962e+03    2.41009e+04    1.64261e+04    1.41433e+03   -4.30052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24679e+03    1.41011e+05    4.74513e+05   -2.77547e+04   -3.53624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94131e+04   -2.87547e+06    5.67532e+05   -2.30794e+06    9.84264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11096e+02   -2.08543e+02   -3.29004e+01    4.39303e-06


DD  step 90004999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       90005000   180010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62822e+03    2.42183e+04    1.66550e+04    1.43724e+03   -4.26256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35948e+03    1.40703e+05    4.71863e+05   -2.76695e+04   -3.52499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98518e+04   -2.86621e+06    5.65442e+05   -2.30077e+06    9.84330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.07265e+02   -8.61618e-01    4.16175e-06


DD  step 90009999  vol min/aver 0.694  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       90010000   180020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70584e+03    2.42688e+04    1.65521e+04    1.35417e+03   -4.23944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27540e+03    1.40791e+05    4.71745e+05   -2.76800e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94290e+04   -2.86967e+06    5.66033e+05   -2.30363e+06    9.84398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.07423e+02   -1.99673e+01    4.37951e-06


DD  step 90014999  vol min/aver 0.700  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       90015000   180030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44795e+03    2.42504e+04    1.64327e+04    1.42732e+03   -4.21683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22863e+03    1.40575e+05    4.72183e+05   -2.77119e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95644e+04   -2.87161e+06    5.64416e+05   -2.30719e+06    9.84464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.07900e+02   -3.79769e+01    4.35042e-06


DD  step 90019999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.588
           Step           Time
       90020000   180040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52362e+03    2.38086e+04    1.67290e+04    1.45930e+03   -4.21831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30401e+03    1.41345e+05    4.75108e+05   -2.77536e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96646e+04   -2.87146e+06    5.63794e+05   -2.30767e+06    9.84532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09047e+02   -2.08525e+02    9.57460e+01    4.33302e-06


DD  step 90024999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       90025000   180050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36004e+03    2.38688e+04    1.65072e+04    1.38845e+03   -4.19919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38963e+03    1.41378e+05    4.68868e+05   -2.76994e+04   -3.52655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94669e+04   -2.87122e+06    5.65275e+05   -2.30595e+06    9.84594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.07713e+02   -3.98175e+01    4.32888e-06


DD  step 90029999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       90030000   180060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84851e+03    2.33662e+04    1.65439e+04    1.50435e+03   -4.30675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23296e+03    1.41241e+05    4.72613e+05   -2.77086e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94895e+04   -2.86998e+06    5.65770e+05   -2.30421e+06    9.84663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.07851e+02    1.20419e+01    4.24046e-06


DD  step 90034999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       90035000   180070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23122e+03    2.43822e+04    1.67153e+04    1.49936e+03   -4.11781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26942e+03    1.41045e+05    4.73330e+05   -2.77043e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95436e+04   -2.86829e+06    5.66193e+05   -2.30209e+06    9.84733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.07787e+02    8.98382e+01    4.33133e-06


DD  step 90039999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       90040000   180080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50052e+03    2.35349e+04    1.64144e+04    1.40853e+03   -4.17820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25400e+03    1.41276e+05    4.71695e+05   -2.77287e+04   -3.52860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97559e+04   -2.87067e+06    5.64863e+05   -2.30581e+06    9.84800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.08152e+02    8.34193e+00    4.36194e-06


DD  step 90044999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       90045000   180090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64834e+03    2.39422e+04    1.66563e+04    1.35510e+03   -4.25417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20020e+03    1.41038e+05    4.71555e+05   -2.77038e+04   -3.52685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95350e+04   -2.86888e+06    5.64437e+05   -2.30444e+06    9.84869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.07780e+02   -6.30836e+01    4.33187e-06


DD  step 90049999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       90050000   180100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74881e+03    2.39069e+04    1.65454e+04    1.48036e+03   -4.31315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23671e+03    1.41160e+05    4.72269e+05   -2.76951e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95519e+04   -2.86949e+06    5.64159e+05   -2.30533e+06    9.84940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09247e+02   -2.07648e+02   -3.46685e+01    4.27717e-06


DD  step 90054999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       90055000   180110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67852e+03    2.41770e+04    1.64520e+04    1.45662e+03   -4.38331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18116e+03    1.41185e+05    4.72485e+05   -2.77135e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95482e+04   -2.87036e+06    5.65612e+05   -2.30475e+06    9.85002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.07924e+02    1.36446e+00    4.32934e-06


DD  step 90059999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       90060000   180120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29331e+03    2.35614e+04    1.64850e+04    1.40900e+03   -4.22718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26983e+03    1.41864e+05    4.73511e+05   -2.77242e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95361e+04   -2.87010e+06    5.62870e+05   -2.30723e+06    9.85067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08540e+02   -2.08085e+02    3.60750e+01    4.32935e-06


DD  step 90064999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       90065000   180130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66992e+03    2.35773e+04    1.64552e+04    1.35564e+03   -4.27367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19353e+03    1.41274e+05    4.72758e+05   -2.76566e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94643e+04   -2.87220e+06    5.63895e+05   -2.30831e+06    9.85131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09102e+02   -2.07073e+02   -4.67717e+01    4.39887e-06


DD  step 90069999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       90070000   180140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85010e+03    2.40251e+04    1.65211e+04    1.41093e+03   -4.29771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18913e+03    1.41233e+05    4.72572e+05   -2.76597e+04   -3.52926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94302e+04   -2.86999e+06    5.65528e+05   -2.30446e+06    9.85204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.07119e+02   -2.26192e+01    4.27350e-06


DD  step 90074999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       90075000   180150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48646e+03    2.40617e+04    1.63983e+04    1.38012e+03   -4.24879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14449e+03    1.41643e+05    4.69546e+05   -2.77089e+04   -3.52633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92874e+04   -2.87034e+06    5.66778e+05   -2.30357e+06    9.85267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.07856e+02   -8.90830e+01    4.23683e-06


DD  step 90079999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       90080000   180160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55726e+03    2.35954e+04    1.64455e+04    1.49339e+03   -4.18319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25457e+03    1.41796e+05    4.75929e+05   -2.76847e+04   -3.53448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96846e+04   -2.87160e+06    5.64826e+05   -2.30677e+06    9.85334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.07493e+02    5.73570e+01    4.28551e-06


DD  step 90084999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       90085000   180170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48838e+03    2.39908e+04    1.65965e+04    1.41208e+03   -4.32388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22400e+03    1.41286e+05    4.71404e+05   -2.76863e+04   -3.52688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93423e+04   -2.86915e+06    5.64269e+05   -2.30488e+06    9.85403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.07518e+02   -6.22285e+01    4.22608e-06


DD  step 90089999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       90090000   180180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67613e+03    2.32695e+04    1.64434e+04    1.48461e+03   -4.40564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30183e+03    1.41352e+05    4.73183e+05   -2.77142e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95156e+04   -2.87300e+06    5.66820e+05   -2.30618e+06    9.85467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10705e+02   -2.07935e+02    2.87335e+00    4.24563e-06


DD  step 90094999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       90095000   180190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39437e+03    2.37338e+04    1.65264e+04    1.46976e+03   -4.19299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27273e+03    1.41009e+05    4.71228e+05   -2.77065e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92969e+04   -2.87246e+06    5.67022e+05   -2.30544e+06    9.85527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.07819e+02   -2.35535e+01    4.31347e-06


DD  step 90099999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       90100000   180200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32413e+03    2.41278e+04    1.64692e+04    1.47611e+03   -4.30034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23729e+03    1.41049e+05    4.70737e+05   -2.76792e+04   -3.52634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95929e+04   -2.86930e+06    5.65240e+05   -2.30406e+06    9.85602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.07410e+02   -5.13052e+01    4.28644e-06


DD  step 90104999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       90105000   180210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91870e+03    2.41153e+04    1.66709e+04    1.47757e+03   -4.27233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16818e+03    1.41221e+05    4.71865e+05   -2.77115e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94895e+04   -2.87061e+06    5.64428e+05   -2.30618e+06    9.85670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07894e+02   -6.27160e+01    4.18170e-06

Writing checkpoint, step 90108350 at Thu Sep 14 16:46:54 2023



DD  step 90109999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       90110000   180220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45529e+03    2.38998e+04    1.65006e+04    1.45795e+03   -4.15773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27519e+03    1.41481e+05    4.72375e+05   -2.77120e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93521e+04   -2.87086e+06    5.67319e+05   -2.30354e+06    9.85729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10979e+02   -2.07902e+02    2.07979e+01    4.33672e-06


DD  step 90114999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       90115000   180230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56487e+03    2.40658e+04    1.68458e+04    1.50173e+03   -4.30484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32958e+03    1.41041e+05    4.76136e+05   -2.77410e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95873e+04   -2.87038e+06    5.65568e+05   -2.30481e+06    9.85803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.08337e+02    9.13582e+01    4.20790e-06


DD  step 90119999  vol min/aver 0.712  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       90120000   180240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51807e+03    2.40323e+04    1.66407e+04    1.44135e+03   -4.34114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29018e+03    1.41188e+05    4.71365e+05   -2.76850e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96097e+04   -2.86781e+06    5.67979e+05   -2.29983e+06    9.85870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11341e+02   -2.07498e+02    8.05113e+00    4.31756e-06


DD  step 90124999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       90125000   180250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38741e+03    2.37497e+04    1.65720e+04    1.46013e+03   -4.24620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21237e+03    1.41269e+05    4.72942e+05   -2.77043e+04   -3.53072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87171e+06    5.65985e+05   -2.30572e+06    9.85936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.07786e+02    2.08757e+01    4.34553e-06


DD  step 90129999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       90130000   180260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38782e+03    2.41131e+04    1.64604e+04    1.42139e+03   -4.20854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18757e+03    1.41443e+05    4.72960e+05   -2.76803e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95071e+04   -2.87111e+06    5.63168e+05   -2.30795e+06    9.86006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08704e+02   -2.07427e+02   -4.28281e+01    4.27616e-06


DD  step 90134999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       90135000   180270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61572e+03    2.38927e+04    1.64960e+04    1.46232e+03   -4.23431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21325e+03    1.41231e+05    4.74180e+05   -2.77406e+04   -3.53321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94153e+04   -2.87268e+06    5.63490e+05   -2.30919e+06    9.86073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08880e+02   -2.08331e+02    1.20616e+01    4.38701e-06


DD  step 90139999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.559
           Step           Time
       90140000   180280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44663e+03    2.37279e+04    1.66743e+04    1.44947e+03   -4.17870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37266e+03    1.41344e+05    4.70519e+05   -2.77070e+04   -3.52572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95023e+04   -2.86857e+06    5.65770e+05   -2.30280e+06    9.86138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.07827e+02   -3.05364e+01    4.31662e-06


DD  step 90144999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       90145000   180290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49674e+03    2.39676e+04    1.67160e+04    1.47202e+03   -4.22327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18945e+03    1.41281e+05    4.69661e+05   -2.77356e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87276e+06    5.66624e+05   -2.30613e+06    9.86201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.08255e+02   -1.10750e+02    4.24834e-06


DD  step 90149999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       90150000   180300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47464e+03    2.42418e+04    1.65596e+04    1.45234e+03   -4.16122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31885e+03    1.41460e+05    4.68751e+05   -2.76722e+04   -3.52575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95985e+04   -2.86972e+06    5.67264e+05   -2.30246e+06    9.86274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10949e+02   -2.07306e+02   -7.98705e+01    4.24741e-06


DD  step 90154999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       90155000   180310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31924e+03    2.37456e+04    1.65397e+04    1.34718e+03   -4.22134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43814e+03    1.42018e+05    4.72651e+05   -2.76836e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95176e+04   -2.87250e+06    5.66242e+05   -2.30626e+06    9.86341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.07476e+02   -1.01269e+01    4.28525e-06


DD  step 90159999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       90160000   180320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27556e+03    2.43425e+04    1.66500e+04    1.46094e+03   -4.29694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23270e+03    1.41235e+05    4.72278e+05   -2.77489e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94495e+04   -2.87156e+06    5.63822e+05   -2.30774e+06    9.86406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09062e+02   -2.08455e+02   -3.45730e+01    4.42555e-06


DD  step 90164999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       90165000   180330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62315e+03    2.38178e+04    1.64822e+04    1.32056e+03   -4.08988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26212e+03    1.41605e+05    4.70569e+05   -2.76996e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93154e+04   -2.86813e+06    5.66175e+05   -2.30196e+06    9.86471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.07716e+02   -4.27567e+01    4.30502e-06


DD  step 90169999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       90170000   180340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57487e+03    2.40986e+04    1.64334e+04    1.42172e+03   -4.27662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22552e+03    1.41390e+05    4.69054e+05   -2.76728e+04   -3.52483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94366e+04   -2.86914e+06    5.65750e+05   -2.30339e+06    9.86537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.07314e+02   -8.22844e+01    4.35404e-06


DD  step 90174999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       90175000   180350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56229e+03    2.40922e+04    1.64132e+04    1.41940e+03   -4.20912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23975e+03    1.41413e+05    4.70418e+05   -2.77072e+04   -3.52541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96664e+04   -2.86810e+06    5.66490e+05   -2.30161e+06    9.86608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.07831e+02   -5.55948e+01    4.30174e-06


DD  step 90179999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       90180000   180360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42860e+03    2.39662e+04    1.65723e+04    1.35838e+03   -4.22216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36669e+03    1.41984e+05    4.70267e+05   -2.77225e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93557e+04   -2.86923e+06    5.65712e+05   -2.30352e+06    9.86672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.08059e+02   -2.07325e+01    4.24983e-06


DD  step 90184999  vol min/aver 0.704  load imb.: force  4.2%  pme mesh/force 0.594
           Step           Time
       90185000   180370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47061e+03    2.33348e+04    1.63558e+04    1.47132e+03   -4.18487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27710e+03    1.41511e+05    4.71682e+05   -2.76810e+04   -3.53149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95801e+04   -2.87367e+06    5.64065e+05   -2.30960e+06    9.86739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.07438e+02   -1.09063e+02    4.43259e-06


DD  step 90189999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       90190000   180380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68355e+03    2.31684e+04    1.63791e+04    1.47130e+03   -4.18993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08355e+03    1.41727e+05    4.72160e+05   -2.77307e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93377e+04   -2.87565e+06    5.65897e+05   -2.30976e+06    9.86806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.08182e+02   -8.23886e+01    4.41673e-06


DD  step 90194999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       90195000   180390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97921e+03    2.33572e+04    1.64572e+04    1.32277e+03   -4.24558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16514e+03    1.41497e+05    4.73583e+05   -2.76954e+04   -3.53164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92597e+04   -2.87196e+06    5.65730e+05   -2.30623e+06    9.86875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.07653e+02   -8.08743e+01    4.32902e-06


DD  step 90199999  vol min/aver 0.707  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       90200000   180400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43801e+03    2.39235e+04    1.68907e+04    1.49121e+03   -4.28080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35985e+03    1.40878e+05    4.75666e+05   -2.77084e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95385e+04   -2.87004e+06    5.64772e+05   -2.30527e+06    9.86946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.07848e+02    1.22864e+02    4.41220e-06


DD  step 90204999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       90205000   180410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24270e+03    2.42824e+04    1.66529e+04    1.49420e+03   -4.24633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36298e+03    1.41409e+05    4.73129e+05   -2.77060e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95475e+04   -2.87021e+06    5.67723e+05   -2.30249e+06    9.87015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11200e+02   -2.07811e+02    3.85643e+01    4.27565e-06


DD  step 90209999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       90210000   180420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69157e+03    2.39108e+04    1.67491e+04    1.46084e+03   -4.31821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14551e+03    1.40630e+05    4.70940e+05   -2.76484e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96433e+04   -2.86987e+06    5.63654e+05   -2.30621e+06    9.87081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08970e+02   -2.06950e+02   -7.63661e+01    4.39072e-06


DD  step 90214999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       90215000   180430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74090e+03    2.35630e+04    1.64392e+04    1.32028e+03   -4.19748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30197e+03    1.41151e+05    4.72045e+05   -2.76786e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97346e+04   -2.87163e+06    5.64746e+05   -2.30689e+06    9.87148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.07402e+02   -4.35855e+01    4.42820e-06


DD  step 90219999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       90220000   180440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47260e+03    2.39357e+04    1.64874e+04    1.49074e+03   -4.24206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33830e+03    1.41187e+05    4.70290e+05   -2.77058e+04   -3.52524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96700e+04   -2.86831e+06    5.64551e+05   -2.30376e+06    9.87215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.07809e+02   -4.77281e+01    4.35261e-06


DD  step 90224999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       90225000   180450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53849e+03    2.37963e+04    1.65912e+04    1.42912e+03   -4.14531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08576e+03    1.41569e+05    4.69745e+05   -2.76941e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93228e+04   -2.87108e+06    5.64443e+05   -2.30664e+06    9.87278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.07634e+02   -1.05174e+02    4.39786e-06


DD  step 90229999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       90230000   180460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68194e+03    2.41210e+04    1.64228e+04    1.49167e+03   -4.19558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23605e+03    1.41764e+05    4.72546e+05   -2.76691e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94051e+04   -2.86705e+06    5.67095e+05   -2.29996e+06    9.87351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10856e+02   -2.07259e+02   -9.65601e+00    4.40473e-06


DD  step 90234999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       90235000   180470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72021e+03    2.40833e+04    1.67505e+04    1.43310e+03   -4.24072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32189e+03    1.41347e+05    4.67590e+05   -2.76802e+04   -3.52102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94061e+04   -2.86629e+06    5.66538e+05   -2.29975e+06    9.87421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.07426e+02   -1.07598e+02    4.41966e-06

Writing checkpoint, step 90238450 at Thu Sep 14 17:01:54 2023



DD  step 90239999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       90240000   180480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60812e+03    2.37878e+04    1.65294e+04    1.42465e+03   -4.18665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35653e+03    1.41580e+05    4.74134e+05   -2.77561e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94157e+04   -2.86877e+06    5.64728e+05   -2.30404e+06    9.87490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.08564e+02    8.40453e+01    4.30936e-06


DD  step 90244999  vol min/aver 0.678  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       90245000   180490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50247e+03    2.42755e+04    1.65767e+04    1.38382e+03   -4.27090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28621e+03    1.41340e+05    4.72132e+05   -2.76463e+04   -3.52433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95940e+04   -2.86516e+06    5.65293e+05   -2.29986e+06    9.87559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.06919e+02   -1.95046e+01    4.36431e-06


DD  step 90249999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       90250000   180500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55606e+03    2.40091e+04    1.64323e+04    1.44146e+03   -4.33462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22082e+03    1.41118e+05    4.74867e+05   -2.77473e+04   -3.53513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92842e+04   -2.87428e+06    5.63565e+05   -2.31072e+06    9.87628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08921e+02   -2.08431e+02    6.25882e+01    4.42498e-06


DD  step 90254999  vol min/aver 0.718  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       90255000   180510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34899e+03    2.38242e+04    1.67814e+04    1.43002e+03   -4.29748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18665e+03    1.41516e+05    4.75009e+05   -2.77429e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95072e+04   -2.86737e+06    5.65086e+05   -2.30228e+06    9.87692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.08365e+02    7.70712e+01    4.30469e-06


DD  step 90259999  vol min/aver 0.739  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       90260000   180520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29410e+03    2.38008e+04    1.65596e+04    1.45484e+03   -4.32342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34749e+03    1.42123e+05    4.71818e+05   -2.77022e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96105e+04   -2.86966e+06    5.65751e+05   -2.30391e+06    9.87755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.07755e+02   -4.98790e+00    4.57251e-06


DD  step 90264999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       90265000   180530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70214e+03    2.38648e+04    1.66572e+04    1.50867e+03   -4.38769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24459e+03    1.40889e+05    4.71776e+05   -2.76878e+04   -3.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95371e+04   -2.86953e+06    5.65009e+05   -2.30452e+06    9.87823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.07540e+02    1.35853e+01    4.40044e-06


DD  step 90269999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       90270000   180540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50331e+03    2.37781e+04    1.67275e+04    1.34488e+03   -4.29513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32786e+03    1.40910e+05    4.73966e+05   -2.76581e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93558e+04   -2.87073e+06    5.67638e+05   -2.30309e+06    9.87883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11154e+02   -2.07095e+02    1.60336e+01    4.37844e-06


DD  step 90274999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       90275000   180550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57963e+03    2.37735e+04    1.66263e+04    1.49428e+03   -4.25996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28531e+03    1.41325e+05    4.72683e+05   -2.77043e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96532e+04   -2.87011e+06    5.66848e+05   -2.30327e+06    9.87953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.07786e+02    1.58859e+01    4.36627e-06


DD  step 90279999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       90280000   180560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43668e+03    2.39903e+04    1.65414e+04    1.41741e+03   -4.23343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25733e+03    1.41311e+05    4.70658e+05   -2.76573e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95177e+04   -2.87011e+06    5.62721e+05   -2.30739e+06    9.88022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08458e+02   -2.07083e+02   -3.77903e+01    4.34972e-06


DD  step 90284999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       90285000   180570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94368e+03    2.39722e+04    1.65608e+04    1.41499e+03   -4.32836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11455e+03    1.41064e+05    4.76378e+05   -2.77491e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93872e+04   -2.87043e+06    5.65395e+05   -2.30504e+06    9.88086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.08459e+02    8.13880e+01    4.34347e-06


DD  step 90289999  vol min/aver 0.720  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       90290000   180580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32624e+03    2.41740e+04    1.66558e+04    1.44339e+03   -4.33694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32844e+03    1.41096e+05    4.73001e+05   -2.76616e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95799e+04   -2.86856e+06    5.65530e+05   -2.30303e+06    9.88160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.07148e+02    1.99546e+01    4.28878e-06


DD  step 90294999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       90295000   180590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19177e+03    2.43630e+04    1.65548e+04    1.43057e+03   -4.32815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29185e+03    1.41604e+05    4.71393e+05   -2.77082e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93756e+04   -2.87203e+06    5.65080e+05   -2.30695e+06    9.88221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.07846e+02   -1.18088e+01    4.52952e-06


DD  step 90299999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       90300000   180600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32409e+03    2.39682e+04    1.66672e+04    1.47994e+03   -4.13003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34302e+03    1.41395e+05    4.74220e+05   -2.77010e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96057e+04   -2.87056e+06    5.67720e+05   -2.30284e+06    9.88288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11199e+02   -2.07737e+02    3.29415e+01    4.29307e-06


DD  step 90304999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       90305000   180610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54618e+03    2.35332e+04    1.67379e+04    1.49908e+03   -4.36460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38420e+03    1.41070e+05    4.73659e+05   -2.77107e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93552e+04   -2.87290e+06    5.65047e+05   -2.30785e+06    9.88354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.07883e+02    1.65775e+01    4.25253e-06


DD  step 90309999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       90310000   180620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61012e+03    2.36824e+04    1.66639e+04    1.47695e+03   -4.26299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32135e+03    1.41086e+05    4.72317e+05   -2.77318e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95186e+04   -2.87272e+06    5.64944e+05   -2.30778e+06    9.88421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.08198e+02   -3.28781e+01    4.28737e-06


DD  step 90314999  vol min/aver 0.721  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       90315000   180630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46039e+03    2.38456e+04    1.66268e+04    1.43907e+03   -4.23811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29315e+03    1.41642e+05    4.75122e+05   -2.77476e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92684e+04   -2.87053e+06    5.66246e+05   -2.30428e+06    9.88484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.08435e+02    8.51027e+01    4.33628e-06


DD  step 90319999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       90320000   180640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77621e+03    2.37396e+04    1.65117e+04    1.43081e+03   -4.40856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24545e+03    1.41284e+05    4.71219e+05   -2.77212e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93623e+04   -2.87285e+06    5.68922e+05   -2.30392e+06    9.88545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11858e+02   -2.08040e+02   -6.84626e+01    4.48241e-06


DD  step 90324999  vol min/aver 0.708  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       90325000   180650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26109e+03    2.40813e+04    1.63663e+04    1.37319e+03   -4.25202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39188e+03    1.41479e+05    4.76212e+05   -2.76745e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93969e+04   -2.87078e+06    5.67570e+05   -2.30321e+06    9.88616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11116e+02   -2.07341e+02    7.27141e+01    4.36872e-06


DD  step 90329999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       90330000   180660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74827e+03    2.39951e+04    1.63002e+04    1.44446e+03   -4.30202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22599e+03    1.41423e+05    4.71945e+05   -2.77204e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97159e+04   -2.86913e+06    5.65636e+05   -2.30349e+06    9.88686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.08028e+02   -4.68440e+01    4.31949e-06


DD  step 90334999  vol min/aver 0.705  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       90335000   180670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65827e+03    2.43200e+04    1.67746e+04    1.41198e+03   -4.28590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33670e+03    1.41250e+05    4.71800e+05   -2.77167e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96020e+04   -2.86952e+06    5.67038e+05   -2.30249e+06    9.88754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.07972e+02   -2.11696e+01    4.32306e-06


DD  step 90339999  vol min/aver 0.687  load imb.: force  4.2%  pme mesh/force 0.574
           Step           Time
       90340000   180680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63726e+03    2.39817e+04    1.66047e+04    1.35608e+03   -4.20390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36243e+03    1.41145e+05    4.70474e+05   -2.76870e+04   -3.52708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93079e+04   -2.87010e+06    5.66471e+05   -2.30363e+06    9.88814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.07528e+02   -6.64031e+01    4.43973e-06


DD  step 90344999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       90345000   180690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75801e+03    2.38438e+04    1.64131e+04    1.41328e+03   -4.29228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20807e+03    1.41056e+05    4.75442e+05   -2.77186e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94551e+04   -2.87038e+06    5.66976e+05   -2.30341e+06    9.88885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.08000e+02    8.42752e+01    4.36157e-06


DD  step 90349999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       90350000   180700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27269e+03    2.40964e+04    1.65742e+04    1.54599e+03   -4.40919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31684e+03    1.41476e+05    4.72592e+05   -2.76956e+04   -3.53003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93336e+04   -2.87093e+06    5.65927e+05   -2.30500e+06    9.88951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.07657e+02    2.92630e+01    4.37411e-06


DD  step 90354999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       90355000   180710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44724e+03    2.35700e+04    1.67251e+04    1.36410e+03   -4.24275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28617e+03    1.41233e+05    4.74029e+05   -2.76730e+04   -3.53358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94533e+04   -2.87339e+06    5.64866e+05   -2.30852e+06    9.89019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.07318e+02   -4.03041e+01    4.32417e-06


DD  step 90359999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       90360000   180720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46095e+03    2.37950e+04    1.65452e+04    1.52081e+03   -4.33899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37340e+03    1.41115e+05    4.69717e+05   -2.76951e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95366e+04   -2.86906e+06    5.65216e+05   -2.30385e+06    9.89082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.07649e+02   -5.20302e+01    4.32092e-06


DD  step 90364999  vol min/aver 0.676  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       90365000   180730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46704e+03    2.40497e+04    1.66312e+04    1.41801e+03   -4.12670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35335e+03    1.40751e+05    4.73927e+05   -2.76764e+04   -3.53069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96431e+04   -2.87025e+06    5.65844e+05   -2.30441e+06    9.89148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.07368e+02    3.75772e+00    4.33405e-06

Writing checkpoint, step 90368800 at Thu Sep 14 17:16:54 2023



DD  step 90369999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       90370000   180740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51974e+03    2.42863e+04    1.65401e+04    1.40643e+03   -4.21073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11300e+03    1.40997e+05    4.70639e+05   -2.77188e+04   -3.52737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94358e+04   -2.87036e+06    5.63522e+05   -2.30684e+06    9.89222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08897e+02   -2.08004e+02   -7.90183e+01    4.36506e-06


DD  step 90374999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       90375000   180750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66454e+03    2.35688e+04    1.66412e+04    1.46624e+03   -4.38419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27700e+03    1.41505e+05    4.73974e+05   -2.77236e+04   -3.53398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.87362e+06    5.66632e+05   -2.30699e+06    9.89283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.08076e+02   -9.18378e+00    4.35135e-06


DD  step 90379999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       90380000   180760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51250e+03    2.35698e+04    1.66491e+04    1.41858e+03   -4.16294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47309e+03    1.41390e+05    4.73491e+05   -2.77122e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95982e+04   -2.87227e+06    5.64073e+05   -2.30819e+06    9.89354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09199e+02   -2.07905e+02    5.55807e+01    4.39942e-06


DD  step 90384999  vol min/aver 0.695  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       90385000   180770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50091e+03    2.39581e+04    1.65526e+04    1.52747e+03   -4.19831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28744e+03    1.41505e+05    4.71054e+05   -2.76834e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96227e+04   -2.87066e+06    5.64999e+05   -2.30566e+06    9.89422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.07474e+02   -1.40993e+01    4.33481e-06


DD  step 90389999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       90390000   180780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76777e+03    2.40203e+04    1.65868e+04    1.44302e+03   -4.21196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21927e+03    1.40922e+05    4.71436e+05   -2.76860e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92412e+04   -2.86962e+06    5.68007e+05   -2.30162e+06    9.89483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11356e+02   -2.07512e+02   -5.58678e+01    4.48813e-06


DD  step 90394999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.544
           Step           Time
       90395000   180790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55240e+03    2.39598e+04    1.64360e+04    1.37594e+03   -4.14518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36381e+03    1.41015e+05    4.73905e+05   -2.76981e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94491e+04   -2.86987e+06    5.65769e+05   -2.30410e+06    9.89554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.07693e+02    6.98561e+01    4.38132e-06


DD  step 90399999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       90400000   180800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58745e+03    2.40205e+04    1.66290e+04    1.43750e+03   -4.25303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14901e+03    1.41269e+05    4.73462e+05   -2.76894e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95320e+04   -2.87318e+06    5.66076e+05   -2.30710e+06    9.89621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.07564e+02   -2.47964e+01    4.37148e-06


DD  step 90404999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       90405000   180810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81132e+03    2.35687e+04    1.65309e+04    1.47126e+03   -4.34142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25353e+03    1.40529e+05    4.74703e+05   -2.77243e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92628e+04   -2.87100e+06    5.67154e+05   -2.30384e+06    9.89689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10888e+02   -2.08086e+02    1.16827e+01    4.35184e-06


DD  step 90409999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       90410000   180820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17905e+03    2.39534e+04    1.64954e+04    1.44906e+03   -4.21536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33684e+03    1.40894e+05    4.74980e+05   -2.77667e+04   -3.53256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93097e+04   -2.87195e+06    5.64892e+05   -2.30706e+06    9.89759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.08723e+02    9.37821e+01    4.30424e-06


DD  step 90414999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       90415000   180830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72115e+03    2.41322e+04    1.67204e+04    1.37251e+03   -4.26493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07409e+03    1.40951e+05    4.72779e+05   -2.77319e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95571e+04   -2.87065e+06    5.66614e+05   -2.30404e+06    9.89824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.08200e+02   -2.98552e+01    4.31260e-06


DD  step 90419999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       90420000   180840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41394e+03    2.39190e+04    1.65292e+04    1.41526e+03   -4.18645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27393e+03    1.41430e+05    4.72337e+05   -2.77497e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93847e+04   -2.86818e+06    5.66321e+05   -2.30186e+06    9.89889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.08467e+02    2.21376e+01    4.49424e-06


DD  step 90424999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       90425000   180850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53623e+03    2.39299e+04    1.64484e+04    1.53136e+03   -4.18918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33135e+03    1.41293e+05    4.73310e+05   -2.77074e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96531e+04   -2.86859e+06    5.62890e+05   -2.30570e+06    9.89964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08551e+02   -2.07832e+02    3.25296e+01    4.38586e-06


DD  step 90429999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       90430000   180860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35785e+03    2.37662e+04    1.64928e+04    1.43100e+03   -4.27148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43207e+03    1.41090e+05    4.72860e+05   -2.76921e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92794e+04   -2.87076e+06    5.66221e+05   -2.30454e+06    9.90029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.07604e+02   -1.44586e+01    4.37454e-06


DD  step 90434999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       90435000   180870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35606e+03    2.37905e+04    1.62865e+04    1.41232e+03   -4.29769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33132e+03    1.41126e+05    4.73485e+05   -2.77252e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95918e+04   -2.87279e+06    5.63763e+05   -2.30902e+06    9.90090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.08100e+02    5.74165e+01    4.31740e-06


DD  step 90439999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       90440000   180880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43592e+03    2.43530e+04    1.65723e+04    1.49247e+03   -4.18509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24491e+03    1.41130e+05    4.73509e+05   -2.77007e+04   -3.53011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95136e+04   -2.86975e+06    5.66910e+05   -2.30284e+06    9.90161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.07733e+02    4.06491e+01    4.20565e-06


DD  step 90444999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       90445000   180890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67112e+03    2.33208e+04    1.64832e+04    1.40027e+03   -4.19210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39061e+03    1.41584e+05    4.75010e+05   -2.77135e+04   -3.53637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98100e+04   -2.87461e+06    5.64745e+05   -2.30986e+06    9.90230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.07925e+02   -1.79574e+01    4.23097e-06


DD  step 90449999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       90450000   180900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44979e+03    2.35702e+04    1.65240e+04    1.44311e+03   -4.18221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16855e+03    1.41066e+05    4.74197e+05   -2.76754e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92102e+04   -2.87221e+06    5.64823e+05   -2.30739e+06    9.90293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.07354e+02    1.59363e+01    4.31046e-06


DD  step 90454999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       90455000   180910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36781e+03    2.38846e+04    1.64831e+04    1.38929e+03   -4.17768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21639e+03    1.41239e+05    4.72426e+05   -2.76804e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94591e+04   -2.86789e+06    5.63945e+05   -2.30394e+06    9.90363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09129e+02   -2.07429e+02   -8.71515e+00    4.33816e-06


DD  step 90459999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       90460000   180920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55969e+03    2.40399e+04    1.64147e+04    1.34349e+03   -4.17156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25398e+03    1.41379e+05    4.69531e+05   -2.77388e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94501e+04   -2.87194e+06    5.65814e+05   -2.30612e+06    9.90432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.08305e+02   -1.16906e+02    4.38568e-06


DD  step 90464999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       90465000   180930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53298e+03    2.44297e+04    1.65613e+04    1.42783e+03   -4.33749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22297e+03    1.40896e+05    4.73722e+05   -2.77332e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95258e+04   -2.86958e+06    5.65987e+05   -2.30359e+06    9.90496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.08219e+02    4.50841e+01    4.37393e-06


DD  step 90469999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       90470000   180940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55632e+03    2.36516e+04    1.66048e+04    1.33926e+03   -4.25253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18315e+03    1.41461e+05    4.70894e+05   -2.77091e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94853e+04   -2.87041e+06    5.64779e+05   -2.30563e+06    9.90565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.07858e+02   -5.39528e+01    4.30330e-06


DD  step 90474999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       90475000   180950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56919e+03    2.37952e+04    1.63338e+04    1.43311e+03   -4.19194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30680e+03    1.41046e+05    4.72033e+05   -2.77124e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94930e+04   -2.87184e+06    5.63497e+05   -2.30834e+06    9.90630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08884e+02   -2.07908e+02   -4.47826e+01    4.33410e-06


DD  step 90479999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       90480000   180960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72110e+03    2.38053e+04    1.63153e+04    1.35340e+03   -4.16512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30382e+03    1.41198e+05    4.70315e+05   -2.76920e+04   -3.52485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91479e+04   -2.86855e+06    5.65472e+05   -2.30308e+06    9.90699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.07603e+02   -5.86542e+01    4.40962e-06


DD  step 90484999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       90485000   180970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52450e+03    2.42302e+04    1.64228e+04    1.48024e+03   -4.28138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23618e+03    1.40959e+05    4.73009e+05   -2.76959e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95875e+04   -2.86809e+06    5.66515e+05   -2.30157e+06    9.90765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.07661e+02    7.91733e+00    4.48656e-06


DD  step 90489999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       90490000   180980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45471e+03    2.40371e+04    1.63381e+04    1.38934e+03   -4.20668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28303e+03    1.41401e+05    4.74627e+05   -2.77231e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93103e+04   -2.86946e+06    5.67873e+05   -2.30159e+06    9.90828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11282e+02   -2.08069e+02    1.43464e+02    4.51056e-06


DD  step 90494999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       90495000   180990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63189e+03    2.38111e+04    1.67192e+04    1.40090e+03   -4.27356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38171e+03    1.41013e+05    4.74522e+05   -2.77109e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95165e+04   -2.86953e+06    5.65148e+05   -2.30438e+06    9.90902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.07885e+02    7.80472e+01    4.30643e-06

Writing checkpoint, step 90499100 at Thu Sep 14 17:31:54 2023



DD  step 90499999  vol min/aver 0.736  load imb.: force  1.9%  pme mesh/force 0.570
           Step           Time
       90500000   181000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52753e+03    2.39106e+04    1.67799e+04    1.46448e+03   -4.39191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21938e+03    1.41783e+05    4.73498e+05   -2.76972e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93905e+04   -2.86907e+06    5.68200e+05   -2.30087e+06    9.90963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11462e+02   -2.07680e+02    1.14580e+01    4.47376e-06


DD  step 90504999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       90505000   181010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76277e+03    2.32761e+04    1.64213e+04    1.40620e+03   -4.33702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18788e+03    1.41365e+05    4.71552e+05   -2.76354e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92210e+04   -2.87297e+06    5.64688e+05   -2.30829e+06    9.91029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.06755e+02   -1.31594e+02    4.24652e-06


DD  step 90509999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       90510000   181020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57519e+03    2.42145e+04    1.62993e+04    1.37873e+03   -4.31262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22106e+03    1.41430e+05    4.72224e+05   -2.77224e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94196e+04   -2.86855e+06    5.64967e+05   -2.30358e+06    9.91099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.08058e+02    3.88381e+01    4.32749e-06


DD  step 90514999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       90515000   181030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26394e+03    2.39007e+04    1.65499e+04    1.41311e+03   -4.22524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34631e+03    1.41391e+05    4.72891e+05   -2.77122e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96155e+04   -2.86833e+06    5.65147e+05   -2.30318e+06    9.91165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.07905e+02    1.60678e+01    4.22139e-06


DD  step 90519999  vol min/aver 0.729  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       90520000   181040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32405e+03    2.39907e+04    1.65022e+04    1.39657e+03   -4.24727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28323e+03    1.41263e+05    4.71925e+05   -2.77206e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95361e+04   -2.87185e+06    5.64855e+05   -2.30699e+06    9.91234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.08031e+02    1.86110e+00    4.31909e-06


DD  step 90524999  vol min/aver 0.735  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       90525000   181050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56037e+03    2.39319e+04    1.62165e+04    1.42057e+03   -4.25355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19454e+03    1.41072e+05    4.68846e+05   -2.77110e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95145e+04   -2.87268e+06    5.63379e+05   -2.30930e+06    9.91304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08819e+02   -2.07887e+02   -1.10504e+02    4.30671e-06


DD  step 90529999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       90530000   181060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35204e+03    2.38948e+04    1.65155e+04    1.51837e+03   -4.24370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29160e+03    1.41322e+05    4.72724e+05   -2.76739e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95336e+04   -2.86868e+06    5.64582e+05   -2.30410e+06    9.91370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.07331e+02    5.50812e+00    4.19267e-06


DD  step 90534999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       90535000   181070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69551e+03    2.41065e+04    1.65321e+04    1.34096e+03   -4.30563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35796e+03    1.41567e+05    4.75707e+05   -2.76708e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96323e+04   -2.86839e+06    5.66871e+05   -2.30152e+06    9.91437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.07285e+02    7.71611e+01    4.24485e-06


DD  step 90539999  vol min/aver 0.749  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       90540000   181080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56586e+03    2.39480e+04    1.66782e+04    1.53693e+03   -4.16621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28629e+03    1.41474e+05    4.73793e+05   -2.77440e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92122e+04   -2.87132e+06    5.67417e+05   -2.30391e+06    9.91499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.08382e+02    4.66261e+01    4.55146e-06


DD  step 90544999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       90545000   181090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77410e+03    2.40421e+04    1.64683e+04    1.37271e+03   -4.16681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24236e+03    1.41201e+05    4.72027e+05   -2.77258e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96927e+04   -2.86948e+06    5.68180e+05   -2.30130e+06    9.91570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11451e+02   -2.08109e+02    2.44950e+01    4.27250e-06


DD  step 90549999  vol min/aver 0.743  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       90550000   181100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59834e+03    2.38179e+04    1.64093e+04    1.54263e+03   -4.30588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35942e+03    1.41641e+05    4.71639e+05   -2.77395e+04   -3.52917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93069e+04   -2.87090e+06    5.67182e+05   -2.30372e+06    9.91635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10904e+02   -2.08314e+02    5.01224e+00    4.26603e-06


DD  step 90554999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       90555000   181110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48193e+03    2.36364e+04    1.65750e+04    1.44749e+03   -4.15857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42422e+03    1.41676e+05    4.72245e+05   -2.78046e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95433e+04   -2.87134e+06    5.66143e+05   -2.30520e+06    9.91702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.09291e+02    7.84113e+01    4.36259e-06


DD  step 90559999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       90560000   181120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56666e+03    2.40175e+04    1.65643e+04    1.42487e+03   -4.34770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25553e+03    1.41401e+05    4.72813e+05   -2.76829e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95473e+04   -2.86921e+06    5.66340e+05   -2.30286e+06    9.91766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.07466e+02    3.96140e+00    4.38928e-06


DD  step 90564999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       90565000   181130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23432e+03    2.36003e+04    1.65855e+04    1.54220e+03   -4.20992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24717e+03    1.41577e+05    4.71176e+05   -2.77160e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93110e+04   -2.87114e+06    5.65396e+05   -2.30574e+06    9.91825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07962e+02    1.07563e+01    4.28837e-06


DD  step 90569999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.589
           Step           Time
       90570000   181140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68325e+03    2.34188e+04    1.64218e+04    1.44164e+03   -4.15516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15532e+03    1.41820e+05    4.75324e+05   -2.76748e+04   -3.53655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93641e+04   -2.87475e+06    5.64749e+05   -2.31000e+06    9.91902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.07345e+02   -6.44410e+01    4.43309e-06


DD  step 90574999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       90575000   181150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37858e+03    2.43468e+04    1.65326e+04    1.39088e+03   -4.12287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27886e+03    1.40938e+05    4.73626e+05   -2.77258e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92561e+04   -2.86838e+06    5.63240e+05   -2.30514e+06    9.91968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08743e+02   -2.08109e+02    3.36602e+01    4.27070e-06


DD  step 90579999  vol min/aver 0.725  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       90580000   181160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66334e+03    2.38638e+04    1.66348e+04    1.39928e+03   -4.27032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34903e+03    1.41019e+05    4.74656e+05   -2.77548e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94275e+04   -2.87074e+06    5.65230e+05   -2.30551e+06    9.92037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.08544e+02    9.73573e+01    4.37613e-06


DD  step 90584999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       90585000   181170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56476e+03    2.40276e+04    1.65488e+04    1.49378e+03   -4.23118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25655e+03    1.41552e+05    4.72175e+05   -2.77295e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95208e+04   -2.86866e+06    5.65962e+05   -2.30270e+06    9.92100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.08165e+02    5.16556e+00    4.43189e-06


DD  step 90589999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       90590000   181180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38819e+03    2.38954e+04    1.64207e+04    1.36534e+03   -4.15057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37476e+03    1.41404e+05    4.73827e+05   -2.77252e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94895e+04   -2.87267e+06    5.65024e+05   -2.30765e+06    9.92168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.08099e+02    3.18468e+01    4.24921e-06


DD  step 90594999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       90595000   181190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55619e+03    2.48406e+04    1.64821e+04    1.44396e+03   -4.17840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18608e+03    1.40710e+05    4.72430e+05   -2.77125e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92523e+04   -2.87020e+06    5.68561e+05   -2.30164e+06    9.92236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11660e+02   -2.07910e+02   -1.42941e+01    4.48464e-06


DD  step 90599999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       90600000   181200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46926e+03    2.37313e+04    1.66581e+04    1.41739e+03   -4.13800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28242e+03    1.41868e+05    4.74363e+05   -2.77406e+04   -3.53477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92794e+04   -2.87358e+06    5.66032e+05   -2.30755e+06    9.92306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.08331e+02    4.40855e+01    4.16062e-06


DD  step 90604999  vol min/aver 0.691  load imb.: force  3.8%  pme mesh/force 0.565
           Step           Time
       90605000   181210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42280e+03    2.39124e+04    1.65512e+04    1.37697e+03   -4.25671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34987e+03    1.41207e+05    4.74042e+05   -2.77702e+04   -3.53531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93641e+04   -2.87511e+06    5.63547e+05   -2.31156e+06    9.92369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.08775e+02    4.85940e+01    4.17072e-06


DD  step 90609999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       90610000   181220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38997e+03    2.39567e+04    1.64979e+04    1.42916e+03   -4.12888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31411e+03    1.41723e+05    4.73161e+05   -2.76964e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94709e+04   -2.87096e+06    5.65712e+05   -2.30524e+06    9.92439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07668e+02    4.83237e+00    4.25883e-06


DD  step 90614999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       90615000   181230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60018e+03    2.37043e+04    1.65832e+04    1.48060e+03   -4.25662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24014e+03    1.41498e+05    4.71390e+05   -2.77607e+04   -3.53109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95446e+04   -2.87307e+06    5.63959e+05   -2.30911e+06    9.92505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.08633e+02   -4.88420e+01    4.34045e-06


DD  step 90619999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       90620000   181240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37155e+03    2.37772e+04    1.64457e+04    1.49091e+03   -4.22228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31208e+03    1.41300e+05    4.73630e+05   -2.77184e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93411e+04   -2.87094e+06    5.63518e+05   -2.30743e+06    9.92572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08895e+02   -2.07998e+02    5.53280e+01    4.16897e-06


DD  step 90624999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       90625000   181250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63195e+03    2.39065e+04    1.64785e+04    1.37760e+03   -4.29888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24679e+03    1.41286e+05    4.72389e+05   -2.76462e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93976e+04   -2.87103e+06    5.66334e+05   -2.30469e+06    9.92635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10439e+02   -2.06918e+02   -2.96437e+01    4.37027e-06

Writing checkpoint, step 90629500 at Thu Sep 14 17:46:54 2023



DD  step 90629999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       90630000   181260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38883e+03    2.36868e+04    1.67210e+04    1.38905e+03   -4.14850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40709e+03    1.41984e+05    4.73003e+05   -2.77250e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93907e+04   -2.87024e+06    5.66483e+05   -2.30375e+06    9.92704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.08097e+02    4.76307e+01    4.34062e-06


DD  step 90634999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       90635000   181270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46555e+03    2.40336e+04    1.66205e+04    1.40335e+03   -4.14532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31049e+03    1.41499e+05    4.73678e+05   -2.77039e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94891e+04   -2.87064e+06    5.65864e+05   -2.30478e+06    9.92773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.07781e+02    2.54080e+01    4.42472e-06


DD  step 90639999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       90640000   181280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63439e+03    2.38730e+04    1.66092e+04    1.50848e+03   -4.27820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19740e+03    1.41524e+05    4.75036e+05   -2.77648e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92861e+04   -2.87240e+06    5.68871e+05   -2.30352e+06    9.92836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11829e+02   -2.08693e+02    6.65752e+01    4.36821e-06


DD  step 90644999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       90645000   181290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34554e+03    2.39803e+04    1.65719e+04    1.45880e+03   -4.30708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31301e+03    1.41270e+05    4.71491e+05   -2.77205e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94649e+04   -2.86841e+06    5.64142e+05   -2.30426e+06    9.92905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.08029e+02    2.96960e+01    4.36575e-06


DD  step 90649999  vol min/aver 0.734  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       90650000   181300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30959e+03    2.35881e+04    1.66567e+04    1.38853e+03   -4.36729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42945e+03    1.41461e+05    4.74276e+05   -2.76953e+04   -3.53248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93271e+04   -2.87211e+06    5.65842e+05   -2.30626e+06    9.92969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.07652e+02    5.55079e+01    4.31511e-06


DD  step 90654999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       90655000   181310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55732e+03    2.35566e+04    1.66881e+04    1.44222e+03   -4.23261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28987e+03    1.40687e+05    4.73563e+05   -2.77053e+04   -3.53067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91988e+04   -2.87162e+06    5.65461e+05   -2.30616e+06    9.93030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.07802e+02   -1.02986e+01    4.26380e-06


DD  step 90659999  vol min/aver 0.710  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       90660000   181320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73625e+03    2.36711e+04    1.63918e+04    1.38003e+03   -4.21718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41977e+03    1.41290e+05    4.72087e+05   -2.77816e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93806e+04   -2.87098e+06    5.66082e+05   -2.30490e+06    9.93103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.08947e+02    3.69559e+00    4.35673e-06


DD  step 90664999  vol min/aver 0.706  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       90665000   181330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44621e+03    2.39624e+04    1.63822e+04    1.38626e+03   -4.14218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22668e+03    1.40625e+05    4.73892e+05   -2.77244e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93856e+04   -2.87324e+06    5.65587e+05   -2.30765e+06    9.93164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.08088e+02    1.85419e+01    4.28966e-06


DD  step 90669999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       90670000   181340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45486e+03    2.37470e+04    1.65660e+04    1.41983e+03   -4.17925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35719e+03    1.41354e+05    4.69700e+05   -2.77258e+04   -3.52488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92968e+04   -2.86889e+06    5.66245e+05   -2.30265e+06    9.93233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.08108e+02   -7.08781e+01    4.43352e-06


DD  step 90674999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       90675000   181350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67023e+03    2.38607e+04    1.65111e+04    1.42404e+03   -4.24050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31318e+03    1.41024e+05    4.71281e+05   -2.77353e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95388e+04   -2.87340e+06    5.66280e+05   -2.30712e+06    9.93301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.08251e+02   -3.66264e+01    4.30212e-06


DD  step 90679999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       90680000   181360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54584e+03    2.41020e+04    1.64328e+04    1.44997e+03   -4.25518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23765e+03    1.41156e+05    4.74046e+05   -2.76906e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96598e+04   -2.86957e+06    5.65627e+05   -2.30394e+06    9.93369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.07581e+02    2.56416e+01    4.13264e-06


DD  step 90684999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       90685000   181370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39173e+03    2.42002e+04    1.66735e+04    1.33638e+03   -4.23078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31978e+03    1.40281e+05    4.71940e+05   -2.77615e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93648e+04   -2.86929e+06    5.66335e+05   -2.30295e+06    9.93430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.08644e+02    4.47500e+01    4.32490e-06


DD  step 90689999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       90690000   181380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33244e+03    2.38750e+04    1.64932e+04    1.41954e+03   -4.31255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20762e+03    1.41633e+05    4.75085e+05   -2.77440e+04   -3.53372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97789e+04   -2.87195e+06    5.65025e+05   -2.30693e+06    9.93505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.08382e+02    1.35641e+01    4.44729e-06


DD  step 90694999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       90695000   181390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39386e+03    2.43632e+04    1.64949e+04    1.39222e+03   -4.21776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31491e+03    1.41594e+05    4.70451e+05   -2.76794e+04   -3.52470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96743e+04   -2.86692e+06    5.67690e+05   -2.29923e+06    9.93571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11182e+02   -2.07413e+02   -1.38374e+01    4.18341e-06


DD  step 90699999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       90700000   181400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99414e+03    2.40065e+04    1.66119e+04    1.48077e+03   -4.23736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18782e+03    1.41278e+05    4.77025e+05   -2.77184e+04   -3.53374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93954e+04   -2.86972e+06    5.68136e+05   -2.30158e+06    9.93634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11427e+02   -2.07997e+02    7.71181e+01    4.41098e-06


DD  step 90704999  vol min/aver 0.737  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       90705000   181410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57931e+03    2.39368e+04    1.64800e+04    1.36858e+03   -4.20826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14271e+03    1.41860e+05    4.72931e+05   -2.77371e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93760e+04   -2.87189e+06    5.65040e+05   -2.30685e+06    9.93703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.08278e+02   -5.38383e+00    4.27540e-06


DD  step 90709999  vol min/aver 0.719  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       90710000   181420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62287e+03    2.37796e+04    1.65665e+04    1.47627e+03   -4.09996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22570e+03    1.41039e+05    4.72617e+05   -2.77171e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92116e+04   -2.87104e+06    5.66011e+05   -2.30503e+06    9.93763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.07978e+02   -3.01997e+00    4.33296e-06


DD  step 90714999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       90715000   181430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83037e+03    2.41517e+04    1.64192e+04    1.46358e+03   -4.23579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26977e+03    1.41013e+05    4.75105e+05   -2.77451e+04   -3.53448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92707e+04   -2.87294e+06    5.64583e+05   -2.30836e+06    9.93838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.08398e+02    2.79671e+01    4.38903e-06


DD  step 90719999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       90720000   181440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32873e+03    2.37946e+04    1.64734e+04    1.45364e+03   -4.12675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32323e+03    1.41376e+05    4.71521e+05   -2.76744e+04   -3.52593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93944e+04   -2.86807e+06    5.64991e+05   -2.30308e+06    9.93898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.07339e+02   -1.36229e+01    4.22112e-06


DD  step 90724999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       90725000   181450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63910e+03    2.41787e+04    1.65671e+04    1.38320e+03   -4.16075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27115e+03    1.41127e+05    4.74086e+05   -2.77722e+04   -3.53424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93947e+04   -2.87353e+06    5.67000e+05   -2.30653e+06    9.93967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10804e+02   -2.08806e+02    6.11076e+01    4.27543e-06


DD  step 90729999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       90730000   181460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70775e+03    2.39316e+04    1.65240e+04    1.44933e+03   -4.24276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36098e+03    1.41168e+05    4.73464e+05   -2.77625e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92411e+04   -2.86969e+06    5.64737e+05   -2.30496e+06    9.94034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.08659e+02    6.91832e+01    4.27381e-06


DD  step 90734999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       90735000   181470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36960e+03    2.36610e+04    1.65412e+04    1.36042e+03   -4.21299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12710e+03    1.41238e+05    4.69583e+05   -2.76861e+04   -3.52619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93613e+04   -2.87085e+06    5.65033e+05   -2.30582e+06    9.94095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.07515e+02   -8.83846e+01    4.25882e-06


DD  step 90739999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       90740000   181480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68628e+03    2.37592e+04    1.64745e+04    1.47010e+03   -4.22341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26428e+03    1.41223e+05    4.72552e+05   -2.77309e+04   -3.52701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96298e+04   -2.86791e+06    5.66667e+05   -2.30124e+06    9.94167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10621e+02   -2.08185e+02    4.22216e+01    4.32908e-06


DD  step 90744999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       90745000   181490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52101e+03    2.45507e+04    1.66253e+04    1.44473e+03   -4.18519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13919e+03    1.40825e+05    4.71400e+05   -2.77127e+04   -3.52699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96220e+04   -2.86876e+06    5.67097e+05   -2.30166e+06    9.94237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10857e+02   -2.07912e+02   -3.04558e+01    4.30918e-06


DD  step 90749999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       90750000   181500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30351e+03    2.42429e+04    1.65291e+04    1.37964e+03   -4.33144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31420e+03    1.41281e+05    4.72329e+05   -2.77129e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94364e+04   -2.87053e+06    5.64868e+05   -2.30566e+06    9.94303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.07915e+02    5.86468e+01    4.33790e-06


DD  step 90754999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       90755000   181510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80152e+03    2.40239e+04    1.65835e+04    1.47113e+03   -4.23545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22009e+03    1.41053e+05    4.70628e+05   -2.77064e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91567e+04   -2.87041e+06    5.64609e+05   -2.30580e+06    9.94370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.07818e+02   -7.27861e+01    4.38474e-06

Writing checkpoint, step 90759700 at Thu Sep 14 18:01:54 2023



DD  step 90759999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       90760000   181520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55314e+03    2.39421e+04    1.65596e+04    1.38326e+03   -4.35056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26070e+03    1.41552e+05    4.66214e+05   -2.76287e+04   -3.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95518e+04   -2.86547e+06    5.64939e+05   -2.30053e+06    9.94434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.06655e+02   -1.84655e+02    4.36002e-06


DD  step 90764999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       90765000   181530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69185e+03    2.41424e+04    1.65526e+04    1.46625e+03   -4.20854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18294e+03    1.40426e+05    4.73168e+05   -2.77000e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97293e+04   -2.87013e+06    5.65332e+05   -2.30480e+06    9.94508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.07723e+02    4.93682e+01    4.36264e-06


DD  step 90769999  vol min/aver 0.677  load imb.: force  4.7%  pme mesh/force 0.584
           Step           Time
       90770000   181540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57516e+03    2.43066e+04    1.65950e+04    1.42408e+03   -4.32563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17285e+03    1.40839e+05    4.71141e+05   -2.76889e+04   -3.52566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94795e+04   -2.86814e+06    5.66933e+05   -2.30121e+06    9.94574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.07556e+02   -2.28041e+01    4.29695e-06


DD  step 90774999  vol min/aver 0.667  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       90775000   181550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33426e+03    2.35799e+04    1.64045e+04    1.44311e+03   -4.21593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21490e+03    1.41666e+05    4.71156e+05   -2.76848e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97458e+04   -2.87181e+06    5.65586e+05   -2.30622e+06    9.94637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.07495e+02   -8.73424e+01    4.24645e-06


DD  step 90779999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       90780000   181560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57496e+03    2.37484e+04    1.65334e+04    1.45890e+03   -4.30038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16567e+03    1.41145e+05    4.73714e+05   -2.77133e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93619e+04   -2.87056e+06    5.67066e+05   -2.30349e+06    9.94704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10840e+02   -2.07922e+02    4.29285e+00    4.42495e-06


DD  step 90784999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       90785000   181570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51835e+03    2.40753e+04    1.65284e+04    1.34112e+03   -4.27568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24454e+03    1.40647e+05    4.74454e+05   -2.77057e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96908e+04   -2.86944e+06    5.65219e+05   -2.30422e+06    9.94771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.07808e+02    2.40428e+01    4.24291e-06


DD  step 90789999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       90790000   181580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54370e+03    2.36904e+04    1.65535e+04    1.46363e+03   -4.17400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26707e+03    1.40782e+05    4.72027e+05   -2.77279e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94764e+04   -2.87183e+06    5.64409e+05   -2.30742e+06    9.94842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.08140e+02   -2.77401e+01    4.21821e-06


DD  step 90794999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       90795000   181590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37071e+03    2.42479e+04    1.65148e+04    1.42449e+03   -4.21287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37512e+03    1.40610e+05    4.70226e+05   -2.77194e+04   -3.52497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93836e+04   -2.86875e+06    5.64594e+05   -2.30415e+06    9.94907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.08014e+02   -1.94405e+01    4.26238e-06


DD  step 90799999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       90800000   181600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64284e+03    2.37597e+04    1.66172e+04    1.44668e+03   -4.24630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25973e+03    1.40839e+05    4.74303e+05   -2.76718e+04   -3.52987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94107e+04   -2.86951e+06    5.63646e+05   -2.30586e+06    9.94978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08965e+02   -2.07299e+02   -4.97290e+01    4.18464e-06


DD  step 90804999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       90805000   181610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49126e+03    2.39052e+04    1.65292e+04    1.38776e+03   -4.37147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22780e+03    1.41003e+05    4.74494e+05   -2.77022e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93096e+04   -2.86880e+06    5.65475e+05   -2.30333e+06    9.95039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.07756e+02    7.24200e+01    4.33172e-06


DD  step 90809999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       90810000   181620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69633e+03    2.39132e+04    1.65778e+04    1.45078e+03   -4.30685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29109e+03    1.41002e+05    4.75511e+05   -2.77318e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96428e+04   -2.86990e+06    5.66339e+05   -2.30356e+06    9.95108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.08198e+02    9.49082e+01    4.35228e-06


DD  step 90814999  vol min/aver 0.689  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       90815000   181630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26813e+03    2.37464e+04    1.66403e+04    1.47166e+03   -4.26474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39037e+03    1.41525e+05    4.73334e+05   -2.77081e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94077e+04   -2.87151e+06    5.66057e+05   -2.30546e+06    9.95171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.07844e+02    3.83317e+01    4.28194e-06


DD  step 90819999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       90820000   181640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55209e+03    2.39258e+04    1.65665e+04    1.39936e+03   -4.21388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12998e+03    1.40406e+05    4.74488e+05   -2.77326e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93032e+04   -2.87230e+06    5.66431e+05   -2.30587e+06    9.95237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.08211e+02    9.80461e+00    4.20568e-06


DD  step 90824999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       90825000   181650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72395e+03    2.39311e+04    1.66132e+04    1.44088e+03   -4.21402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34817e+03    1.41500e+05    4.72894e+05   -2.77327e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94310e+04   -2.86873e+06    5.65354e+05   -2.30337e+06    9.95308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.08213e+02    5.73245e+01    4.38024e-06


DD  step 90829999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       90830000   181660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69809e+03    2.41918e+04    1.63953e+04    1.39127e+03   -4.20496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13832e+03    1.40700e+05    4.73117e+05   -2.77436e+04   -3.53028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95999e+04   -2.87099e+06    5.65180e+05   -2.30581e+06    9.95373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.08375e+02   -5.93658e+00    4.34422e-06


DD  step 90834999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       90835000   181670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28200e+03    2.37747e+04    1.66625e+04    1.38197e+03   -4.25207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33011e+03    1.41596e+05    4.73929e+05   -2.77562e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94991e+04   -2.87259e+06    5.65051e+05   -2.30754e+06    9.95437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.08565e+02    5.28507e+01    4.38044e-06


DD  step 90839999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       90840000   181680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55425e+03    2.41570e+04    1.64366e+04    1.46019e+03   -4.32862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19422e+03    1.40890e+05    4.73484e+05   -2.77083e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95395e+04   -2.86873e+06    5.61516e+05   -2.30722e+06    9.95508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07798e+02   -2.07847e+02    6.75157e+00    4.27555e-06


DD  step 90844999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.588
           Step           Time
       90845000   181690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65294e+03    2.40803e+04    1.65078e+04    1.37518e+03   -4.38017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30156e+03    1.41124e+05    4.72184e+05   -2.77087e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96606e+04   -2.86899e+06    5.65442e+05   -2.30355e+06    9.95575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.07853e+02    1.65109e+01    4.32044e-06


DD  step 90849999  vol min/aver 0.658  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       90850000   181700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69521e+03    2.41568e+04    1.63993e+04    1.31871e+03   -4.10959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22270e+03    1.40231e+05    4.70680e+05   -2.76728e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95789e+04   -2.87147e+06    5.65467e+05   -2.30601e+06    9.95644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.07315e+02   -1.01576e+02    4.30437e-06


DD  step 90854999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       90855000   181710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80618e+03    2.41270e+04    1.66362e+04    1.47242e+03   -4.32211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26578e+03    1.40503e+05    4.70072e+05   -2.77142e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95565e+04   -2.87043e+06    5.66250e+05   -2.30418e+06    9.95710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.07935e+02   -8.86282e+01    4.28357e-06


DD  step 90859999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       90860000   181720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66886e+03    2.41174e+04    1.64020e+04    1.40297e+03   -4.22818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34339e+03    1.40721e+05    4.74016e+05   -2.77370e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95804e+04   -2.87078e+06    5.65028e+05   -2.30576e+06    9.95781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.08277e+02    4.87410e+01    4.20650e-06


DD  step 90864999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       90865000   181730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42340e+03    2.38588e+04    1.66937e+04    1.38362e+03   -4.07831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28570e+03    1.41156e+05    4.74874e+05   -2.77491e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93224e+04   -2.86993e+06    5.65677e+05   -2.30425e+06    9.95844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.08459e+02    1.33377e+02    4.18099e-06


DD  step 90869999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       90870000   181740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48520e+03    2.39630e+04    1.63179e+04    1.38385e+03   -4.27664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28473e+03    1.41095e+05    4.72495e+05   -2.76910e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95746e+04   -2.86908e+06    5.65466e+05   -2.30362e+06    9.95906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.07587e+02    1.28307e+01    4.27030e-06


DD  step 90874999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       90875000   181750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49725e+03    2.39191e+04    1.65934e+04    1.49264e+03   -4.22617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26451e+03    1.40752e+05    4.74464e+05   -2.76878e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93419e+04   -2.86861e+06    5.64188e+05   -2.30442e+06    9.95979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.07539e+02    2.90270e+01    4.22499e-06


DD  step 90879999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       90880000   181760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60371e+03    2.36813e+04    1.63873e+04    1.56803e+03   -4.19262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34488e+03    1.40766e+05    4.71025e+05   -2.76843e+04   -3.52549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95853e+04   -2.86840e+06    5.66295e+05   -2.30211e+06    9.96042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.07487e+02   -2.54235e+01    4.28274e-06


DD  step 90884999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       90885000   181770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78993e+03    2.39427e+04    1.66348e+04    1.47755e+03   -4.15888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14086e+03    1.40491e+05    4.74204e+05   -2.76974e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94037e+04   -2.87090e+06    5.63774e+05   -2.30712e+06    9.96114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09035e+02   -2.07684e+02   -3.39153e+01    4.25044e-06

Writing checkpoint, step 90889900 at Thu Sep 14 18:16:54 2023



DD  step 90889999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       90890000   181780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71518e+03    2.41348e+04    1.64346e+04    1.39687e+03   -4.21617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35044e+03    1.40508e+05    4.73742e+05   -2.76572e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95571e+04   -2.86779e+06    5.65684e+05   -2.30211e+06    9.96175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.07082e+02    2.78203e+01    4.41231e-06


DD  step 90894999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       90895000   181790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54807e+03    2.34289e+04    1.62101e+04    1.40809e+03   -4.21922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26820e+03    1.41027e+05    4.72193e+05   -2.76691e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97123e+04   -2.87060e+06    5.62947e+05   -2.30766e+06    9.96240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08582e+02   -2.07260e+02   -3.46543e+01    4.27863e-06


DD  step 90899999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       90900000   181800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36959e+03    2.35279e+04    1.63390e+04    1.44840e+03   -4.21913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21750e+03    1.41237e+05    4.70127e+05   -2.77000e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95735e+04   -2.87153e+06    5.62713e+05   -2.30881e+06    9.96309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08454e+02   -2.07722e+02   -3.67521e+01    4.25245e-06


DD  step 90904999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       90905000   181810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52094e+03    2.44477e+04    1.62850e+04    1.38542e+03   -4.16004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22922e+03    1.41125e+05    4.70823e+05   -2.77406e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93247e+04   -2.87118e+06    5.65300e+05   -2.30588e+06    9.96376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.08331e+02   -4.45230e+01    4.26135e-06


DD  step 90909999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       90910000   181820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49592e+03    2.41053e+04    1.67885e+04    1.48622e+03   -4.27327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38102e+03    1.40712e+05    4.72499e+05   -2.76778e+04   -3.52581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96294e+04   -2.86666e+06    5.65723e+05   -2.30094e+06    9.96445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.07390e+02    6.05555e+01    4.35369e-06


DD  step 90914999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       90915000   181830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18488e+03    2.39606e+04    1.64957e+04    1.51158e+03   -4.14851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24311e+03    1.40759e+05    4.69837e+05   -2.77273e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95862e+04   -2.87121e+06    5.65398e+05   -2.30582e+06    9.96510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.08132e+02   -1.48773e+01    4.22226e-06


DD  step 90919999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       90920000   181840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55320e+03    2.43116e+04    1.66011e+04    1.47806e+03   -4.22122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23325e+03    1.41228e+05    4.73263e+05   -2.77377e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96985e+04   -2.86821e+06    5.66066e+05   -2.30215e+06    9.96577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.08287e+02    7.41879e+01    4.31008e-06


DD  step 90924999  vol min/aver 0.703  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       90925000   181850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65750e+03    2.39936e+04    1.63277e+04    1.43120e+03   -4.27057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25204e+03    1.40816e+05    4.71741e+05   -2.76690e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94796e+04   -2.87116e+06    5.65158e+05   -2.30600e+06    9.96647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.07258e+02   -5.87186e+01    4.23001e-06


DD  step 90929999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       90930000   181860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79341e+03    2.37535e+04    1.66888e+04    1.48692e+03   -4.14366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24912e+03    1.40574e+05    4.72590e+05   -2.77090e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91903e+04   -2.86944e+06    5.65252e+05   -2.30419e+06    9.96711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.07857e+02   -4.00045e+01    4.20425e-06


DD  step 90934999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       90935000   181870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52959e+03    2.40672e+04    1.64941e+04    1.47667e+03   -4.16124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16891e+03    1.40948e+05    4.71054e+05   -2.77148e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93799e+04   -2.87045e+06    5.65329e+05   -2.30512e+06    9.96777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.07944e+02   -2.29970e+01    4.22136e-06


DD  step 90939999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       90940000   181880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69755e+03    2.41031e+04    1.64835e+04    1.35222e+03   -4.23890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13267e+03    1.41007e+05    4.74533e+05   -2.77357e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92746e+04   -2.87113e+06    5.66774e+05   -2.30436e+06    9.96845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.08258e+02    3.91658e+01    4.19154e-06


DD  step 90944999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       90945000   181890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39753e+03    2.39223e+04    1.64622e+04    1.50833e+03   -4.26976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31496e+03    1.41091e+05    4.71317e+05   -2.77385e+04   -3.53032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94224e+04   -2.87289e+06    5.64939e+05   -2.30795e+06    9.96907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.08300e+02   -2.99000e+01    4.18642e-06


DD  step 90949999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       90950000   181900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52289e+03    2.41164e+04    1.65652e+04    1.47060e+03   -4.32707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21708e+03    1.40836e+05    4.75165e+05   -2.77345e+04   -3.53116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96932e+04   -2.86964e+06    5.64686e+05   -2.30495e+06    9.96977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.08240e+02    5.37676e+01    4.23932e-06


DD  step 90954999  vol min/aver 0.700  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       90955000   181910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52951e+03    2.39618e+04    1.63997e+04    1.36615e+03   -4.23432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20257e+03    1.41142e+05    4.74113e+05   -2.76746e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91115e+04   -2.87332e+06    5.64918e+05   -2.30840e+06    9.97040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.07341e+02   -3.06421e+00    4.37156e-06


DD  step 90959999  vol min/aver 0.679  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       90960000   181920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59590e+03    2.37555e+04    1.63845e+04    1.48508e+03   -4.24484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15088e+03    1.40750e+05    4.77353e+05   -2.77256e+04   -3.53693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94037e+04   -2.87403e+06    5.66124e+05   -2.30790e+06    9.97107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.08106e+02    9.51049e+01    4.20714e-06


DD  step 90964999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       90965000   181930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57525e+03    2.40131e+04    1.64466e+04    1.36863e+03   -4.22866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31037e+03    1.40734e+05    4.69568e+05   -2.76814e+04   -3.52439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96107e+04   -2.86867e+06    5.64113e+05   -2.30456e+06    9.97173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09222e+02   -2.07444e+02   -4.31283e+01    4.38116e-06


DD  step 90969999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       90970000   181940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28882e+03    2.40025e+04    1.65763e+04    1.40631e+03   -4.28518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31974e+03    1.40911e+05    4.71637e+05   -2.77691e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92979e+04   -2.87233e+06    5.65682e+05   -2.30664e+06    9.97242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.08759e+02    2.40063e+01    4.31130e-06


DD  step 90974999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       90975000   181950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33069e+03    2.39417e+04    1.65075e+04    1.43146e+03   -4.18074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33162e+03    1.41382e+05    4.73607e+05   -2.77216e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97512e+04   -2.87184e+06    5.64437e+05   -2.30741e+06    9.97315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.08046e+02    6.44354e+01    4.25076e-06


DD  step 90979999  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       90980000   181960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29748e+03    2.38515e+04    1.66197e+04    1.35636e+03   -4.20465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32497e+03    1.41178e+05    4.74714e+05   -2.77177e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94415e+04   -2.87117e+06    5.66799e+05   -2.30437e+06    9.97376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.07987e+02    7.15829e+01    4.21193e-06


DD  step 90984999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       90985000   181970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57273e+03    2.36915e+04    1.64718e+04    1.42175e+03   -4.23136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43434e+03    1.41028e+05    4.73265e+05   -2.76923e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95047e+04   -2.87080e+06    5.64628e+05   -2.30617e+06    9.97446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.07606e+02    1.49165e+00    4.23665e-06


DD  step 90989999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       90990000   181980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59345e+03    2.39652e+04    1.66840e+04    1.45920e+03   -4.20744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38689e+03    1.40934e+05    4.70405e+05   -2.77462e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94317e+04   -2.87194e+06    5.65901e+05   -2.30604e+06    9.97508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.08415e+02   -8.20410e+01    4.29634e-06


DD  step 90994999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       90995000   181990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52061e+03    2.41610e+04    1.66003e+04    1.47394e+03   -4.19270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28193e+03    1.41268e+05    4.69413e+05   -2.77197e+04   -3.52565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93463e+04   -2.86949e+06    5.67194e+05   -2.30230e+06    9.97582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.08018e+02   -3.21030e+01    4.21993e-06


DD  step 90999999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       91000000   182000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61493e+03    2.38110e+04    1.63912e+04    1.36287e+03   -4.28323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31591e+03    1.41156e+05    4.73719e+05   -2.77302e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93606e+04   -2.87134e+06    5.63558e+05   -2.30778e+06    9.97647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08917e+02   -2.08175e+02    6.14427e+01    4.26805e-06


DD  step 91004999  vol min/aver 0.686  load imb.: force  1.8%  pme mesh/force 0.562
           Step           Time
       91005000   182010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32159e+03    2.42374e+04    1.64621e+04    1.42486e+03   -4.19447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25079e+03    1.41014e+05    4.72541e+05   -2.76367e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96639e+04   -2.86688e+06    5.65596e+05   -2.30128e+06    9.97712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.06775e+02   -4.45691e+01    4.26684e-06


DD  step 91009999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       91010000   182020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48666e+03    2.36126e+04    1.64407e+04    1.49816e+03   -4.21132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34963e+03    1.41490e+05    4.69438e+05   -2.77095e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92878e+04   -2.87184e+06    5.65734e+05   -2.30611e+06    9.97779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.07865e+02   -6.16765e+01    4.20956e-06


DD  step 91014999  vol min/aver 0.697  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       91015000   182030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41364e+03    2.41201e+04    1.64434e+04    1.36436e+03   -4.24198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31686e+03    1.40836e+05    4.70438e+05   -2.77049e+04   -3.52669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95260e+04   -2.87018e+06    5.65378e+05   -2.30480e+06    9.97845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.07796e+02    1.59694e+00    4.27418e-06


DD  step 91019999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       91020000   182040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49179e+03    2.42499e+04    1.65298e+04    1.39313e+03   -4.18433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22239e+03    1.41134e+05    4.72681e+05   -2.77664e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94906e+04   -2.86958e+06    5.67007e+05   -2.30257e+06    9.97913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10808e+02   -2.08718e+02    4.06055e+01    4.36038e-06

Writing checkpoint, step 91020150 at Thu Sep 14 18:31:54 2023



DD  step 91024999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       91025000   182050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59202e+03    2.41446e+04    1.64633e+04    1.39642e+03   -4.22126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32087e+03    1.41005e+05    4.75796e+05   -2.77450e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95469e+04   -2.87114e+06    5.65357e+05   -2.30578e+06    9.97979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.08397e+02    8.50887e+01    4.27053e-06


DD  step 91029999  vol min/aver 0.666  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       91030000   182060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53144e+03    2.38696e+04    1.64118e+04    1.50962e+03   -4.12731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26483e+03    1.40544e+05    4.70287e+05   -2.77161e+04   -3.52531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92422e+04   -2.86949e+06    5.65800e+05   -2.30369e+06    9.98044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.07963e+02   -4.80228e+01    4.25561e-06


DD  step 91034999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       91035000   182070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31934e+03    2.36887e+04    1.66413e+04    1.37134e+03   -4.21182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25929e+03    1.41187e+05    4.72125e+05   -2.77442e+04   -3.53322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91531e+04   -2.87543e+06    5.64557e+05   -2.31088e+06    9.98111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.08385e+02   -3.04742e+01    4.19747e-06


DD  step 91039999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       91040000   182080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41630e+03    2.39519e+04    1.64338e+04    1.32799e+03   -4.25862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28452e+03    1.41274e+05    4.72892e+05   -2.76773e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95195e+04   -2.87057e+06    5.64077e+05   -2.30649e+06    9.98178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.07382e+02   -2.64138e+01    4.13759e-06


DD  step 91044999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       91045000   182090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66089e+03    2.40729e+04    1.65818e+04    1.38274e+03   -4.25335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10229e+03    1.41191e+05    4.70284e+05   -2.76900e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92939e+04   -2.87058e+06    5.65172e+05   -2.30541e+06    9.98247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.07573e+02   -1.18567e+02    4.29756e-06


DD  step 91049999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       91050000   182100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26802e+03    2.37415e+04    1.64231e+04    1.39440e+03   -4.33307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33156e+03    1.40964e+05    4.72323e+05   -2.76962e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92915e+04   -2.87262e+06    5.64861e+05   -2.30776e+06    9.98314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.07665e+02   -1.61969e+01    4.18524e-06


DD  step 91054999  vol min/aver 0.673  load imb.: force  4.3%  pme mesh/force 0.584
           Step           Time
       91055000   182110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70963e+03    2.42628e+04    1.64961e+04    1.44991e+03   -4.07589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18071e+03    1.41174e+05    4.73021e+05   -2.76815e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96908e+04   -2.86836e+06    5.69263e+05   -2.29910e+06    9.98381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.07444e+02   -2.39397e+01    4.26737e-06


DD  step 91059999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       91060000   182120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47734e+03    2.39036e+04    1.65250e+04    1.48808e+03   -4.17360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30938e+03    1.41340e+05    4.74649e+05   -2.76931e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94337e+04   -2.87171e+06    5.66152e+05   -2.30556e+06    9.98448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.07619e+02    3.48141e+01    4.32046e-06


DD  step 91064999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       91065000   182130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57812e+03    2.38614e+04    1.65878e+04    1.34999e+03   -4.23757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24496e+03    1.40403e+05    4.69633e+05   -2.76493e+04   -3.52493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96398e+04   -2.86952e+06    5.64877e+05   -2.30464e+06    9.98516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.06963e+02   -1.33668e+02    4.19615e-06


DD  step 91069999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       91070000   182140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48844e+03    2.39384e+04    1.67138e+04    1.42093e+03   -4.23421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22287e+03    1.41436e+05    4.74429e+05   -2.77180e+04   -3.53016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94499e+04   -2.86901e+06    5.66977e+05   -2.30203e+06    9.98583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.07992e+02    3.02069e+01    4.28952e-06


DD  step 91074999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       91075000   182150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67364e+03    2.41382e+04    1.67149e+04    1.34369e+03   -4.29445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34734e+03    1.41143e+05    4.72574e+05   -2.76450e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94042e+04   -2.87000e+06    5.64874e+05   -2.30513e+06    9.98648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.06899e+02   -1.65782e+01    4.34129e-06


DD  step 91079999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       91080000   182160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72400e+03    2.43513e+04    1.66620e+04    1.41747e+03   -4.30318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05838e+03    1.40846e+05    4.75034e+05   -2.76918e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95518e+04   -2.86818e+06    5.64739e+05   -2.30344e+06    9.98716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.07600e+02    1.28361e+01    4.26379e-06


DD  step 91084999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       91085000   182170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44032e+03    2.42701e+04    1.65856e+04    1.44793e+03   -4.25646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20958e+03    1.40874e+05    4.71053e+05   -2.76876e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96422e+04   -2.86798e+06    5.65835e+05   -2.30215e+06    9.98780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.07537e+02   -3.12199e+01    4.17017e-06


DD  step 91089999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       91090000   182180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69396e+03    2.40543e+04    1.65737e+04    1.43041e+03   -4.30684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28939e+03    1.41346e+05    4.70843e+05   -2.77365e+04   -3.52795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96046e+04   -2.87016e+06    5.66826e+05   -2.30333e+06    9.98844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10709e+02   -2.08269e+02   -8.36259e+00    4.13402e-06


DD  step 91094999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       91095000   182190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70134e+03    2.40144e+04    1.65971e+04    1.44365e+03   -4.30938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13959e+03    1.40319e+05    4.72464e+05   -2.76922e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95941e+04   -2.87244e+06    5.66025e+05   -2.30641e+06    9.98910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.07606e+02   -8.52066e+01    4.22581e-06


DD  step 91099999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       91100000   182200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45753e+03    2.41273e+04    1.66632e+04    1.45614e+03   -4.16608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26547e+03    1.41182e+05    4.71681e+05   -2.76738e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.87138e+06    5.65352e+05   -2.30603e+06    9.98976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.07330e+02   -4.57867e+01    4.26334e-06


DD  step 91104999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       91105000   182210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80334e+03    2.39065e+04    1.66246e+04    1.42437e+03   -4.33485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24474e+03    1.40871e+05    4.75552e+05   -2.76831e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95800e+04   -2.86939e+06    5.65302e+05   -2.30409e+06    9.99040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.07469e+02    7.82138e+01    4.22605e-06


DD  step 91109999  vol min/aver 0.677  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       91110000   182220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55299e+03    2.35112e+04    1.64630e+04    1.42506e+03   -4.19839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24820e+03    1.41303e+05    4.76339e+05   -2.77005e+04   -3.53530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.87289e+06    5.62815e+05   -2.31007e+06    9.99106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08510e+02   -2.07729e+02    4.38409e+01    4.32080e-06


DD  step 91114999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       91115000   182230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11900e+03    2.43540e+04    1.63676e+04    1.39125e+03   -4.27054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23941e+03    1.40995e+05    4.71056e+05   -2.77094e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93560e+04   -2.87217e+06    5.66616e+05   -2.30555e+06    9.99170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.07863e+02   -3.70995e+01    4.42885e-06


DD  step 91119999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       91120000   182240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03122e+03    2.39137e+04    1.65206e+04    1.46183e+03   -4.13914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26513e+03    1.41574e+05    4.72218e+05   -2.76952e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95986e+04   -2.87111e+06    5.65931e+05   -2.30518e+06    9.99233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.07650e+02    3.79364e-01    4.25505e-06


DD  step 91124999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       91125000   182250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71475e+03    2.38388e+04    1.65703e+04    1.43475e+03   -4.34353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06943e+03    1.41165e+05    4.71890e+05   -2.77092e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92984e+04   -2.87264e+06    5.64040e+05   -2.30860e+06    9.99301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09181e+02   -2.07860e+02   -5.91381e+01    4.29736e-06


DD  step 91129999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       91130000   182260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46234e+03    2.40669e+04    1.65854e+04    1.51449e+03   -4.24748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20673e+03    1.41002e+05    4.75813e+05   -2.76940e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95141e+04   -2.87063e+06    5.64812e+05   -2.30582e+06    9.99371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.07633e+02    3.58630e+01    4.23276e-06


DD  step 91134999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       91135000   182270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64619e+03    2.39448e+04    1.66864e+04    1.47834e+03   -4.34105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10986e+03    1.41271e+05    4.70610e+05   -2.76848e+04   -3.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95358e+04   -2.86932e+06    5.66846e+05   -2.30247e+06    9.99434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.07494e+02   -9.97421e+01    4.20384e-06


DD  step 91139999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       91140000   182280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48324e+03    2.41892e+04    1.68324e+04    1.46514e+03   -4.42512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20663e+03    1.40926e+05    4.74619e+05   -2.77004e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93206e+04   -2.86999e+06    5.67481e+05   -2.30251e+06    9.99496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11068e+02   -2.07728e+02    5.53423e+01    4.29498e-06


DD  step 91144999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       91145000   182290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26138e+03    2.36063e+04    1.66011e+04    1.38061e+03   -4.37092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20575e+03    1.41633e+05    4.74300e+05   -2.77580e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92362e+04   -2.87403e+06    5.66175e+05   -2.30786e+06    9.99566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.08591e+02    7.88251e+01    4.48489e-06


DD  step 91149999  vol min/aver 0.690  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       91150000   182300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47562e+03    2.40588e+04    1.64663e+04    1.39774e+03   -4.28601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22911e+03    1.41399e+05    4.78653e+05   -2.77446e+04   -3.53847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94955e+04   -2.87332e+06    5.65113e+05   -2.30821e+06    9.99638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.08391e+02    1.41870e+02    4.34602e-06

Writing checkpoint, step 91150400 at Thu Sep 14 18:46:54 2023



DD  step 91154999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       91155000   182310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38202e+03    2.38584e+04    1.66564e+04    1.48314e+03   -4.33381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34498e+03    1.41590e+05    4.74712e+05   -2.77381e+04   -3.53377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94149e+04   -2.87240e+06    5.63986e+05   -2.30842e+06    9.99702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.08293e+02    4.93792e+01    4.30408e-06


DD  step 91159999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       91160000   182320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65193e+03    2.37527e+04    1.64371e+04    1.51719e+03   -4.21741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23599e+03    1.41592e+05    4.73367e+05   -2.77784e+04   -3.53217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92467e+04   -2.87236e+06    5.67212e+05   -2.30515e+06    9.99766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.08898e+02    4.30892e+01    4.20510e-06


DD  step 91164999  vol min/aver 0.697  load imb.: force  1.7%  pme mesh/force 0.557
           Step           Time
       91165000   182330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42687e+03    2.37197e+04    1.66906e+04    1.43516e+03   -4.21699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26233e+03    1.41368e+05    4.69960e+05   -2.76709e+04   -3.52486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95423e+04   -2.86834e+06    5.63855e+05   -2.30449e+06    9.99829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.07287e+02   -9.39606e+01    4.34917e-06


DD  step 91169999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       91170000   182340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51470e+03    2.38125e+04    1.64780e+04    1.42535e+03   -4.27389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29232e+03    1.41685e+05    4.73294e+05   -2.77333e+04   -3.53157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95746e+04   -2.87150e+06    5.64540e+05   -2.30696e+06    9.99903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.08221e+02    1.47108e+01    4.30229e-06


DD  step 91174999  vol min/aver 0.667  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       91175000   182350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61772e+03    2.40333e+04    1.64132e+04    1.52686e+03   -4.26732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19315e+03    1.41509e+05    4.73925e+05   -2.76776e+04   -3.53262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93367e+04   -2.87201e+06    5.66054e+05   -2.30595e+06    9.99967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.07386e+02    2.65165e+01    4.27766e-06


DD  step 91179999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       91180000   182360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51500e+03    2.37485e+04    1.65498e+04    1.38756e+03   -4.21295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36865e+03    1.41722e+05    4.76049e+05   -2.77575e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95944e+04   -2.87083e+06    5.67103e+05   -2.30373e+06    1.00003e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10860e+02   -2.08585e+02    1.45232e+02    4.38470e-06


DD  step 91184999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       91185000   182370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30588e+03    2.40262e+04    1.67105e+04    1.40062e+03   -4.32460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32047e+03    1.41576e+05    4.73060e+05   -2.77014e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93110e+04   -2.86893e+06    5.68482e+05   -2.30045e+06    1.00010e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11616e+02   -2.07744e+02    5.81619e+01    4.40756e-06


DD  step 91189999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       91190000   182380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60132e+03    2.40543e+04    1.65899e+04    1.51492e+03   -4.23683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24172e+03    1.41658e+05    4.73717e+05   -2.76680e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93738e+04   -2.86808e+06    5.67927e+05   -2.30016e+06    1.00017e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11312e+02   -2.07243e+02    1.57699e+01    4.22886e-06


DD  step 91194999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.549
           Step           Time
       91195000   182390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91974e+03    2.41586e+04    1.67041e+04    1.37432e+03   -4.29099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07146e+03    1.40814e+05    4.73161e+05   -2.76976e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95823e+04   -2.86914e+06    5.63702e+05   -2.30544e+06    1.00023e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08996e+02   -2.07687e+02   -3.02733e+01    4.19686e-06


DD  step 91199999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       91200000   182400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48869e+03    2.38787e+04    1.66929e+04    1.45607e+03   -4.28056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26418e+03    1.40836e+05    4.74724e+05   -2.76441e+04   -3.53004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93963e+04   -2.86922e+06    5.65079e+05   -2.30414e+06    1.00030e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.06886e+02   -2.52516e+00    4.33125e-06


DD  step 91204999  vol min/aver 0.651  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       91205000   182410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59389e+03    2.41666e+04    1.63576e+04    1.31381e+03   -4.16989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46721e+03    1.41319e+05    4.72233e+05   -2.77372e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94666e+04   -2.86818e+06    5.68403e+05   -2.29977e+06    1.00037e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11573e+02   -2.08280e+02    4.79004e+01    4.38294e-06


DD  step 91209999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       91210000   182420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65006e+03    2.42116e+04    1.65385e+04    1.36208e+03   -4.29218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17260e+03    1.40891e+05    4.73103e+05   -2.76961e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95986e+04   -2.87243e+06    5.67632e+05   -2.30480e+06    1.00043e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11150e+02   -2.07664e+02   -1.12235e+01    4.24932e-06


DD  step 91214999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       91215000   182430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37435e+03    2.38661e+04    1.65025e+04    1.50717e+03   -4.26565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27824e+03    1.41187e+05    4.73956e+05   -2.76916e+04   -3.53188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94800e+04   -2.87168e+06    5.64833e+05   -2.30685e+06    1.00050e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.07596e+02    4.75311e+00    4.29397e-06


DD  step 91219999  vol min/aver 0.638  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       91220000   182440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55231e+03    2.41523e+04    1.67878e+04    1.41591e+03   -4.35146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24231e+03    1.40762e+05    4.71021e+05   -2.77385e+04   -3.52701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94326e+04   -2.86973e+06    5.65413e+05   -2.30432e+06    1.00057e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.08299e+02   -6.50580e+01    4.40382e-06


DD  step 91224999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       91225000   182450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57111e+03    2.35259e+04    1.66463e+04    1.35251e+03   -4.24872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28245e+03    1.41052e+05    4.76477e+05   -2.77265e+04   -3.53445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91915e+04   -2.87232e+06    5.66930e+05   -2.30539e+06    1.00063e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.08119e+02    4.80035e+01    4.30004e-06


DD  step 91229999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       91230000   182460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30222e+03    2.36338e+04    1.66624e+04    1.45811e+03   -4.21360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27508e+03    1.41395e+05    4.71985e+05   -2.76458e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96598e+04   -2.87171e+06    5.64387e+05   -2.30732e+06    1.00070e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09372e+02   -2.06912e+02   -3.90081e+01    4.29544e-06


DD  step 91234999  vol min/aver 0.654  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       91235000   182470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71236e+03    2.35979e+04    1.66240e+04    1.44721e+03   -4.29543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47894e+03    1.41163e+05    4.71488e+05   -2.77517e+04   -3.52821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92048e+04   -2.87054e+06    5.65906e+05   -2.30464e+06    1.00077e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08498e+02    3.52836e+01    4.28986e-06


DD  step 91239999  vol min/aver 0.679  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       91240000   182480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26512e+03    2.41293e+04    1.66425e+04    1.48153e+03   -4.28088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39044e+03    1.41056e+05    4.72945e+05   -2.77020e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94445e+04   -2.87156e+06    5.66834e+05   -2.30472e+06    1.00083e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10713e+02   -2.07752e+02    1.97334e+01    4.31168e-06


DD  step 91244999  vol min/aver 0.662  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       91245000   182490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65857e+03    2.42451e+04    1.65861e+04    1.41555e+03   -4.23527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32291e+03    1.40545e+05    4.76227e+05   -2.76577e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96359e+04   -2.86955e+06    5.65990e+05   -2.30356e+06    1.00090e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.07088e+02    6.67993e+01    4.19703e-06


DD  step 91249999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       91250000   182500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52264e+03    2.43866e+04    1.65525e+04    1.50265e+03   -4.31864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15120e+03    1.41131e+05    4.70460e+05   -2.76760e+04   -3.52467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94491e+04   -2.86751e+06    5.68429e+05   -2.29908e+06    1.00097e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11587e+02   -2.07363e+02   -4.74792e+01    4.28551e-06


DD  step 91254999  vol min/aver 0.690  load imb.: force  4.0%  pme mesh/force 0.574
           Step           Time
       91255000   182510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61957e+03    2.39240e+04    1.64706e+04    1.43155e+03   -4.23951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32217e+03    1.40967e+05    4.72603e+05   -2.76948e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94969e+04   -2.86911e+06    5.67278e+05   -2.30183e+06    1.00104e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10956e+02   -2.07645e+02   -1.54584e+01    4.38974e-06


DD  step 91259999  vol min/aver 0.657  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       91260000   182520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47780e+03    2.34294e+04    1.65484e+04    1.42388e+03   -4.32554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25548e+03    1.41550e+05    4.70487e+05   -2.76308e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94927e+04   -2.87216e+06    5.64742e+05   -2.30742e+06    1.00110e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.06687e+02   -7.18044e+01    4.33781e-06


DD  step 91264999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       91265000   182530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51313e+03    2.37606e+04    1.65442e+04    1.40549e+03   -4.18158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20298e+03    1.41414e+05    4.76113e+05   -2.76989e+04   -3.53462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93920e+04   -2.87216e+06    5.64111e+05   -2.30805e+06    1.00117e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09221e+02   -2.07706e+02    3.18993e+01    4.22178e-06


DD  step 91269999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       91270000   182540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48026e+03    2.36732e+04    1.64351e+04    1.45826e+03   -4.15828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25974e+03    1.42067e+05    4.75858e+05   -2.76598e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93974e+04   -2.87073e+06    5.65089e+05   -2.30564e+06    1.00123e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.07121e+02    4.66932e+01    4.32657e-06


DD  step 91274999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       91275000   182550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63825e+03    2.39304e+04    1.65450e+04    1.39732e+03   -4.27815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29033e+03    1.41301e+05    4.72524e+05   -2.76921e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95838e+04   -2.87043e+06    5.67407e+05   -2.30303e+06    1.00130e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11027e+02   -2.07603e+02   -2.39127e+01    4.41778e-06


DD  step 91279999  vol min/aver 0.672  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       91280000   182560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65902e+03    2.37685e+04    1.63622e+04    1.39422e+03   -4.16489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30247e+03    1.40836e+05    4.73452e+05   -2.77142e+04   -3.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95348e+04   -2.86818e+06    5.65298e+05   -2.30288e+06    1.00137e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.07935e+02    6.06763e+01    4.24478e-06

Writing checkpoint, step 91280650 at Thu Sep 14 19:01:54 2023



DD  step 91284999  vol min/aver 0.671  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       91285000   182570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35927e+03    2.40721e+04    1.63678e+04    1.32174e+03   -4.32811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26044e+03    1.40807e+05    4.70552e+05   -2.77123e+04   -3.52804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94364e+04   -2.87190e+06    5.63859e+05   -2.30804e+06    1.00143e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09082e+02   -2.07907e+02   -7.44106e+01    4.44439e-06


DD  step 91289999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       91290000   182580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54349e+03    2.36825e+04    1.67098e+04    1.49500e+03   -4.23592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30929e+03    1.41103e+05    4.73971e+05   -2.77001e+04   -3.53120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93670e+04   -2.87096e+06    5.67392e+05   -2.30356e+06    1.00150e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11019e+02   -2.07724e+02    2.63097e+01    4.19622e-06


DD  step 91294999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       91295000   182590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53193e+03    2.43511e+04    1.67187e+04    1.44711e+03   -4.34457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13782e+03    1.40771e+05    4.73743e+05   -2.77196e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95940e+04   -2.86800e+06    5.64668e+05   -2.30333e+06    1.00157e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.08016e+02    3.25187e+01    4.38917e-06


DD  step 91299999  vol min/aver 0.691  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       91300000   182600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28294e+03    2.40412e+04    1.65208e+04    1.45657e+03   -4.22060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34861e+03    1.40920e+05    4.71853e+05   -2.77012e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94642e+04   -2.87152e+06    5.64679e+05   -2.30684e+06    1.00164e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.07741e+02   -2.58812e+01    4.38581e-06


DD  step 91304999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       91305000   182610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60619e+03    2.40479e+04    1.65897e+04    1.41974e+03   -4.36626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23253e+03    1.41024e+05    4.70526e+05   -2.76522e+04   -3.52519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94997e+04   -2.86826e+06    5.66142e+05   -2.30212e+06    1.00170e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.07006e+02   -6.25592e+01    4.37381e-06


DD  step 91309999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       91310000   182620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53013e+03    2.38097e+04    1.66273e+04    1.47991e+03   -4.22863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31644e+03    1.41031e+05    4.71294e+05   -2.76832e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96607e+04   -2.86946e+06    5.67452e+05   -2.30201e+06    1.00176e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.07470e+02   -2.59523e+00    4.39726e-06


DD  step 91314999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       91315000   182630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61981e+03    2.39129e+04    1.67302e+04    1.52482e+03   -4.31832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24687e+03    1.41279e+05    4.72303e+05   -2.77193e+04   -3.52788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94168e+04   -2.86889e+06    5.65089e+05   -2.30380e+06    1.00183e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.08012e+02   -5.83878e-01    4.27723e-06


DD  step 91319999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       91320000   182640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71152e+03    2.38446e+04    1.64751e+04    1.37793e+03   -4.35038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23643e+03    1.41684e+05    4.69256e+05   -2.77115e+04   -3.52445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96231e+04   -2.86831e+06    5.65702e+05   -2.30261e+06    1.00190e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07895e+02   -7.13810e+01    4.22296e-06


DD  step 91324999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       91325000   182650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60917e+03    2.42239e+04    1.64603e+04    1.42994e+03   -4.36546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24609e+03    1.39848e+05    4.72028e+05   -2.76729e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96180e+04   -2.86902e+06    5.64394e+05   -2.30462e+06    1.00196e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.07316e+02   -3.81092e+01    4.35086e-06


DD  step 91329999  vol min/aver 0.693  load imb.: force  4.1%  pme mesh/force 0.584
           Step           Time
       91330000   182660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35858e+03    2.37350e+04    1.65962e+04    1.46878e+03   -4.07381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26334e+03    1.41014e+05    4.71622e+05   -2.76897e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94886e+04   -2.87010e+06    5.65263e+05   -2.30484e+06    1.00203e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.07568e+02   -1.82329e+01    4.21244e-06


DD  step 91334999  vol min/aver 0.669  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       91335000   182670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52915e+03    2.35746e+04    1.65290e+04    1.45243e+03   -4.26299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21322e+03    1.41024e+05    4.70120e+05   -2.77452e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93195e+04   -2.87166e+06    5.64178e+05   -2.30748e+06    1.00209e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.08400e+02   -4.92715e+01    4.31894e-06


DD  step 91339999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       91340000   182680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58321e+03    2.41837e+04    1.67174e+04    1.49616e+03   -4.29555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42464e+03    1.40844e+05    4.72521e+05   -2.77203e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96818e+04   -2.86851e+06    5.64950e+05   -2.30356e+06    1.00217e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.08026e+02    4.12723e+01    4.37531e-06


DD  step 91344999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       91345000   182690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38642e+03    2.38205e+04    1.65379e+04    1.32824e+03   -4.24719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35066e+03    1.41857e+05    4.72222e+05   -2.77326e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96223e+04   -2.87199e+06    5.63547e+05   -2.30844e+06    1.00223e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08911e+02   -2.08210e+02   -5.68991e+00    4.24943e-06


DD  step 91349999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       91350000   182700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36560e+03    2.33134e+04    1.65106e+04    1.38482e+03   -4.23687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42720e+03    1.41199e+05    4.71437e+05   -2.77042e+04   -3.53172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93542e+04   -2.87467e+06    5.64278e+05   -2.31039e+06    1.00230e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.07786e+02   -4.48760e+01    4.19691e-06


DD  step 91354999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       91355000   182710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45943e+03    2.40716e+04    1.65940e+04    1.46423e+03   -4.22547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19217e+03    1.41076e+05    4.72282e+05   -2.77199e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93652e+04   -2.87115e+06    5.63096e+05   -2.30805e+06    1.00236e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08664e+02   -2.08021e+02   -3.83710e+01    4.44044e-06


DD  step 91359999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.551
           Step           Time
       91360000   182720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22242e+03    2.42166e+04    1.65897e+04    1.47072e+03   -4.27396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35401e+03    1.41369e+05    4.73740e+05   -2.77130e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97454e+04   -2.87108e+06    5.64292e+05   -2.30678e+06    1.00243e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.07917e+02    2.42565e+01    4.31248e-06


DD  step 91364999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       91365000   182730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18915e+03    2.38984e+04    1.65262e+04    1.43122e+03   -4.20242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13172e+03    1.41137e+05    4.71902e+05   -2.77218e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93812e+04   -2.87443e+06    5.65190e+05   -2.30924e+06    1.00249e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.08049e+02   -3.95675e+01    4.31567e-06


DD  step 91369999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       91370000   182740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36320e+03    2.42194e+04    1.65788e+04    1.47801e+03   -4.28068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26315e+03    1.40768e+05    4.71683e+05   -2.77310e+04   -3.52677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94084e+04   -2.86902e+06    5.64324e+05   -2.30470e+06    1.00256e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09337e+02   -2.08187e+02    2.05967e+01    4.30948e-06


DD  step 91374999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       91375000   182750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48914e+03    2.35332e+04    1.67799e+04    1.39798e+03   -4.23941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32131e+03    1.41348e+05    4.73834e+05   -2.77088e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92734e+04   -2.87030e+06    5.66854e+05   -2.30345e+06    1.00262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.07854e+02    5.24482e+01    4.11934e-06


DD  step 91379999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       91380000   182760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54391e+03    2.39884e+04    1.65678e+04    1.44133e+03   -4.30217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40738e+03    1.41080e+05    4.71598e+05   -2.77139e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95400e+04   -2.86843e+06    5.65768e+05   -2.30266e+06    1.00270e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.07930e+02    1.44042e+01    4.29727e-06


DD  step 91384999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       91385000   182770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76325e+03    2.39972e+04    1.63122e+04    1.39237e+03   -4.21737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18362e+03    1.40637e+05    4.71070e+05   -2.76754e+04   -3.52674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95189e+04   -2.86976e+06    5.64299e+05   -2.30546e+06    1.00276e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.07354e+02   -6.14040e+01    4.26541e-06


DD  step 91389999  vol min/aver 0.668  load imb.: force  3.7%  pme mesh/force 0.559
           Step           Time
       91390000   182780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78364e+03    2.36100e+04    1.64109e+04    1.35947e+03   -4.11266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38102e+03    1.40892e+05    4.75917e+05   -2.77060e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93324e+04   -2.87045e+06    5.66485e+05   -2.30397e+06    1.00283e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.07812e+02    3.06195e+01    4.21556e-06


DD  step 91394999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       91395000   182790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58109e+03    2.40870e+04    1.64868e+04    1.45935e+03   -4.16336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24639e+03    1.41083e+05    4.71642e+05   -2.76727e+04   -3.52618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97262e+04   -2.86770e+06    5.65675e+05   -2.30203e+06    1.00289e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.07314e+02   -2.99334e+01    4.29511e-06


DD  step 91399999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.550
           Step           Time
       91400000   182800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61774e+03    2.43207e+04    1.64661e+04    1.42527e+03   -4.22996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33074e+03    1.41066e+05    4.71067e+05   -2.77112e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93337e+04   -2.86959e+06    5.67158e+05   -2.30243e+06    1.00296e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10891e+02   -2.07890e+02   -1.87420e+01    4.28471e-06


DD  step 91404999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       91405000   182810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42408e+03    2.40514e+04    1.65136e+04    1.43068e+03   -4.30254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18270e+03    1.40807e+05    4.73530e+05   -2.76959e+04   -3.53266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96124e+04   -2.87310e+06    5.65868e+05   -2.30724e+06    1.00303e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.07660e+02   -1.67163e+01    4.29538e-06


DD  step 91409999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       91410000   182820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52176e+03    2.41400e+04    1.65515e+04    1.35631e+03   -4.13112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20167e+03    1.40212e+05    4.71442e+05   -2.77243e+04   -3.53076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93368e+04   -2.87385e+06    5.64222e+05   -2.30963e+06    1.00309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.08086e+02   -3.39329e+01    4.14531e-06

Writing checkpoint, step 91411100 at Thu Sep 14 19:16:54 2023



DD  step 91414999  vol min/aver 0.646  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       91415000   182830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43083e+03    2.40352e+04    1.62184e+04    1.41202e+03   -4.21893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20209e+03    1.41024e+05    4.69094e+05   -2.77200e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95036e+04   -2.87418e+06    5.64630e+05   -2.30955e+06    1.00316e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.08021e+02   -1.24776e+02    4.23918e-06


DD  step 91419999  vol min/aver 0.663  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       91420000   182840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40794e+03    2.44389e+04    1.65943e+04    1.32901e+03   -4.36191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19056e+03    1.40482e+05    4.73636e+05   -2.77262e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94273e+04   -2.87300e+06    5.64337e+05   -2.30866e+06    1.00323e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.08116e+02    2.01879e+01    4.20637e-06


DD  step 91424999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       91425000   182850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56467e+03    2.46730e+04    1.64125e+04    1.53748e+03   -4.34664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17546e+03    1.41199e+05    4.69832e+05   -2.77205e+04   -3.52504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94631e+04   -2.86825e+06    5.64845e+05   -2.30340e+06    1.00329e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.08029e+02   -5.75862e+01    4.47894e-06


DD  step 91429999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       91430000   182860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86875e+03    2.36395e+04    1.64244e+04    1.42351e+03   -4.14103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25256e+03    1.40446e+05    4.69365e+05   -2.76622e+04   -3.52681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94130e+04   -2.87178e+06    5.66158e+05   -2.30562e+06    1.00336e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.07157e+02   -1.15603e+02    4.32265e-06


DD  step 91434999  vol min/aver 0.662  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       91435000   182870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72962e+03    2.42306e+04    1.63517e+04    1.35820e+03   -4.24328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18457e+03    1.40230e+05    4.70768e+05   -2.76567e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94034e+04   -2.87040e+06    5.62799e+05   -2.30760e+06    1.00343e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08501e+02   -2.07073e+02   -9.18239e+01    4.33413e-06


DD  step 91439999  vol min/aver 0.654  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       91440000   182880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49009e+03    2.38768e+04    1.65683e+04    1.41506e+03   -4.30079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28002e+03    1.40326e+05    4.73745e+05   -2.77088e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95241e+04   -2.86964e+06    5.63876e+05   -2.30576e+06    1.00349e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09092e+02   -2.07854e+02    3.82533e+01    4.22206e-06


DD  step 91444999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       91445000   182890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56875e+03    2.41250e+04    1.66122e+04    1.37967e+03   -4.29081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29560e+03    1.40660e+05    4.72686e+05   -2.76460e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93466e+04   -2.86898e+06    5.64241e+05   -2.30474e+06    1.00356e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09291e+02   -2.06914e+02   -1.90408e+01    4.28100e-06


DD  step 91449999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       91450000   182900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62917e+03    2.39738e+04    1.66424e+04    1.49048e+03   -4.35121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12537e+03    1.41128e+05    4.71736e+05   -2.76427e+04   -3.52533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95327e+04   -2.86706e+06    5.63628e+05   -2.30344e+06    1.00363e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08955e+02   -2.06865e+02   -6.93390e+01    4.25312e-06


DD  step 91454999  vol min/aver 0.668  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       91455000   182910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55152e+03    2.34520e+04    1.67684e+04    1.41992e+03   -4.32120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42697e+03    1.41328e+05    4.72287e+05   -2.76199e+04   -3.52773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94845e+04   -2.86896e+06    5.63338e+05   -2.30562e+06    1.00369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08797e+02   -2.06524e+02   -2.93063e+01    4.24818e-06


DD  step 91459999  vol min/aver 0.668  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       91460000   182920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51324e+03    2.44087e+04    1.65028e+04    1.51220e+03   -4.20803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41325e+03    1.40802e+05    4.71755e+05   -2.77180e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94111e+04   -2.86983e+06    5.64981e+05   -2.30485e+06    1.00376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.07992e+02   -7.19777e+00    4.31225e-06


DD  step 91464999  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       91465000   182930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63159e+03    2.36969e+04    1.67148e+04    1.45559e+03   -4.25109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25512e+03    1.41405e+05    4.73218e+05   -2.76842e+04   -3.52853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96124e+04   -2.86847e+06    5.66246e+05   -2.30223e+06    1.00382e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.07486e+02   -8.10968e+00    4.33743e-06


DD  step 91469999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       91470000   182940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51049e+03    2.38503e+04    1.63806e+04    1.34452e+03   -4.26853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29229e+03    1.41156e+05    4.71540e+05   -2.77431e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95178e+04   -2.87344e+06    5.63838e+05   -2.30960e+06    1.00389e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09070e+02   -2.08368e+02   -4.48971e+01    4.36038e-06


DD  step 91474999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       91475000   182950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59796e+03    2.37796e+04    1.65874e+04    1.45486e+03   -4.20536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05608e+03    1.41284e+05    4.72300e+05   -2.77320e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.86982e+06    5.63419e+05   -2.30640e+06    1.00396e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08841e+02   -2.08201e+02   -3.22217e+01    4.22664e-06


DD  step 91479999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       91480000   182960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44187e+03    2.39930e+04    1.64210e+04    1.42955e+03   -4.25342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28857e+03    1.41036e+05    4.73508e+05   -2.77286e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95146e+04   -2.87092e+06    5.65362e+05   -2.30556e+06    1.00402e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.08151e+02    5.16689e+01    4.23645e-06


DD  step 91484999  vol min/aver 0.628  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       91485000   182970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46628e+03    2.37280e+04    1.66478e+04    1.42096e+03   -4.28558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34595e+03    1.40433e+05    4.71838e+05   -2.77139e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92815e+04   -2.87198e+06    5.64948e+05   -2.30703e+06    1.00409e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.07930e+02   -2.62164e+01    4.27524e-06


DD  step 91489999  vol min/aver 0.664  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       91490000   182980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28748e+03    2.39015e+04    1.67121e+04    1.45544e+03   -4.20732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30826e+03    1.41053e+05    4.74646e+05   -2.77119e+04   -3.53444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94674e+04   -2.87353e+06    5.64250e+05   -2.30928e+06    1.00415e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09296e+02   -2.07901e+02    3.17193e+01    4.35877e-06


DD  step 91494999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       91495000   182990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32167e+03    2.36808e+04    1.66421e+04    1.37462e+03   -4.34363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41661e+03    1.41230e+05    4.73817e+05   -2.77416e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96621e+04   -2.87040e+06    5.65461e+05   -2.30494e+06    1.00422e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.08346e+02    5.12362e+01    4.37629e-06


DD  step 91499999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       91500000   183000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57354e+03    2.35640e+04    1.64916e+04    1.42118e+03   -4.26581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28902e+03    1.41610e+05    4.69617e+05   -2.76603e+04   -3.52600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93676e+04   -2.86999e+06    5.66201e+05   -2.30379e+06    1.00428e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.07128e+02   -9.55974e+01    4.23101e-06


DD  step 91504999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       91505000   183010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45444e+03    2.36261e+04    1.65671e+04    1.42021e+03   -4.26497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24546e+03    1.41718e+05    4.74112e+05   -2.77227e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97438e+04   -2.87178e+06    5.64832e+05   -2.30695e+06    1.00435e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.08062e+02    4.53281e+01    4.12036e-06


DD  step 91509999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       91510000   183020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51517e+03    2.43049e+04    1.66006e+04    1.49947e+03   -4.29590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33227e+03    1.41303e+05    4.71046e+05   -2.76727e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93874e+04   -2.86862e+06    5.66514e+05   -2.30210e+06    1.00442e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.07313e+02   -8.41669e+00    4.42211e-06


DD  step 91514999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       91515000   183030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43475e+03    2.40227e+04    1.65144e+04    1.43723e+03   -4.39565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37065e+03    1.41245e+05    4.71400e+05   -2.76747e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94675e+04   -2.86915e+06    5.67166e+05   -2.30199e+06    1.00448e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.07344e+02   -2.51665e+01    4.20513e-06


DD  step 91519999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       91520000   183040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29858e+03    2.39591e+04    1.66721e+04    1.42078e+03   -4.28726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31108e+03    1.41777e+05    4.72043e+05   -2.77195e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93436e+04   -2.86961e+06    5.67170e+05   -2.30244e+06    1.00455e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10897e+02   -2.08015e+02    3.47043e+01    4.41965e-06


DD  step 91524999  vol min/aver 0.673  load imb.: force  1.9%  pme mesh/force 0.562
           Step           Time
       91525000   183050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30504e+03    2.40558e+04    1.63947e+04    1.39961e+03   -4.18340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25428e+03    1.41783e+05    4.71599e+05   -2.77428e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97778e+04   -2.87170e+06    5.64071e+05   -2.30763e+06    1.00462e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.08364e+02   -2.31379e+01    4.32036e-06


DD  step 91529999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       91530000   183060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48675e+03    2.36615e+04    1.65354e+04    1.41317e+03   -4.20585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30236e+03    1.41865e+05    4.74336e+05   -2.77740e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93472e+04   -2.87235e+06    5.65028e+05   -2.30732e+06    1.00469e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.08833e+02    6.65566e+01    4.41463e-06


DD  step 91534999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       91535000   183070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58878e+03    2.46826e+04    1.65950e+04    1.48096e+03   -4.31047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19185e+03    1.40935e+05    4.71319e+05   -2.77210e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94477e+04   -2.86777e+06    5.67518e+05   -2.30026e+06    1.00475e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.08036e+02    1.43884e+01    4.36279e-06


DD  step 91539999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       91540000   183080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53525e+03    2.32930e+04    1.67444e+04    1.50585e+03   -4.27896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28228e+03    1.42023e+05    4.71606e+05   -2.76891e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96142e+04   -2.87038e+06    5.64802e+05   -2.30557e+06    1.00481e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.07559e+02   -4.49262e+01    4.33028e-06

Writing checkpoint, step 91541350 at Thu Sep 14 19:31:54 2023



DD  step 91544999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       91545000   183090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45898e+03    2.43136e+04    1.65129e+04    1.46518e+03   -4.23799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39322e+03    1.41554e+05    4.73713e+05   -2.76674e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95545e+04   -2.86915e+06    5.67207e+05   -2.30194e+06    1.00488e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10917e+02   -2.07234e+02    7.53498e+01    4.37099e-06


DD  step 91549999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       91550000   183100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85165e+03    2.36436e+04    1.65377e+04    1.37062e+03   -4.34452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40667e+03    1.42172e+05    4.74722e+05   -2.76972e+04   -3.53420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97098e+04   -2.87183e+06    5.66507e+05   -2.30532e+06    1.00495e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.07681e+02    4.63551e+01    4.37291e-06


DD  step 91554999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       91555000   183110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54943e+03    2.36448e+04    1.65538e+04    1.37028e+03   -4.20534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22381e+03    1.41650e+05    4.73226e+05   -2.76736e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94816e+04   -2.86702e+06    5.64000e+05   -2.30302e+06    1.00501e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09160e+02   -2.07327e+02    3.14466e+01    4.31396e-06


DD  step 91559999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       91560000   183120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47844e+03    2.39208e+04    1.66659e+04    1.46325e+03   -4.29833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20527e+03    1.41736e+05    4.73138e+05   -2.77188e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96517e+04   -2.86796e+06    5.69056e+05   -2.29890e+06    1.00508e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11931e+02   -2.08004e+02    8.82247e+01    4.33142e-06


DD  step 91564999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       91565000   183130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70584e+03    2.37382e+04    1.64517e+04    1.37659e+03   -4.15980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29286e+03    1.42005e+05    4.72739e+05   -2.76579e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95788e+04   -2.87053e+06    5.66898e+05   -2.30364e+06    1.00514e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.07092e+02   -4.56016e+01    4.16795e-06


DD  step 91569999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       91570000   183140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83421e+03    2.35816e+04    1.62830e+04    1.40695e+03   -4.15447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14643e+03    1.41711e+05    4.75471e+05   -2.77345e+04   -3.53490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.87287e+06    5.66526e+05   -2.30634e+06    1.00521e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.08240e+02    3.65939e+01    4.32657e-06


DD  step 91574999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       91575000   183150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64039e+03    2.40242e+04    1.66282e+04    1.47635e+03   -4.25326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18182e+03    1.42031e+05    4.72485e+05   -2.77362e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92237e+04   -2.87123e+06    5.68212e+05   -2.30302e+06    1.00528e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11468e+02   -2.08265e+02   -1.57835e+01    4.29099e-06


DD  step 91579999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       91580000   183160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61206e+03    2.41778e+04    1.64578e+04    1.36599e+03   -4.26760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13051e+03    1.41526e+05    4.75753e+05   -2.77151e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93007e+04   -2.87108e+06    5.67719e+05   -2.30336e+06    1.00534e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11198e+02   -2.07948e+02    4.98127e+01    4.32749e-06


DD  step 91584999  vol min/aver 0.667  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       91585000   183170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55484e+03    2.47456e+04    1.63906e+04    1.43831e+03   -4.23678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25132e+03    1.41665e+05    4.74128e+05   -2.76635e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96045e+04   -2.86838e+06    5.66456e+05   -2.30192e+06    1.00541e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.07175e+02    5.99995e+01    4.32395e-06


DD  step 91589999  vol min/aver 0.662  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       91590000   183180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50647e+03    2.41088e+04    1.64486e+04    1.38573e+03   -4.06976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32842e+03    1.42387e+05    4.76690e+05   -2.77336e+04   -3.53555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94044e+04   -2.87109e+06    5.65216e+05   -2.30588e+06    1.00548e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.08226e+02    1.36113e+02    4.33296e-06


DD  step 91594999  vol min/aver 0.693  load imb.: force  1.9%  pme mesh/force 0.551
           Step           Time
       91595000   183190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23331e+03    2.40034e+04    1.64615e+04    1.40559e+03   -4.25052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41081e+03    1.41956e+05    4.72275e+05   -2.77033e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95579e+04   -2.87098e+06    5.62545e+05   -2.30844e+06    1.00555e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08362e+02   -2.07772e+02    6.18356e+01    4.18201e-06


DD  step 91599999  vol min/aver 0.678  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       91600000   183200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92580e+03    2.38562e+04    1.64177e+04    1.42230e+03   -4.23505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21234e+03    1.41386e+05    4.73785e+05   -2.77401e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96027e+04   -2.86977e+06    5.64348e+05   -2.30542e+06    1.00562e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09350e+02   -2.08323e+02    1.63826e+01    4.22686e-06


DD  step 91604999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       91605000   183210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82728e+03    2.34924e+04    1.67551e+04    1.45165e+03   -4.17247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39706e+03    1.42123e+05    4.71511e+05   -2.76825e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94943e+04   -2.86962e+06    5.65669e+05   -2.30395e+06    1.00568e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.07460e+02   -2.91584e+01    4.28083e-06


DD  step 91609999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       91610000   183220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13939e+03    2.35740e+04    1.64204e+04    1.54196e+03   -4.38419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28234e+03    1.41649e+05    4.72560e+05   -2.76957e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93508e+04   -2.87504e+06    5.63808e+05   -2.31123e+06    1.00575e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09054e+02   -2.07658e+02   -4.95296e+00    4.20829e-06


DD  step 91614999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       91615000   183230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51619e+03    2.39872e+04    1.66599e+04    1.43920e+03   -4.33187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25174e+03    1.42100e+05    4.68896e+05   -2.77317e+04   -3.52423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94250e+04   -2.86802e+06    5.65422e+05   -2.30260e+06    1.00582e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.08198e+02   -6.29056e+01    4.22557e-06


DD  step 91619999  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.548
           Step           Time
       91620000   183240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58962e+03    2.35982e+04    1.64611e+04    1.36461e+03   -4.29227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32861e+03    1.42034e+05    4.71385e+05   -2.76964e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95276e+04   -2.86797e+06    5.63283e+05   -2.30469e+06    1.00588e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08766e+02   -2.07668e+02   -4.91544e+00    4.34495e-06


DD  step 91624999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       91625000   183250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58252e+03    2.44369e+04    1.64471e+04    1.33849e+03   -4.28990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24766e+03    1.42055e+05    4.75932e+05   -2.77220e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95257e+04   -2.87082e+06    5.66693e+05   -2.30413e+06    1.00595e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.08052e+02    7.69728e+01    4.25950e-06


DD  step 91629999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       91630000   183260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46664e+03    2.35132e+04    1.67287e+04    1.52919e+03   -4.27685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32214e+03    1.41771e+05    4.73022e+05   -2.77360e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96774e+04   -2.86999e+06    5.63686e+05   -2.30631e+06    1.00601e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08987e+02   -2.08261e+02    2.30473e+01    4.45104e-06


DD  step 91634999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.549
           Step           Time
       91635000   183270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47235e+03    2.38323e+04    1.66477e+04    1.44374e+03   -4.23425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30509e+03    1.41725e+05    4.70205e+05   -2.77536e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93900e+04   -2.87291e+06    5.66683e+05   -2.30623e+06    1.00608e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.08526e+02   -4.46477e+01    4.26435e-06


DD  step 91639999  vol min/aver 0.653  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       91640000   183280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55175e+03    2.41534e+04    1.68031e+04    1.40712e+03   -4.31561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27297e+03    1.41534e+05    4.74724e+05   -2.76569e+04   -3.53060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96707e+04   -2.86846e+06    5.66427e+05   -2.30203e+06    1.00615e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.07077e+02    7.45298e+01    4.25045e-06


DD  step 91644999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       91645000   183290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32906e+03    2.39475e+04    1.65798e+04    1.34372e+03   -4.29311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31268e+03    1.41991e+05    4.71192e+05   -2.77311e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94201e+04   -2.86938e+06    5.65308e+05   -2.30407e+06    1.00621e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.08189e+02    1.70746e+01    4.44239e-06


DD  step 91649999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       91650000   183300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69297e+03    2.40587e+04    1.65442e+04    1.41329e+03   -4.26320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16301e+03    1.41909e+05    4.72617e+05   -2.77481e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96338e+04   -2.87216e+06    5.66451e+05   -2.30571e+06    1.00628e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.08444e+02    1.30586e+01    4.31757e-06


DD  step 91654999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       91655000   183310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30953e+03    2.41911e+04    1.66014e+04    1.39518e+03   -4.23190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26227e+03    1.41706e+05    4.70567e+05   -2.77264e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93816e+04   -2.87062e+06    5.66869e+05   -2.30375e+06    1.00634e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.08118e+02   -2.90022e+01    4.36199e-06


DD  step 91659999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       91660000   183320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38404e+03    2.41336e+04    1.65413e+04    1.33195e+03   -4.37341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14700e+03    1.41223e+05    4.70047e+05   -2.77041e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94308e+04   -2.87102e+06    5.64167e+05   -2.30685e+06    1.00641e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09251e+02   -2.07784e+02   -7.91017e+01    4.33641e-06


DD  step 91664999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       91665000   183330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42109e+03    2.41938e+04    1.65339e+04    1.40843e+03   -4.39442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23483e+03    1.41976e+05    4.70929e+05   -2.77040e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94409e+04   -2.87184e+06    5.65458e+05   -2.30638e+06    1.00647e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.07782e+02   -5.68459e+01    4.38397e-06


DD  step 91669999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       91670000   183340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93625e+03    2.38967e+04    1.66771e+04    1.32380e+03   -4.37526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09014e+03    1.42092e+05    4.75200e+05   -2.77655e+04   -3.53269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95200e+04   -2.87009e+06    5.63694e+05   -2.30640e+06    1.00655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08992e+02   -2.08705e+02    7.25298e+01    4.28644e-06

Writing checkpoint, step 91671800 at Thu Sep 14 19:46:54 2023



DD  step 91674999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       91675000   183350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39197e+03    2.39393e+04    1.66322e+04    1.37975e+03   -4.36214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46876e+03    1.42169e+05    4.68693e+05   -2.76774e+04   -3.52462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96498e+04   -2.86834e+06    5.66210e+05   -2.30213e+06    1.00661e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10371e+02   -2.07384e+02   -4.77047e+01    4.27001e-06


DD  step 91679999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       91680000   183360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50875e+03    2.41242e+04    1.66063e+04    1.39053e+03   -4.31738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16988e+03    1.41447e+05    4.72735e+05   -2.76479e+04   -3.53187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95069e+04   -2.87235e+06    5.62858e+05   -2.30949e+06    1.00667e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08533e+02   -2.06943e+02   -6.01606e+01    4.21964e-06


DD  step 91684999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       91685000   183370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68956e+03    2.37748e+04    1.67291e+04    1.41364e+03   -4.40046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13302e+03    1.41698e+05    4.72840e+05   -2.77553e+04   -3.53382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93301e+04   -2.87436e+06    5.65601e+05   -2.30876e+06    1.00674e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.08552e+02   -2.71010e+01    4.21911e-06


DD  step 91689999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       91690000   183380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51581e+03    2.37683e+04    1.67509e+04    1.47972e+03   -4.37874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34798e+03    1.42377e+05    4.71093e+05   -2.76800e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94451e+04   -2.86971e+06    5.65631e+05   -2.30408e+06    1.00681e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.07422e+02   -3.73256e+01    4.31503e-06


DD  step 91694999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       91695000   183390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46635e+03    2.41817e+04    1.65701e+04    1.40963e+03   -4.25753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31583e+03    1.41389e+05    4.72483e+05   -2.76872e+04   -3.52544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94487e+04   -2.86612e+06    5.65576e+05   -2.30055e+06    1.00687e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.07531e+02    2.61374e+01    4.27089e-06


DD  step 91699999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       91700000   183400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94627e+03    2.40459e+04    1.66881e+04    1.41754e+03   -4.34107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39236e+03    1.42419e+05    4.73897e+05   -2.77516e+04   -3.53083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96094e+04   -2.86950e+06    5.65761e+05   -2.30374e+06    1.00694e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.08495e+02    1.27823e+02    4.13567e-06


DD  step 91704999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       91705000   183410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43756e+03    2.38052e+04    1.65804e+04    1.42258e+03   -4.29933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16203e+03    1.41897e+05    4.70024e+05   -2.77945e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94963e+04   -2.87389e+06    5.63671e+05   -2.31022e+06    1.00701e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.09141e+02   -5.49939e+01    4.27883e-06


DD  step 91709999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       91710000   183420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47029e+03    2.43328e+04    1.62076e+04    1.32907e+03   -4.24018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26977e+03    1.41388e+05    4.74078e+05   -2.77298e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94617e+04   -2.87228e+06    5.64885e+05   -2.30740e+06    1.00708e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.08169e+02    3.91063e+01    4.36303e-06


DD  step 91714999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       91715000   183430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61318e+03    2.37919e+04    1.65912e+04    1.50617e+03   -4.26286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23517e+03    1.41970e+05    4.76350e+05   -2.77340e+04   -3.53498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93089e+04   -2.87161e+06    5.65549e+05   -2.30606e+06    1.00715e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.08232e+02    3.21620e+01    4.38473e-06


DD  step 91719999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       91720000   183440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75736e+03    2.38564e+04    1.66795e+04    1.46911e+03   -4.34026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28414e+03    1.41565e+05    4.73087e+05   -2.77180e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94302e+04   -2.86904e+06    5.66506e+05   -2.30253e+06    1.00721e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.07992e+02    2.29454e+00    4.37344e-06


DD  step 91724999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       91725000   183450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64501e+03    2.40702e+04    1.67666e+04    1.39554e+03   -4.40492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18724e+03    1.41689e+05    4.71966e+05   -2.77608e+04   -3.52951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95490e+04   -2.87041e+06    5.65642e+05   -2.30477e+06    1.00728e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.08634e+02   -1.78529e+01    4.24530e-06


DD  step 91729999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       91730000   183460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66181e+03    2.39484e+04    1.65758e+04    1.53756e+03   -4.44125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20783e+03    1.41064e+05    4.73626e+05   -2.77002e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94449e+04   -2.86908e+06    5.67624e+05   -2.30146e+06    1.00734e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11146e+02   -2.07726e+02    4.27341e+01    4.30672e-06


DD  step 91734999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       91735000   183470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52285e+03    2.41806e+04    1.67186e+04    1.47209e+03   -4.35576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16395e+03    1.41542e+05    4.75363e+05   -2.77670e+04   -3.53234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95384e+04   -2.86996e+06    5.66992e+05   -2.30297e+06    1.00741e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.08728e+02    9.78535e+01    4.36832e-06


DD  step 91739999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       91740000   183480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60265e+03    2.38212e+04    1.66122e+04    1.42920e+03   -4.41206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28850e+03    1.41516e+05    4.71984e+05   -2.77021e+04   -3.52672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96022e+04   -2.86798e+06    5.64293e+05   -2.30368e+06    1.00748e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.07754e+02    2.15051e+01    4.24180e-06


DD  step 91744999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       91745000   183490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33298e+03    2.39086e+04    1.66126e+04    1.40354e+03   -4.33791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30267e+03    1.41466e+05    4.70711e+05   -2.76848e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95097e+04   -2.87150e+06    5.65804e+05   -2.30570e+06    1.00754e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.07495e+02   -3.67893e+01    4.29324e-06


DD  step 91749999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       91750000   183500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39056e+03    2.38496e+04    1.65340e+04    1.37005e+03   -4.27034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23090e+03    1.41213e+05    4.74049e+05   -2.77722e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95257e+04   -2.87172e+06    5.67576e+05   -2.30415e+06    1.00760e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11120e+02   -2.08805e+02    7.87667e+01    4.29420e-06


DD  step 91754999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       91755000   183510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64173e+03    2.39849e+04    1.65335e+04    1.42960e+03   -4.24917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33033e+03    1.41908e+05    4.69715e+05   -2.76535e+04   -3.52437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95955e+04   -2.86713e+06    5.66803e+05   -2.30033e+06    1.00767e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.07026e+02   -6.01234e+01    4.39433e-06


DD  step 91759999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       91760000   183520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54118e+03    2.40801e+04    1.65656e+04    1.40955e+03   -4.26925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16307e+03    1.41406e+05    4.74719e+05   -2.77447e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.87185e+06    5.66064e+05   -2.30579e+06    1.00774e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.08392e+02    5.08028e+01    4.40336e-06


DD  step 91764999  vol min/aver 0.698  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       91765000   183530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45412e+03    2.35010e+04    1.65989e+04    1.39315e+03   -4.24885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29788e+03    1.42218e+05    4.74361e+05   -2.77037e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98080e+04   -2.87244e+06    5.64026e+05   -2.30841e+06    1.00780e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.07778e+02    2.59052e+01    4.21801e-06


DD  step 91769999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       91770000   183540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39529e+03    2.37582e+04    1.64240e+04    1.38494e+03   -4.20638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24652e+03    1.41274e+05    4.72052e+05   -2.76994e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96222e+04   -2.87246e+06    5.63017e+05   -2.30944e+06    1.00787e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08621e+02   -2.07713e+02   -3.91397e+01    4.29423e-06


DD  step 91774999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       91775000   183550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58570e+03    2.39524e+04    1.64664e+04    1.39349e+03   -4.18153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22842e+03    1.41455e+05    4.71739e+05   -2.76839e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95564e+04   -2.86945e+06    5.66158e+05   -2.30329e+06    1.00793e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.07481e+02   -4.60485e+01    4.22723e-06


DD  step 91779999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       91780000   183560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35311e+03    2.38825e+04    1.65723e+04    1.37608e+03   -4.26257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28701e+03    1.41568e+05    4.73848e+05   -2.77418e+04   -3.53459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95232e+04   -2.87419e+06    5.64882e+05   -2.30931e+06    1.00800e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.08349e+02    6.08923e+00    4.26880e-06


DD  step 91784999  vol min/aver 0.649  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       91785000   183570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35696e+03    2.41442e+04    1.65353e+04    1.43917e+03   -4.22412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22104e+03    1.41709e+05    4.73887e+05   -2.77207e+04   -3.53408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95036e+04   -2.87323e+06    5.67901e+05   -2.30532e+06    1.00807e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11298e+02   -2.08033e+02    4.17592e+01    4.24282e-06


DD  step 91789999  vol min/aver 0.654  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       91790000   183580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61772e+03    2.37988e+04    1.66402e+04    1.48995e+03   -4.22333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30431e+03    1.41517e+05    4.72153e+05   -2.77514e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95060e+04   -2.87039e+06    5.65250e+05   -2.30514e+06    1.00813e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.08493e+02   -9.73207e+00    4.31754e-06


DD  step 91794999  vol min/aver 0.695  load imb.: force  3.3%  pme mesh/force 0.539
           Step           Time
       91795000   183590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73994e+03    2.43683e+04    1.64853e+04    1.34822e+03   -4.26736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35087e+03    1.41059e+05    4.72813e+05   -2.77387e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98015e+04   -2.86884e+06    5.64716e+05   -2.30413e+06    1.00821e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.08302e+02    3.68936e+01    4.35678e-06


DD  step 91799999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       91800000   183600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37275e+03    2.42531e+04    1.64742e+04    1.38603e+03   -4.22687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29329e+03    1.41080e+05    4.74129e+05   -2.77593e+04   -3.53429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93042e+04   -2.87398e+06    5.65493e+05   -2.30849e+06    1.00827e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.08612e+02    4.49581e+01    4.31804e-06

Writing checkpoint, step 91802100 at Thu Sep 14 20:01:54 2023



DD  step 91804999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       91805000   183610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55996e+03    2.41032e+04    1.64905e+04    1.50122e+03   -4.18647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21207e+03    1.41903e+05    4.73749e+05   -2.77295e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92389e+04   -2.87329e+06    5.68547e+05   -2.30474e+06    1.00833e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11652e+02   -2.08165e+02    7.97481e+00    4.39333e-06


DD  step 91809999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       91810000   183620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61203e+03    2.40727e+04    1.66156e+04    1.42321e+03   -4.35288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24144e+03    1.41478e+05    4.74150e+05   -2.76950e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92506e+04   -2.86756e+06    5.65981e+05   -2.30158e+06    1.00840e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.07648e+02    4.59790e+01    4.20846e-06


DD  step 91814999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       91815000   183630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53167e+03    2.38789e+04    1.65104e+04    1.42412e+03   -4.24421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22625e+03    1.41549e+05    4.70791e+05   -2.77090e+04   -3.52869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94845e+04   -2.87124e+06    5.66154e+05   -2.30509e+06    1.00847e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.07857e+02   -9.09321e+01    4.31746e-06


DD  step 91819999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       91820000   183640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71733e+03    2.40722e+04    1.65557e+04    1.37436e+03   -4.17372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24012e+03    1.41372e+05    4.73438e+05   -2.77769e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95247e+04   -2.87144e+06    5.66664e+05   -2.30478e+06    1.00854e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.08876e+02    5.32202e+01    4.33545e-06


DD  step 91824999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       91825000   183650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51286e+03    2.34110e+04    1.67305e+04    1.43281e+03   -4.22047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23541e+03    1.41946e+05    4.72707e+05   -2.77158e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94272e+04   -2.87357e+06    5.63428e+05   -2.31014e+06    1.00861e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08846e+02   -2.07959e+02   -7.60949e+01    4.33167e-06


DD  step 91829999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       91830000   183660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47952e+03    2.39536e+04    1.66195e+04    1.33728e+03   -4.25745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29601e+03    1.42034e+05    4.73892e+05   -2.77182e+04   -3.53167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95776e+04   -2.87045e+06    5.66255e+05   -2.30420e+06    1.00867e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.07996e+02    1.27477e+01    4.32473e-06


DD  step 91834999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       91835000   183670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31105e+03    2.43463e+04    1.64178e+04    1.46443e+03   -4.34252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24366e+03    1.41719e+05    4.74385e+05   -2.77300e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93780e+04   -2.87079e+06    5.66295e+05   -2.30450e+06    1.00873e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.08172e+02    2.27914e+01    4.28427e-06


DD  step 91839999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       91840000   183680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72318e+03    2.40435e+04    1.64470e+04    1.38466e+03   -4.26084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23008e+03    1.41806e+05    4.73201e+05   -2.77085e+04   -3.53391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93265e+04   -2.87372e+06    5.66124e+05   -2.30759e+06    1.00880e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.07849e+02   -4.46777e+01    4.32947e-06


DD  step 91844999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       91845000   183690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37713e+03    2.41469e+04    1.66234e+04    1.30541e+03   -4.19427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18062e+03    1.42029e+05    4.69855e+05   -2.77288e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93851e+04   -2.87290e+06    5.65185e+05   -2.30772e+06    1.00887e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.08154e+02   -1.19437e+02    4.34080e-06


DD  step 91849999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       91850000   183700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46856e+03    2.38200e+04    1.63968e+04    1.45285e+03   -4.32871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24462e+03    1.41791e+05    4.75135e+05   -2.77050e+04   -3.53457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96388e+04   -2.87265e+06    5.65295e+05   -2.30736e+06    1.00894e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.07797e+02    1.01210e+01    4.28888e-06


DD  step 91854999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       91855000   183710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47496e+03    2.37522e+04    1.66025e+04    1.43077e+03   -4.25130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45764e+03    1.41627e+05    4.72689e+05   -2.77346e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93770e+04   -2.87265e+06    5.62869e+05   -2.30978e+06    1.00900e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08539e+02   -2.08241e+02   -7.54683e+00    4.31077e-06


DD  step 91859999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       91860000   183720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14991e+03    2.39451e+04    1.65183e+04    1.38885e+03   -4.25006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27362e+03    1.41737e+05    4.73630e+05   -2.76984e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94541e+04   -2.87189e+06    5.66037e+05   -2.30585e+06    1.00907e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.07699e+02    6.03186e+00    4.45605e-06


DD  step 91864999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       91865000   183730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51509e+03    2.41124e+04    1.65252e+04    1.48340e+03   -4.23780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.52651e+03    1.41124e+05    4.73688e+05   -2.77182e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94541e+04   -2.87067e+06    5.66742e+05   -2.30393e+06    1.00914e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10662e+02   -2.07995e+02    9.60417e+01    4.31322e-06


DD  step 91869999  vol min/aver 0.704  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       91870000   183740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71533e+03    2.40919e+04    1.65242e+04    1.40109e+03   -4.16576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25615e+03    1.41380e+05    4.74032e+05   -2.77246e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93854e+04   -2.87178e+06    5.67457e+05   -2.30433e+06    1.00921e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11055e+02   -2.08091e+02    1.10358e+01    4.32858e-06


DD  step 91874999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       91875000   183750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30627e+03    2.38528e+04    1.64889e+04    1.46414e+03   -4.22332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28791e+03    1.41759e+05    4.73741e+05   -2.77474e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94767e+04   -2.87239e+06    5.63751e+05   -2.30864e+06    1.00927e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09023e+02   -2.08433e+02    2.41767e+01    4.25859e-06


DD  step 91879999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       91880000   183760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29231e+03    2.41232e+04    1.65080e+04    1.50404e+03   -4.23327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14500e+03    1.41665e+05    4.73614e+05   -2.77184e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93422e+04   -2.86933e+06    5.65982e+05   -2.30335e+06    1.00933e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.07997e+02    3.19945e+01    4.45069e-06


DD  step 91884999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       91885000   183770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69676e+03    2.37385e+04    1.65393e+04    1.44816e+03   -4.35623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28308e+03    1.41331e+05    4.73118e+05   -2.77905e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92719e+04   -2.87238e+06    5.66367e+05   -2.30602e+06    1.00940e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.09080e+02    2.03168e+01    4.15866e-06


DD  step 91889999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       91890000   183780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39496e+03    2.41135e+04    1.66397e+04    1.40744e+03   -4.30846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25537e+03    1.41082e+05    4.70069e+05   -2.76651e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94612e+04   -2.87120e+06    5.66276e+05   -2.30493e+06    1.00947e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.07200e+02   -7.33382e+01    4.24941e-06


DD  step 91894999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       91895000   183790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40033e+03    2.41751e+04    1.65098e+04    1.53236e+03   -4.30521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35439e+03    1.41071e+05    4.70540e+05   -2.76787e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94874e+04   -2.86953e+06    5.67504e+05   -2.30202e+06    1.00954e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11080e+02   -2.07403e+02   -1.15281e+01    4.37819e-06


DD  step 91899999  vol min/aver 0.703  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       91900000   183800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57356e+03    2.37860e+04    1.67119e+04    1.44032e+03   -4.30180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21068e+03    1.41892e+05    4.75165e+05   -2.77219e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93754e+04   -2.86914e+06    5.64946e+05   -2.30419e+06    1.00960e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.08050e+02    7.95309e+01    4.43420e-06


DD  step 91904999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       91905000   183810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72136e+03    2.36204e+04    1.62489e+04    1.38652e+03   -4.25758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51003e+03    1.41345e+05    4.73602e+05   -2.77468e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91526e+04   -2.87178e+06    5.66090e+05   -2.30569e+06    1.00967e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.08424e+02    8.65880e+01    4.28131e-06


DD  step 91909999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       91910000   183820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70506e+03    2.37821e+04    1.65689e+04    1.46807e+03   -4.17832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16681e+03    1.41197e+05    4.72331e+05   -2.77362e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93941e+04   -2.87099e+06    5.66622e+05   -2.30437e+06    1.00973e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.08265e+02    3.15355e+00    4.16228e-06


DD  step 91914999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       91915000   183830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69761e+03    2.39889e+04    1.65332e+04    1.41216e+03   -4.24502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15538e+03    1.41101e+05    4.72747e+05   -2.76955e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95617e+04   -2.86948e+06    5.65545e+05   -2.30393e+06    1.00979e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.07655e+02   -6.54247e+00    4.21585e-06


DD  step 91919999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       91920000   183840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53823e+03    2.40547e+04    1.65115e+04    1.39737e+03   -4.31277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22266e+03    1.41141e+05    4.71596e+05   -2.77215e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94533e+04   -2.87366e+06    5.64569e+05   -2.30909e+06    1.00986e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.08044e+02   -6.82738e+01    4.29095e-06


DD  step 91924999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.546
           Step           Time
       91925000   183850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51198e+03    2.37258e+04    1.63631e+04    1.41860e+03   -4.21525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24243e+03    1.41642e+05    4.72456e+05   -2.77147e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93263e+04   -2.87297e+06    5.64561e+05   -2.30841e+06    1.00993e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.07943e+02   -3.20096e+01    4.37327e-06


DD  step 91929999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       91930000   183860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67681e+03    2.42735e+04    1.64614e+04    1.35802e+03   -4.30065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05752e+03    1.41115e+05    4.71212e+05   -2.77058e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94560e+04   -2.87078e+06    5.65819e+05   -2.30496e+06    1.00999e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.07809e+02   -9.32869e+01    4.18303e-06

Writing checkpoint, step 91932400 at Thu Sep 14 20:16:54 2023



DD  step 91934999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       91935000   183870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35034e+03    2.39078e+04    1.65996e+04    1.46305e+03   -4.36047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35583e+03    1.41574e+05    4.71945e+05   -2.77598e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93727e+04   -2.87207e+06    5.64284e+05   -2.30779e+06    1.01006e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.08618e+02    2.78344e+01    4.33334e-06


DD  step 91939999  vol min/aver 0.687  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       91940000   183880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77409e+03    2.35752e+04    1.64056e+04    1.37761e+03   -4.14631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22369e+03    1.40944e+05    4.69596e+05   -2.76807e+04   -3.52426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95224e+04   -2.86867e+06    5.65772e+05   -2.30290e+06    1.01012e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.07434e+02   -6.99437e+01    4.33007e-06


DD  step 91944999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       91945000   183890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43143e+03    2.41224e+04    1.65599e+04    1.41099e+03   -4.19602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29061e+03    1.41299e+05    4.73290e+05   -2.77052e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93605e+04   -2.87119e+06    5.64059e+05   -2.30713e+06    1.01020e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09192e+02   -2.07801e+02   -2.24243e+01    4.24929e-06


DD  step 91949999  vol min/aver 0.717  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       91950000   183900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58386e+03    2.39682e+04    1.64910e+04    1.35192e+03   -4.34704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27390e+03    1.41027e+05    4.70549e+05   -2.76440e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94592e+04   -2.87282e+06    5.65143e+05   -2.30767e+06    1.01026e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.06884e+02   -1.06179e+02    4.18595e-06


DD  step 91954999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       91955000   183910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77638e+03    2.38021e+04    1.65531e+04    1.39554e+03   -4.34153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28687e+03    1.41487e+05    4.75244e+05   -2.76563e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94874e+04   -2.86991e+06    5.65358e+05   -2.30455e+06    1.01033e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07069e+02    5.68952e+01    4.29724e-06


DD  step 91959999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       91960000   183920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36488e+03    2.41940e+04    1.64120e+04    1.33487e+03   -4.33994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23552e+03    1.41810e+05    4.72168e+05   -2.76990e+04   -3.52824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95660e+04   -2.86920e+06    5.66429e+05   -2.30277e+06    1.01039e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.07707e+02    4.55446e+01    4.35765e-06


DD  step 91964999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       91965000   183930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42854e+03    2.40368e+04    1.62604e+04    1.47254e+03   -4.26153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25269e+03    1.41463e+05    4.69489e+05   -2.77043e+04   -3.52473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95719e+04   -2.86872e+06    5.66204e+05   -2.30252e+06    1.01046e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.07786e+02   -6.42639e+01    4.25570e-06


DD  step 91969999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       91970000   183940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39600e+03    2.36343e+04    1.64784e+04    1.54286e+03   -4.29553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29130e+03    1.41571e+05    4.74805e+05   -2.77083e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93726e+04   -2.87102e+06    5.66159e+05   -2.30486e+06    1.01053e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.07846e+02    5.73712e+01    4.25943e-06


DD  step 91974999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       91975000   183950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49416e+03    2.38156e+04    1.65774e+04    1.37156e+03   -4.34806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26437e+03    1.41451e+05    4.71577e+05   -2.76750e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96020e+04   -2.87050e+06    5.66480e+05   -2.30402e+06    1.01059e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.07347e+02   -3.87903e+01    4.16152e-06


DD  step 91979999  vol min/aver 0.640  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       91980000   183960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93823e+03    2.41284e+04    1.65999e+04    1.37569e+03   -4.31568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28120e+03    1.40903e+05    4.71005e+05   -2.76391e+04   -3.52656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95837e+04   -2.86870e+06    5.66869e+05   -2.30183e+06    1.01066e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.06812e+02   -7.03671e+01    4.29500e-06


DD  step 91984999  vol min/aver 0.657  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       91985000   183970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41374e+03    2.40420e+04    1.65114e+04    1.39464e+03   -4.30436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21562e+03    1.41462e+05    4.71808e+05   -2.77371e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95312e+04   -2.87096e+06    5.65474e+05   -2.30549e+06    1.01073e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.08278e+02   -5.61331e+01    4.24147e-06


DD  step 91989999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       91990000   183980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72168e+03    2.37773e+04    1.67043e+04    1.48766e+03   -4.29413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36704e+03    1.41600e+05    4.72306e+05   -2.77313e+04   -3.53168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93855e+04   -2.87236e+06    5.66481e+05   -2.30588e+06    1.01080e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.08192e+02    1.62014e+01    4.41435e-06


DD  step 91994999  vol min/aver 0.644  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       91995000   183990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67796e+03    2.37293e+04    1.65257e+04    1.47993e+03   -4.28606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25820e+03    1.41622e+05    4.74146e+05   -2.77047e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94630e+04   -2.86911e+06    5.65003e+05   -2.30410e+06    1.01086e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.07792e+02    3.37346e+01    4.35863e-06


DD  step 91999999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       92000000   184000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37257e+03    2.40203e+04    1.64741e+04    1.46415e+03   -4.23615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13833e+03    1.41260e+05    4.71221e+05   -2.77061e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95691e+04   -2.87019e+06    5.66578e+05   -2.30361e+06    1.01092e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.07814e+02   -5.97079e+01    4.39054e-06


DD  step 92004999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       92005000   184010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57323e+03    2.38587e+04    1.65823e+04    1.46891e+03   -4.15351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27347e+03    1.41543e+05    4.70517e+05   -2.76427e+04   -3.52334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95906e+04   -2.86573e+06    5.66739e+05   -2.29899e+06    1.01099e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.06865e+02   -6.18916e+01    4.33063e-06


DD  step 92009999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       92010000   184020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26789e+03    2.41886e+04    1.66779e+04    1.34717e+03   -4.32138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32419e+03    1.41313e+05    4.71842e+05   -2.77213e+04   -3.52707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94918e+04   -2.86866e+06    5.66447e+05   -2.30222e+06    1.01106e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.08042e+02    4.56029e+01    4.40338e-06


DD  step 92014999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       92015000   184030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44825e+03    2.37321e+04    1.65836e+04    1.44989e+03   -4.30351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17216e+03    1.41138e+05    4.76105e+05   -2.77160e+04   -3.53313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96647e+04   -2.87086e+06    5.65249e+05   -2.30561e+06    1.01112e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.07963e+02    6.27068e+01    4.22220e-06


DD  step 92019999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       92020000   184040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55811e+03    2.35880e+04    1.64226e+04    1.40417e+03   -4.27515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37023e+03    1.41583e+05    4.71585e+05   -2.77342e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92586e+04   -2.87241e+06    5.67417e+05   -2.30500e+06    1.01119e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.08234e+02   -3.01093e+01    4.43401e-06


DD  step 92024999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       92025000   184050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51314e+03    2.39597e+04    1.64172e+04    1.44111e+03   -4.30175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27401e+03    1.41166e+05    4.70902e+05   -2.76794e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94588e+04   -2.87279e+06    5.67614e+05   -2.30518e+06    1.01125e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.07414e+02   -5.54805e+01    4.30720e-06


DD  step 92029999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       92030000   184060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53635e+03    2.42649e+04    1.65740e+04    1.43055e+03   -4.31572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36137e+03    1.41336e+05    4.70008e+05   -2.76384e+04   -3.52310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96707e+04   -2.86587e+06    5.65417e+05   -2.30045e+06    1.01132e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.06800e+02   -2.10486e+01    4.32911e-06


DD  step 92034999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       92035000   184070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27709e+03    2.39116e+04    1.66712e+04    1.48459e+03   -4.35749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41734e+03    1.41198e+05    4.73820e+05   -2.77389e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93638e+04   -2.87270e+06    5.66051e+05   -2.30665e+06    1.01138e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.08306e+02    6.17168e+01    4.37041e-06


DD  step 92039999  vol min/aver 0.667  load imb.: force  5.5%  pme mesh/force 0.604
           Step           Time
       92040000   184080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62674e+03    2.38249e+04    1.65739e+04    1.55740e+03   -4.38290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20523e+03    1.42016e+05    4.73614e+05   -2.77160e+04   -3.53397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93630e+04   -2.87328e+06    5.66126e+05   -2.30716e+06    1.01144e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.07962e+02   -6.01195e+01    4.33469e-06


DD  step 92044999  vol min/aver 0.673  load imb.: force  1.9%  pme mesh/force 0.554
           Step           Time
       92045000   184090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30719e+03    2.36315e+04    1.64654e+04    1.43355e+03   -4.25431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46852e+03    1.41815e+05    4.75276e+05   -2.77468e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95574e+04   -2.87256e+06    5.63505e+05   -2.30905e+06    1.01151e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08888e+02   -2.08424e+02    1.28534e+02    4.28747e-06


DD  step 92049999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       92050000   184100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61294e+03    2.40532e+04    1.66920e+04    1.48604e+03   -4.33230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25221e+03    1.41774e+05    4.73552e+05   -2.76522e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96616e+04   -2.86831e+06    5.63884e+05   -2.30443e+06    1.01158e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09096e+02   -2.07007e+02   -5.31334e+00    4.24298e-06


DD  step 92054999  vol min/aver 0.666  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       92055000   184110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50975e+03    2.37790e+04    1.65068e+04    1.38030e+03   -4.37380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32938e+03    1.42048e+05    4.75201e+05   -2.76946e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93206e+04   -2.86900e+06    5.64763e+05   -2.30423e+06    1.01164e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.07642e+02    9.05815e+01    4.25427e-06


DD  step 92059999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       92060000   184120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49985e+03    2.40255e+04    1.64501e+04    1.41328e+03   -4.37947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20827e+03    1.41423e+05    4.71409e+05   -2.77334e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92958e+04   -2.87170e+06    5.64996e+05   -2.30670e+06    1.01170e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.08223e+02   -8.97329e+01    4.44531e-06

Writing checkpoint, step 92062700 at Thu Sep 14 20:31:54 2023



DD  step 92064999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       92065000   184130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56635e+03    2.39153e+04    1.67017e+04    1.47700e+03   -4.24087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32783e+03    1.41616e+05    4.71117e+05   -2.76925e+04   -3.52441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96681e+04   -2.86595e+06    5.65855e+05   -2.30010e+06    1.01177e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07609e+02    2.07376e+01    4.22139e-06


DD  step 92069999  vol min/aver 0.643  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       92070000   184140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06762e+03    2.39587e+04    1.67613e+04    1.46118e+03   -4.25415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31237e+03    1.41836e+05    4.74025e+05   -2.77283e+04   -3.53300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95640e+04   -2.87200e+06    5.65468e+05   -2.30653e+06    1.01184e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.08146e+02    5.59208e+01    4.36894e-06


DD  step 92074999  vol min/aver 0.658  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       92075000   184150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53154e+03    2.34028e+04    1.64671e+04    1.44168e+03   -4.25866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22696e+03    1.41340e+05    4.75089e+05   -2.77299e+04   -3.53398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96638e+04   -2.87281e+06    5.63166e+05   -2.30964e+06    1.01190e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08702e+02   -2.08170e+02    3.88459e+01    4.29990e-06


DD  step 92079999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       92080000   184160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83468e+03    2.42956e+04    1.64531e+04    1.38741e+03   -4.22133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13553e+03    1.41085e+05    4.70199e+05   -2.76920e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93011e+04   -2.87104e+06    5.64753e+05   -2.30628e+06    1.01197e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.07603e+02   -1.38238e+02    4.34654e-06


DD  step 92084999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       92085000   184170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61173e+03    2.40660e+04    1.65537e+04    1.38445e+03   -4.41132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24835e+03    1.41771e+05    4.70994e+05   -2.77036e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97433e+04   -2.87127e+06    5.64041e+05   -2.30723e+06    1.01204e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09182e+02   -2.07775e+02   -5.32021e+01    4.25518e-06


DD  step 92089999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       92090000   184180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52928e+03    2.45479e+04    1.65202e+04    1.47347e+03   -4.30416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11463e+03    1.40902e+05    4.76063e+05   -2.77488e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96348e+04   -2.86994e+06    5.65562e+05   -2.30438e+06    1.01210e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.08453e+02    1.00374e+02    4.34395e-06


DD  step 92094999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       92095000   184190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39380e+03    2.41063e+04    1.67758e+04    1.45894e+03   -4.32190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17113e+03    1.41751e+05    4.74006e+05   -2.76994e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93880e+04   -2.87125e+06    5.66242e+05   -2.30501e+06    1.01217e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.07713e+02    3.32022e+00    4.32831e-06


DD  step 92099999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       92100000   184200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54415e+03    2.39384e+04    1.66002e+04    1.36532e+03   -4.31272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40860e+03    1.41734e+05    4.73014e+05   -2.77105e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94857e+04   -2.86938e+06    5.65669e+05   -2.30371e+06    1.01224e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.07879e+02    4.19625e+01    4.32821e-06


DD  step 92104999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       92105000   184210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37686e+03    2.36064e+04    1.65019e+04    1.46280e+03   -4.19583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28640e+03    1.41979e+05    4.70141e+05   -2.77133e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93316e+04   -2.87247e+06    5.62954e+05   -2.30952e+06    1.01230e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08586e+02   -2.07921e+02   -7.08727e+01    4.35776e-06


DD  step 92109999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       92110000   184220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39586e+03    2.44207e+04    1.66822e+04    1.46145e+03   -4.26213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09809e+03    1.41186e+05    4.71416e+05   -2.77093e+04   -3.52491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94727e+04   -2.86675e+06    5.66459e+05   -2.30029e+06    1.01236e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.07861e+02   -1.65046e+01    4.34521e-06


DD  step 92114999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       92115000   184230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63244e+03    2.43149e+04    1.66056e+04    1.49395e+03   -4.22749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27133e+03    1.41641e+05    4.72259e+05   -2.77002e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94384e+04   -2.86835e+06    5.68639e+05   -2.29971e+06    1.01243e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11702e+02   -2.07726e+02    3.97897e+01    4.19413e-06


DD  step 92119999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       92120000   184240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49449e+03    2.41390e+04    1.66802e+04    1.38384e+03   -4.31661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30856e+03    1.41579e+05    4.72462e+05   -2.77412e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92567e+04   -2.86754e+06    5.67218e+05   -2.30032e+06    1.01250e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10923e+02   -2.08340e+02    3.65989e+01    4.21617e-06


DD  step 92124999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       92125000   184250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51365e+03    2.38182e+04    1.64878e+04    1.41957e+03   -4.29417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21758e+03    1.41787e+05    4.71374e+05   -2.77518e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92473e+04   -2.87523e+06    5.64265e+05   -2.31097e+06    1.01256e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09305e+02   -2.08499e+02   -6.12629e+01    4.30076e-06


DD  step 92129999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       92130000   184260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52278e+03    2.42546e+04    1.64620e+04    1.40074e+03   -4.18861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04016e+03    1.41820e+05    4.72891e+05   -2.76828e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96798e+04   -2.86919e+06    5.66678e+05   -2.30251e+06    1.01263e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.07465e+02   -2.12974e+01    4.38715e-06


DD  step 92134999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       92135000   184270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52348e+03    2.41667e+04    1.65131e+04    1.41964e+03   -4.25350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22160e+03    1.40906e+05    4.72104e+05   -2.76591e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93077e+04   -2.87129e+06    5.64785e+05   -2.30651e+06    1.01269e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.07110e+02   -6.67134e+01    4.33028e-06


DD  step 92139999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       92140000   184280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55589e+03    2.41634e+04    1.64593e+04    1.50685e+03   -4.34494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30914e+03    1.41342e+05    4.73981e+05   -2.76988e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96432e+04   -2.86899e+06    5.66162e+05   -2.30283e+06    1.01275e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.07704e+02    2.77147e+01    4.40986e-06


DD  step 92144999  vol min/aver 0.699  load imb.: force  1.9%  pme mesh/force 0.556
           Step           Time
       92145000   184290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58021e+03    2.37745e+04    1.63847e+04    1.40470e+03   -4.21851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26031e+03    1.41647e+05    4.73887e+05   -2.76867e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93459e+04   -2.87093e+06    5.64465e+05   -2.30646e+06    1.01282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.07523e+02   -8.53154e+00    4.27677e-06


DD  step 92149999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       92150000   184300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39304e+03    2.44803e+04    1.63735e+04    1.47114e+03   -4.18634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40317e+03    1.41321e+05    4.71817e+05   -2.76445e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93801e+04   -2.86991e+06    5.66301e+05   -2.30361e+06    1.01289e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.06891e+02    8.13522e-01    4.20573e-06


DD  step 92154999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       92155000   184310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42875e+03    2.39627e+04    1.65816e+04    1.43797e+03   -4.24765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20795e+03    1.41354e+05    4.68074e+05   -2.76675e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95465e+04   -2.87190e+06    5.66590e+05   -2.30531e+06    1.01295e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.07235e+02   -1.51283e+02    4.32386e-06


DD  step 92159999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       92160000   184320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53275e+03    2.40158e+04    1.66357e+04    1.33450e+03   -4.19849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34788e+03    1.41527e+05    4.73405e+05   -2.76867e+04   -3.52819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94544e+04   -2.86782e+06    5.67729e+05   -2.30009e+06    1.01302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11204e+02   -2.07523e+02    5.40054e+01    4.40539e-06


DD  step 92164999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       92165000   184330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47835e+03    2.35538e+04    1.65205e+04    1.33911e+03   -4.22019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33956e+03    1.42143e+05    4.72036e+05   -2.77522e+04   -3.53058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95643e+04   -2.87158e+06    5.65320e+05   -2.30626e+06    1.01309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.08505e+02    3.30781e+01    4.39975e-06


DD  step 92169999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       92170000   184340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52142e+03    2.39427e+04    1.64730e+04    1.36477e+03   -4.32209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25430e+03    1.41641e+05    4.72520e+05   -2.77496e+04   -3.53451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93556e+04   -2.87551e+06    5.65609e+05   -2.30990e+06    1.01316e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.08466e+02   -5.80768e+01    4.34972e-06


DD  step 92174999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       92175000   184350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73946e+03    2.37466e+04    1.65947e+04    1.39916e+03   -4.28463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18872e+03    1.41744e+05    4.70905e+05   -2.77011e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96362e+04   -2.87094e+06    5.66469e+05   -2.30447e+06    1.01322e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.07739e+02   -7.49537e+01    4.30503e-06


DD  step 92179999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       92180000   184360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26698e+03    2.41697e+04    1.66411e+04    1.48051e+03   -4.15337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34997e+03    1.41549e+05    4.73025e+05   -2.77290e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96814e+04   -2.87067e+06    5.66436e+05   -2.30424e+06    1.01329e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.08157e+02    5.59157e+01    4.27701e-06


DD  step 92184999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       92185000   184370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58536e+03    2.40000e+04    1.66694e+04    1.37742e+03   -4.18827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33833e+03    1.41776e+05    4.72318e+05   -2.76631e+04   -3.52624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95981e+04   -2.86643e+06    5.68223e+05   -2.29820e+06    1.01336e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11474e+02   -2.07170e+02    1.90365e+01    4.26656e-06


DD  step 92189999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       92190000   184380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59091e+03    2.45043e+04    1.64280e+04    1.41245e+03   -4.28300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26192e+03    1.41427e+05    4.69550e+05   -2.77052e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.86989e+06    5.64531e+05   -2.30536e+06    1.01343e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07800e+02   -5.76904e+01    4.38219e-06

Writing checkpoint, step 92192950 at Thu Sep 14 20:46:54 2023



DD  step 92194999  vol min/aver 0.703  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       92195000   184390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38763e+03    2.38531e+04    1.64404e+04    1.45411e+03   -4.29391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32335e+03    1.41665e+05    4.69928e+05   -2.76938e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98271e+04   -2.87136e+06    5.66132e+05   -2.30523e+06    1.01349e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.07630e+02   -3.19569e+01    4.39857e-06


DD  step 92199999  vol min/aver 0.695  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       92200000   184400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61900e+03    2.37098e+04    1.64146e+04    1.41968e+03   -4.26264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22722e+03    1.41443e+05    4.69064e+05   -2.77296e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93730e+04   -2.87496e+06    5.64877e+05   -2.31008e+06    1.01356e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.08165e+02   -1.16096e+02    4.18119e-06


DD  step 92204999  vol min/aver 0.685  load imb.: force  1.8%  pme mesh/force 0.567
           Step           Time
       92205000   184410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54975e+03    2.35854e+04    1.65385e+04    1.37671e+03   -4.32574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39402e+03    1.42370e+05    4.70573e+05   -2.77072e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95393e+04   -2.87132e+06    5.65550e+05   -2.30577e+06    1.01363e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07830e+02   -2.63525e+01    4.20528e-06


DD  step 92209999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       92210000   184420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59567e+03    2.42152e+04    1.66292e+04    1.37553e+03   -4.31616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20398e+03    1.41951e+05    4.71098e+05   -2.76986e+04   -3.52477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95622e+04   -2.86616e+06    5.65619e+05   -2.30054e+06    1.01369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.07701e+02    2.05032e-01    4.30207e-06


DD  step 92214999  vol min/aver 0.676  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       92215000   184430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53045e+03    2.37604e+04    1.65410e+04    1.40239e+03   -4.28075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24487e+03    1.41616e+05    4.73175e+05   -2.77584e+04   -3.53362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94277e+04   -2.87396e+06    5.63299e+05   -2.31066e+06    1.01376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08775e+02   -2.08597e+02   -2.15858e+00    4.19349e-06


DD  step 92219999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       92220000   184440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47790e+03    2.40737e+04    1.65768e+04    1.49576e+03   -4.24479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24746e+03    1.41649e+05    4.73370e+05   -2.76844e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94790e+04   -2.87029e+06    5.65608e+05   -2.30468e+06    1.01383e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.07489e+02   -1.48360e+00    4.20806e-06


DD  step 92224999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       92225000   184450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55934e+03    2.40897e+04    1.65656e+04    1.43949e+03   -4.31431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15332e+03    1.41460e+05    4.71079e+05   -2.77560e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95486e+04   -2.87183e+06    5.66508e+05   -2.30532e+06    1.01390e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.08562e+02   -1.04297e+01    4.23565e-06


DD  step 92229999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       92230000   184460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37929e+03    2.36872e+04    1.64462e+04    1.37531e+03   -4.24127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29980e+03    1.41512e+05    4.73142e+05   -2.77522e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92846e+04   -2.87388e+06    5.64880e+05   -2.30900e+06    1.01396e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09642e+02   -2.08505e+02    2.87744e+01    4.23290e-06


DD  step 92234999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       92235000   184470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60268e+03    2.36855e+04    1.65869e+04    1.45428e+03   -4.11098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11341e+03    1.41574e+05    4.73673e+05   -2.76958e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93949e+04   -2.86945e+06    5.65957e+05   -2.30349e+06    1.01403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.07659e+02    1.61950e+01    4.33004e-06


DD  step 92239999  vol min/aver 0.669  load imb.: force  1.7%  pme mesh/force 0.557
           Step           Time
       92240000   184480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65873e+03    2.41268e+04    1.66903e+04    1.44738e+03   -4.25047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27677e+03    1.41828e+05    4.73659e+05   -2.76745e+04   -3.52719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97172e+04   -2.86571e+06    5.65428e+05   -2.30028e+06    1.01410e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.07340e+02    2.36990e+01    4.24932e-06


DD  step 92244999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       92245000   184490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41503e+03    2.38072e+04    1.66957e+04    1.47142e+03   -4.26803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27791e+03    1.41854e+05    4.74963e+05   -2.76895e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94402e+04   -2.86958e+06    5.67212e+05   -2.30237e+06    1.01416e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.07566e+02    8.01773e+01    4.22905e-06


DD  step 92249999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       92250000   184500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61111e+03    2.37028e+04    1.67832e+04    1.41706e+03   -4.28113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29653e+03    1.41605e+05    4.74621e+05   -2.76941e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95972e+04   -2.87071e+06    5.68277e+05   -2.30243e+06    1.01423e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11504e+02   -2.07634e+02    6.08473e+01    4.24222e-06


DD  step 92254999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       92255000   184510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95174e+03    2.37598e+04    1.66092e+04    1.50521e+03   -4.22170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23469e+03    1.41570e+05    4.70056e+05   -2.77327e+04   -3.52522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96736e+04   -2.86782e+06    5.67090e+05   -2.30073e+06    1.01429e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10853e+02   -2.08212e+02   -4.49305e+01    4.38967e-06


DD  step 92259999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       92260000   184520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73759e+03    2.41028e+04    1.67343e+04    1.47324e+03   -4.42655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30325e+03    1.41374e+05    4.73634e+05   -2.77409e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95593e+04   -2.86922e+06    5.67229e+05   -2.30199e+06    1.01437e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.08335e+02    7.63860e+01    4.27771e-06


DD  step 92264999  vol min/aver 0.700  load imb.: force  4.3%  pme mesh/force 0.580
           Step           Time
       92265000   184530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47127e+03    2.38665e+04    1.64427e+04    1.43651e+03   -4.24001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27592e+03    1.41420e+05    4.70624e+05   -2.77284e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94685e+04   -2.87337e+06    5.64941e+05   -2.30842e+06    1.01443e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.08148e+02   -5.00870e+01    4.24038e-06


DD  step 92269999  vol min/aver 0.715  load imb.: force  4.7%  pme mesh/force 0.579
           Step           Time
       92270000   184540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60113e+03    2.37601e+04    1.66913e+04    1.42768e+03   -4.29143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37487e+03    1.41101e+05    4.70424e+05   -2.77046e+04   -3.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95727e+04   -2.86888e+06    5.65103e+05   -2.30378e+06    1.01450e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.07791e+02   -3.74887e+01    4.32534e-06


DD  step 92274999  vol min/aver 0.685  load imb.: force  1.8%  pme mesh/force 0.554
           Step           Time
       92275000   184550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41328e+03    2.39648e+04    1.67378e+04    1.48568e+03   -4.31077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29695e+03    1.40846e+05    4.70184e+05   -2.76609e+04   -3.52614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95456e+04   -2.86964e+06    5.65210e+05   -2.30443e+06    1.01456e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.07137e+02   -1.08399e+02    4.16256e-06


DD  step 92279999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       92280000   184560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74286e+03    2.36602e+04    1.64421e+04    1.36052e+03   -4.31098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30022e+03    1.41039e+05    4.73189e+05   -2.77236e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96798e+04   -2.87127e+06    5.64094e+05   -2.30718e+06    1.01463e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09211e+02   -2.08077e+02   -3.82306e+00    4.34780e-06


DD  step 92284999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       92285000   184570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46429e+03    2.41605e+04    1.64931e+04    1.35780e+03   -4.30382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30397e+03    1.41084e+05    4.71943e+05   -2.76937e+04   -3.53008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95269e+04   -2.87175e+06    5.65147e+05   -2.30660e+06    1.01470e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.07627e+02   -2.24099e+01    4.27327e-06


DD  step 92289999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       92290000   184580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39467e+03    2.39017e+04    1.64035e+04    1.29324e+03   -4.26865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33339e+03    1.41302e+05    4.70514e+05   -2.76959e+04   -3.52712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94704e+04   -2.87047e+06    5.63686e+05   -2.30679e+06    1.01476e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08987e+02   -2.07661e+02   -5.87383e+01    4.12653e-06


DD  step 92294999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       92295000   184590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66302e+03    2.37037e+04    1.65356e+04    1.42908e+03   -4.34809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06232e+03    1.41361e+05    4.71771e+05   -2.76452e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94551e+04   -2.87096e+06    5.65223e+05   -2.30574e+06    1.01483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.06901e+02   -9.54764e+01    4.15459e-06


DD  step 92299999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       92300000   184600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51646e+03    2.38292e+04    1.65493e+04    1.30680e+03   -4.38130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23745e+03    1.41494e+05    4.70612e+05   -2.76796e+04   -3.52830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94296e+04   -2.87138e+06    5.66250e+05   -2.30514e+06    1.01489e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.07417e+02   -6.65090e+01    4.15079e-06


DD  step 92304999  vol min/aver 0.665  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       92305000   184610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46203e+03    2.44903e+04    1.67320e+04    1.44645e+03   -4.31380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28349e+03    1.41230e+05    4.70439e+05   -2.77235e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93784e+04   -2.87034e+06    5.67026e+05   -2.30332e+06    1.01496e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10818e+02   -2.08075e+02   -6.09905e+01    4.30437e-06


DD  step 92309999  vol min/aver 0.685  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       92310000   184620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56324e+03    2.42861e+04    1.66221e+04    1.53761e+03   -4.36937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25325e+03    1.41087e+05    4.74429e+05   -2.77073e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95242e+04   -2.86742e+06    5.65358e+05   -2.30207e+06    1.01503e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07831e+02    9.77758e+01    4.18895e-06


DD  step 92314999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       92315000   184630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64923e+03    2.37874e+04    1.65213e+04    1.46996e+03   -4.30156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24783e+03    1.41010e+05    4.76811e+05   -2.77156e+04   -3.53383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94512e+04   -2.87090e+06    5.65018e+05   -2.30588e+06    1.01510e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.07957e+02    1.09017e+02    4.27552e-06


DD  step 92319999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       92320000   184640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80650e+03    2.41812e+04    1.65639e+04    1.46343e+03   -4.36324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27400e+03    1.40811e+05    4.71433e+05   -2.77413e+04   -3.52687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96241e+04   -2.86882e+06    5.64214e+05   -2.30460e+06    1.01516e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.08341e+02   -1.15742e+01    4.24975e-06

Writing checkpoint, step 92322900 at Thu Sep 14 21:01:54 2023



DD  step 92324999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       92325000   184650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49493e+03    2.39302e+04    1.64978e+04    1.38616e+03   -4.26976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18663e+03    1.41327e+05    4.72912e+05   -2.77453e+04   -3.53212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95453e+04   -2.87285e+06    5.65782e+05   -2.30707e+06    1.01523e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.08402e+02   -1.28804e+01    4.15246e-06


DD  step 92329999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       92330000   184660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74990e+03    2.40326e+04    1.65006e+04    1.48484e+03   -4.24326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29278e+03    1.41029e+05    4.74402e+05   -2.77336e+04   -3.53017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95226e+04   -2.86913e+06    5.66506e+05   -2.30262e+06    1.01529e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.08226e+02    4.10437e+01    4.27713e-06


DD  step 92334999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       92335000   184670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58169e+03    2.42258e+04    1.66282e+04    1.47985e+03   -4.24464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33303e+03    1.40643e+05    4.72188e+05   -2.76670e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95434e+04   -2.86872e+06    5.65914e+05   -2.30280e+06    1.01536e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07227e+02   -1.98456e+01    4.25878e-06


DD  step 92339999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       92340000   184680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56754e+03    2.38720e+04    1.63705e+04    1.42127e+03   -4.42164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32836e+03    1.41119e+05    4.72693e+05   -2.77332e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94621e+04   -2.87322e+06    5.66839e+05   -2.30638e+06    1.01542e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10716e+02   -2.08219e+02    6.51193e+00    4.29132e-06


DD  step 92344999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       92345000   184690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52926e+03    2.36600e+04    1.67215e+04    1.46030e+03   -4.37860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37057e+03    1.41599e+05    4.75311e+05   -2.77154e+04   -3.53336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95053e+04   -2.87130e+06    5.65960e+05   -2.30534e+06    1.01549e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.07953e+02    6.56114e+01    4.24200e-06


DD  step 92349999  vol min/aver 0.679  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       92350000   184700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59938e+03    2.40179e+04    1.66535e+04    1.49767e+03   -4.34424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26278e+03    1.41012e+05    4.73926e+05   -2.77494e+04   -3.53259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94054e+04   -2.87231e+06    5.64474e+05   -2.30784e+06    1.01556e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.08463e+02    3.29760e+01    4.30889e-06


DD  step 92354999  vol min/aver 0.656  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       92355000   184710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32161e+03    2.37850e+04    1.66961e+04    1.41634e+03   -4.38331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29027e+03    1.42185e+05    4.74981e+05   -2.77345e+04   -3.53418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94245e+04   -2.87220e+06    5.65789e+05   -2.30641e+06    1.01562e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.08239e+02    3.89139e+01    4.37179e-06


DD  step 92359999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       92360000   184720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41271e+03    2.34993e+04    1.66187e+04    1.45679e+03   -4.31306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25511e+03    1.41559e+05    4.72318e+05   -2.77072e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94653e+04   -2.87269e+06    5.62947e+05   -2.30975e+06    1.01568e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08582e+02   -2.07830e+02    1.07592e+01    4.22548e-06


DD  step 92364999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       92365000   184730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76536e+03    2.37748e+04    1.64548e+04    1.42344e+03   -4.29033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21370e+03    1.41151e+05    4.71778e+05   -2.77220e+04   -3.52834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95990e+04   -2.87019e+06    5.65617e+05   -2.30458e+06    1.01575e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.08052e+02   -2.05731e+01    4.16758e-06


DD  step 92369999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       92370000   184740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60494e+03    2.43003e+04    1.65196e+04    1.38901e+03   -4.31024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11386e+03    1.41306e+05    4.75725e+05   -2.77413e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94384e+04   -2.86983e+06    5.67281e+05   -2.30255e+06    1.01582e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10958e+02   -2.08341e+02    8.57501e+01    4.19918e-06


DD  step 92374999  vol min/aver 0.706  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       92375000   184750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42022e+03    2.38694e+04    1.67339e+04    1.32530e+03   -4.30292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23826e+03    1.41130e+05    4.69128e+05   -2.76412e+04   -3.52625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95346e+04   -2.87081e+06    5.64338e+05   -2.30647e+06    1.01589e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09345e+02   -2.06843e+02   -1.45154e+02    4.22144e-06


DD  step 92379999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       92380000   184760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54226e+03    2.43979e+04    1.66146e+04    1.48114e+03   -4.46319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22778e+03    1.41176e+05    4.72056e+05   -2.76885e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94972e+04   -2.86927e+06    5.67168e+05   -2.30211e+06    1.01596e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.07549e+02   -2.63119e+01    4.21647e-06


DD  step 92384999  vol min/aver 0.680  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       92385000   184770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45733e+03    2.41278e+04    1.63278e+04    1.40412e+03   -4.31628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30900e+03    1.41302e+05    4.73127e+05   -2.77064e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93553e+04   -2.86967e+06    5.65951e+05   -2.30372e+06    1.01602e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.07817e+02    4.49253e+01    4.39517e-06


DD  step 92389999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       92390000   184780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59828e+03    2.37845e+04    1.65724e+04    1.39125e+03   -4.17798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23609e+03    1.41805e+05    4.73405e+05   -2.77249e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93623e+04   -2.87169e+06    5.65667e+05   -2.30602e+06    1.01609e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.08095e+02    3.93508e+01    4.22461e-06


DD  step 92394999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       92395000   184790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36849e+03    2.36390e+04    1.65098e+04    1.46805e+03   -4.26615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29472e+03    1.41649e+05    4.73846e+05   -2.76960e+04   -3.53236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93215e+04   -2.87223e+06    5.62827e+05   -2.30940e+06    1.01616e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08516e+02   -2.07662e+02    2.23424e+01    4.21327e-06


DD  step 92399999  vol min/aver 0.715  load imb.: force  6.5%  pme mesh/force 0.602
           Step           Time
       92400000   184800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53959e+03    2.39149e+04    1.66443e+04    1.53294e+03   -4.30859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22710e+03    1.41594e+05    4.70297e+05   -2.76474e+04   -3.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95203e+04   -2.86782e+06    5.67360e+05   -2.30046e+06    1.01622e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11001e+02   -2.06935e+02   -1.03662e+02    4.19011e-06


DD  step 92404999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       92405000   184810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68574e+03    2.42174e+04    1.68770e+04    1.39211e+03   -4.32260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26974e+03    1.41223e+05    4.74472e+05   -2.77243e+04   -3.53294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93541e+04   -2.87149e+06    5.67612e+05   -2.30388e+06    1.01629e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.08086e+02    6.69619e+01    4.23091e-06


DD  step 92409999  vol min/aver 0.705  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       92410000   184820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10968e+03    2.37727e+04    1.65022e+04    1.33289e+03   -4.15668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39441e+03    1.41393e+05    4.72914e+05   -2.77327e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95137e+04   -2.87307e+06    5.64694e+05   -2.30837e+06    1.01635e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.08212e+02   -6.53278e+00    4.24672e-06


DD  step 92414999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       92415000   184830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56841e+03    2.36362e+04    1.66042e+04    1.37277e+03   -4.28686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22434e+03    1.41839e+05    4.71463e+05   -2.77269e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96231e+04   -2.87255e+06    5.65428e+05   -2.30712e+06    1.01642e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.08126e+02   -6.28287e+01    4.31535e-06


DD  step 92419999  vol min/aver 0.695  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
       92420000   184840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92648e+03    2.42499e+04    1.65295e+04    1.49060e+03   -4.25388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41854e+03    1.41621e+05    4.73385e+05   -2.77675e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92826e+04   -2.86725e+06    5.67579e+05   -2.29967e+06    1.01649e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11122e+02   -2.08734e+02    7.79223e+01    4.29223e-06


DD  step 92424999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       92425000   184850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72212e+03    2.39256e+04    1.65665e+04    1.43791e+03   -4.36432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23087e+03    1.41088e+05    4.66262e+05   -2.77010e+04   -3.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95999e+04   -2.86750e+06    5.64977e+05   -2.30252e+06    1.01655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.07738e+02   -1.44023e+02    4.39623e-06


DD  step 92429999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       92430000   184860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52395e+03    2.39670e+04    1.67406e+04    1.44964e+03   -4.37329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23019e+03    1.41614e+05    4.74216e+05   -2.77420e+04   -3.53425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94661e+04   -2.87316e+06    5.64208e+05   -2.30895e+06    1.01662e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.08352e+02   -9.62863e+00    4.26767e-06


DD  step 92434999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       92435000   184870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56482e+03    2.38922e+04    1.66253e+04    1.48180e+03   -4.27182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34991e+03    1.41064e+05    4.74282e+05   -2.76703e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94564e+04   -2.87029e+06    5.65923e+05   -2.30436e+06    1.01668e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.07278e+02    7.00541e+01    4.19484e-06


DD  step 92439999  vol min/aver 0.704  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       92440000   184880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59715e+03    2.43817e+04    1.68898e+04    1.51192e+03   -4.32389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25922e+03    1.41267e+05    4.72457e+05   -2.76797e+04   -3.52459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95447e+04   -2.86468e+06    5.66587e+05   -2.29809e+06    1.01676e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.07418e+02    3.77543e+01    4.21668e-06


DD  step 92444999  vol min/aver 0.707  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       92445000   184890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48080e+03    2.37266e+04    1.65793e+04    1.49601e+03   -4.31449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32378e+03    1.41014e+05    4.72865e+05   -2.77108e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94826e+04   -2.86962e+06    5.64247e+05   -2.30537e+06    1.01681e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.07884e+02    4.58315e+01    4.28570e-06


DD  step 92449999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       92450000   184900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47116e+03    2.38980e+04    1.67751e+04    1.34971e+03   -4.32607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35864e+03    1.41622e+05    4.73169e+05   -2.77096e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95849e+04   -2.87045e+06    5.65070e+05   -2.30538e+06    1.01689e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.07865e+02    4.56846e+01    4.11469e-06

Writing checkpoint, step 92453100 at Thu Sep 14 21:16:54 2023



DD  step 92454999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       92455000   184910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70052e+03    2.39300e+04    1.65340e+04    1.42412e+03   -4.31924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21185e+03    1.40884e+05    4.70893e+05   -2.77149e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94607e+04   -2.87005e+06    5.65076e+05   -2.30497e+06    1.01695e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.07945e+02   -5.89735e+01    4.36596e-06


DD  step 92459999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       92460000   184920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53038e+03    2.36948e+04    1.66150e+04    1.48102e+03   -4.23364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33330e+03    1.41523e+05    4.74555e+05   -2.77397e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93255e+04   -2.87081e+06    5.65284e+05   -2.30553e+06    1.01702e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08318e+02    7.40007e+01    4.20299e-06


DD  step 92464999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       92465000   184930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81679e+03    2.44587e+04    1.65327e+04    1.40615e+03   -4.29800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30970e+03    1.41221e+05    4.74082e+05   -2.76855e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96470e+04   -2.86705e+06    5.65498e+05   -2.30155e+06    1.01708e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.07505e+02    5.31305e+01    4.30536e-06


DD  step 92469999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       92470000   184940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55752e+03    2.44621e+04    1.64738e+04    1.39658e+03   -4.24757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16620e+03    1.40807e+05    4.71881e+05   -2.77226e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96111e+04   -2.87001e+06    5.65245e+05   -2.30477e+06    1.01715e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.08061e+02   -1.05539e+01    4.22178e-06


DD  step 92474999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       92475000   184950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81680e+03    2.41801e+04    1.64960e+04    1.38036e+03   -4.31514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23374e+03    1.41079e+05    4.71484e+05   -2.77632e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93753e+04   -2.87013e+06    5.65709e+05   -2.30442e+06    1.01721e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.08670e+02   -3.40203e+01    4.24733e-06


DD  step 92479999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       92480000   184960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85083e+03    2.39285e+04    1.69042e+04    1.44600e+03   -4.30061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16535e+03    1.41505e+05    4.71339e+05   -2.77584e+04   -3.52642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95822e+04   -2.86775e+06    5.65283e+05   -2.30247e+06    1.01728e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08597e+02   -2.42628e+01    4.32047e-06


DD  step 92484999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       92485000   184970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54683e+03    2.43098e+04    1.63976e+04    1.37481e+03   -4.30130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26240e+03    1.41290e+05    4.71053e+05   -2.77022e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96444e+04   -2.86921e+06    5.66075e+05   -2.30314e+06    1.01735e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.07755e+02   -3.27726e+01    4.31087e-06


DD  step 92489999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       92490000   184980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73103e+03    2.43667e+04    1.63781e+04    1.45218e+03   -4.13474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34117e+03    1.41148e+05    4.71199e+05   -2.77271e+04   -3.52768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94513e+04   -2.86947e+06    5.67215e+05   -2.30226e+06    1.01742e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.08128e+02    1.30347e+01    4.41973e-06


DD  step 92494999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       92495000   184990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63441e+03    2.41685e+04    1.66000e+04    1.43412e+03   -4.35079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31027e+03    1.40832e+05    4.73484e+05   -2.76821e+04   -3.53282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95774e+04   -2.87281e+06    5.65999e+05   -2.30681e+06    1.01748e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.07455e+02   -1.49171e+01    4.26918e-06


DD  step 92499999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       92500000   185000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44820e+03    2.41368e+04    1.64079e+04    1.39008e+03   -4.25740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31977e+03    1.40905e+05    4.71979e+05   -2.77433e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96391e+04   -2.87038e+06    5.65023e+05   -2.30536e+06    1.01755e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.08371e+02    2.14879e+01    4.20163e-06


DD  step 92504999  vol min/aver 0.673  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       92505000   185010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45526e+03    2.41514e+04    1.64725e+04    1.49114e+03   -4.15708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32504e+03    1.40617e+05    4.71993e+05   -2.77221e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93537e+04   -2.87163e+06    5.64481e+05   -2.30715e+06    1.01761e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.08053e+02   -1.86623e+01    4.21665e-06


DD  step 92509999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       92510000   185020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43833e+03    2.39486e+04    1.66871e+04    1.49892e+03   -4.27129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23932e+03    1.40692e+05    4.76110e+05   -2.77372e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92505e+04   -2.87086e+06    5.64955e+05   -2.30590e+06    1.01767e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.08280e+02    1.14515e+02    4.34310e-06


DD  step 92514999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       92515000   185030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55445e+03    2.40697e+04    1.65202e+04    1.40553e+03   -4.19981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25032e+03    1.41213e+05    4.70533e+05   -2.76983e+04   -3.52478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96536e+04   -2.86748e+06    5.67544e+05   -2.29993e+06    1.01774e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11102e+02   -2.07696e+02   -4.58952e+00    4.21177e-06


DD  step 92519999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       92520000   185040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36489e+03    2.36764e+04    1.66971e+04    1.47379e+03   -4.35338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30097e+03    1.41628e+05    4.74390e+05   -2.76938e+04   -3.53522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93892e+04   -2.87435e+06    5.65182e+05   -2.30916e+06    1.01780e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.07630e+02    3.43452e+00    4.17395e-06


DD  step 92524999  vol min/aver 0.674  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       92525000   185050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54498e+03    2.37131e+04    1.66624e+04    1.50318e+03   -4.21603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11916e+03    1.41247e+05    4.73568e+05   -2.76848e+04   -3.53318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95600e+04   -2.87316e+06    5.65634e+05   -2.30753e+06    1.01787e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.07494e+02   -2.24857e+01    4.22170e-06


DD  step 92529999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       92530000   185060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39512e+03    2.39876e+04    1.66499e+04    1.40300e+03   -4.36249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21552e+03    1.41389e+05    4.71883e+05   -2.77323e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92557e+04   -2.87277e+06    5.64816e+05   -2.30796e+06    1.01793e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.08207e+02   -3.06825e+01    4.24586e-06


DD  step 92534999  vol min/aver 0.691  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       92535000   185070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63250e+03    2.39253e+04    1.65887e+04    1.39718e+03   -4.22245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18645e+03    1.40517e+05    4.70542e+05   -2.77053e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98019e+04   -2.87208e+06    5.64532e+05   -2.30754e+06    1.01800e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.07802e+02   -1.00890e+02    4.26164e-06


DD  step 92539999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       92540000   185080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41331e+03    2.42741e+04    1.64641e+04    1.42816e+03   -4.24081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15497e+03    1.40804e+05    4.72162e+05   -2.76992e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93835e+04   -2.87301e+06    5.66447e+05   -2.30656e+06    1.01807e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.07711e+02   -6.48939e+01    4.31703e-06


DD  step 92544999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       92545000   185090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68719e+03    2.41521e+04    1.66887e+04    1.38639e+03   -4.37499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22100e+03    1.41031e+05    4.72951e+05   -2.77186e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95495e+04   -2.86950e+06    5.66640e+05   -2.30286e+06    1.01814e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.08001e+02    3.03091e+01    4.25873e-06


DD  step 92549999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       92550000   185100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66974e+03    2.40851e+04    1.65530e+04    1.43844e+03   -4.32757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22477e+03    1.41011e+05    4.75329e+05   -2.77332e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93563e+04   -2.86964e+06    5.65649e+05   -2.30399e+06    1.01820e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.08220e+02    6.14838e+01    4.33690e-06


DD  step 92554999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       92555000   185110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72338e+03    2.36831e+04    1.62646e+04    1.45654e+03   -4.25151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27180e+03    1.40932e+05    4.68559e+05   -2.77169e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93215e+04   -2.87225e+06    5.64506e+05   -2.30775e+06    1.01826e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.07975e+02   -1.22123e+02    4.37477e-06


DD  step 92559999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       92560000   185120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42398e+03    2.40745e+04    1.64051e+04    1.41002e+03   -4.12918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24627e+03    1.41165e+05    4.71389e+05   -2.77394e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96064e+04   -2.87131e+06    5.64851e+05   -2.30646e+06    1.01833e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.08312e+02   -1.77046e+01    4.33305e-06


DD  step 92564999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       92565000   185130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38560e+03    2.40116e+04    1.64453e+04    1.38759e+03   -4.27590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23892e+03    1.41124e+05    4.70913e+05   -2.76810e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93980e+04   -2.87202e+06    5.66616e+05   -2.30541e+06    1.01839e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.07438e+02   -8.22605e+01    4.25552e-06


DD  step 92569999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       92570000   185140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41793e+03    2.38647e+04    1.63855e+04    1.39225e+03   -4.31079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18783e+03    1.41118e+05    4.71242e+05   -2.76730e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93984e+04   -2.87030e+06    5.64628e+05   -2.30567e+06    1.01845e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.07318e+02   -4.03025e+01    4.36242e-06


DD  step 92574999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       92575000   185150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65416e+03    2.35924e+04    1.65349e+04    1.39199e+03   -4.14453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13874e+03    1.41023e+05    4.70754e+05   -2.77301e+04   -3.52865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92549e+04   -2.87218e+06    5.63626e+05   -2.30855e+06    1.01852e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08954e+02   -2.08173e+02   -6.39493e+01    4.24513e-06


DD  step 92579999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       92580000   185160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24539e+03    2.40396e+04    1.65774e+04    1.36131e+03   -4.30467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30559e+03    1.41326e+05    4.70970e+05   -2.77512e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92892e+04   -2.87052e+06    5.65842e+05   -2.30468e+06    1.01858e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.08490e+02   -1.06653e+01    4.27719e-06

Writing checkpoint, step 92583300 at Thu Sep 14 21:31:54 2023



DD  step 92584999  vol min/aver 0.680  load imb.: force  1.7%  pme mesh/force 0.560
           Step           Time
       92585000   185170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32687e+03    2.36175e+04    1.65019e+04    1.37998e+03   -4.30490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24142e+03    1.41658e+05    4.71234e+05   -2.77064e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94150e+04   -2.87216e+06    5.65253e+05   -2.30691e+06    1.01865e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.07818e+02   -2.74775e+01    4.23619e-06


DD  step 92589999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       92590000   185180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47854e+03    2.43675e+04    1.67155e+04    1.47147e+03   -4.27113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33665e+03    1.41040e+05    4.69973e+05   -2.76993e+04   -3.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95084e+04   -2.86906e+06    5.68002e+05   -2.30105e+06    1.01872e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11353e+02   -2.07712e+02   -3.12475e+01    4.29532e-06


DD  step 92594999  vol min/aver 0.678  load imb.: force  4.3%  pme mesh/force 0.571
           Step           Time
       92595000   185190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31012e+03    2.37407e+04    1.64555e+04    1.38715e+03   -4.25466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35417e+03    1.41903e+05    4.72172e+05   -2.77460e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95632e+04   -2.87226e+06    5.65059e+05   -2.30720e+06    1.01879e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.08412e+02    4.55764e+01    4.21876e-06


DD  step 92599999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       92600000   185200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46634e+03    2.43342e+04    1.64545e+04    1.43600e+03   -4.14890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32595e+03    1.41159e+05    4.71917e+05   -2.77091e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93724e+04   -2.86785e+06    5.67197e+05   -2.30066e+06    1.01886e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10912e+02   -2.07859e+02    5.83077e+01    4.26686e-06


DD  step 92604999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       92605000   185210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61158e+03    2.41256e+04    1.64422e+04    1.42487e+03   -4.33178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33995e+03    1.41531e+05    4.71628e+05   -2.76987e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95433e+04   -2.86979e+06    5.66468e+05   -2.30333e+06    1.01893e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.07703e+02   -4.74820e+01    4.29112e-06


DD  step 92609999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       92610000   185220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68739e+03    2.39431e+04    1.64175e+04    1.38331e+03   -4.35553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30905e+03    1.41558e+05    4.77181e+05   -2.77351e+04   -3.53669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93195e+04   -2.87299e+06    5.65963e+05   -2.30702e+06    1.01899e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.08249e+02    7.53142e+01    4.19460e-06


DD  step 92614999  vol min/aver 0.697  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       92615000   185230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62312e+03    2.38213e+04    1.64653e+04    1.50583e+03   -4.20373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31490e+03    1.41660e+05    4.69331e+05   -2.76815e+04   -3.52488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95231e+04   -2.86852e+06    5.65844e+05   -2.30267e+06    1.01905e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.07446e+02   -9.05914e+01    4.41522e-06


DD  step 92619999  vol min/aver 0.695  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       92620000   185240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58854e+03    2.38330e+04    1.66368e+04    1.39019e+03   -4.18745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24434e+03    1.41345e+05    4.71385e+05   -2.77379e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92836e+04   -2.87337e+06    5.68462e+05   -2.30491e+06    1.01912e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11606e+02   -2.08290e+02   -1.49422e+01    4.17224e-06


DD  step 92624999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       92625000   185250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43950e+03    2.43630e+04    1.64884e+04    1.43541e+03   -4.20452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21321e+03    1.41145e+05    4.75383e+05   -2.77122e+04   -3.53604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92787e+04   -2.87421e+06    5.66452e+05   -2.30776e+06    1.01918e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.07906e+02    4.05600e+01    4.17883e-06


DD  step 92629999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       92630000   185260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52103e+03    2.41121e+04    1.66030e+04    1.43952e+03   -4.30515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29842e+03    1.41028e+05    4.71640e+05   -2.77311e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93472e+04   -2.87327e+06    5.64759e+05   -2.30851e+06    1.01925e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.08188e+02   -4.16813e+01    4.18188e-06


DD  step 92634999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       92635000   185270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65395e+03    2.41025e+04    1.64161e+04    1.34494e+03   -4.22661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17301e+03    1.40777e+05    4.69728e+05   -2.77422e+04   -3.52646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94078e+04   -2.87082e+06    5.64598e+05   -2.30622e+06    1.01932e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.08354e+02   -1.19017e+02    4.27234e-06


DD  step 92639999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       92640000   185280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37346e+03    2.38406e+04    1.64195e+04    1.43295e+03   -4.21821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38516e+03    1.41237e+05    4.73030e+05   -2.77109e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94744e+04   -2.87050e+06    5.69376e+05   -2.30112e+06    1.01937e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.07885e+02    4.61414e+01    4.28539e-06


DD  step 92644999  vol min/aver 0.721  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       92645000   185290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39146e+03    2.37131e+04    1.66379e+04    1.43352e+03   -4.27138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45695e+03    1.41374e+05    4.73579e+05   -2.77231e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95656e+04   -2.87086e+06    5.65199e+05   -2.30566e+06    1.01944e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.08068e+02    5.12727e+01    4.20345e-06


DD  step 92649999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       92650000   185300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58813e+03    2.39945e+04    1.67234e+04    1.51366e+03   -4.30531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20110e+03    1.40972e+05    4.72202e+05   -2.77076e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94199e+04   -2.87133e+06    5.66420e+05   -2.30491e+06    1.01951e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.07837e+02   -2.96666e+01    4.15867e-06


DD  step 92654999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       92655000   185310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44252e+03    2.37414e+04    1.62321e+04    1.40592e+03   -4.16085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27772e+03    1.41584e+05    4.72326e+05   -2.77109e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97146e+04   -2.87216e+06    5.66093e+05   -2.30606e+06    1.01958e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.07886e+02   -1.20570e+01    4.18912e-06


DD  step 92659999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       92660000   185320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58252e+03    2.40121e+04    1.65942e+04    1.47941e+03   -4.27858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17572e+03    1.40998e+05    4.71219e+05   -2.76633e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93549e+04   -2.87155e+06    5.66320e+05   -2.30524e+06    1.01965e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.07173e+02   -8.19550e+01    4.33141e-06


DD  step 92664999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       92665000   185330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25375e+03    2.40465e+04    1.64272e+04    1.46067e+03   -4.30287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35039e+03    1.41326e+05    4.71058e+05   -2.76973e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93023e+04   -2.87106e+06    5.64128e+05   -2.30693e+06    1.01972e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09230e+02   -2.07681e+02   -6.07999e+01    4.16154e-06


DD  step 92669999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       92670000   185340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62396e+03    2.41557e+04    1.65217e+04    1.39855e+03   -4.20147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17821e+03    1.41557e+05    4.78934e+05   -2.76888e+04   -3.53686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96794e+04   -2.87070e+06    5.66354e+05   -2.30435e+06    1.01978e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10450e+02   -2.07555e+02    9.92361e+01    4.36541e-06


DD  step 92674999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       92675000   185350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56033e+03    2.40080e+04    1.66507e+04    1.30599e+03   -4.31780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17838e+03    1.41122e+05    4.73373e+05   -2.77088e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94447e+04   -2.86900e+06    5.66295e+05   -2.30271e+06    1.01985e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.07854e+02   -2.37372e+00    4.29162e-06


DD  step 92679999  vol min/aver 0.700  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       92680000   185360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56355e+03    2.36613e+04    1.63511e+04    1.45641e+03   -4.31166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33303e+03    1.41300e+05    4.72119e+05   -2.77265e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94012e+04   -2.87289e+06    5.64854e+05   -2.30803e+06    1.01991e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.08120e+02   -2.04739e+00    4.26798e-06


DD  step 92684999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       92685000   185370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38507e+03    2.36456e+04    1.64838e+04    1.43540e+03   -4.32240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27432e+03    1.41709e+05    4.72844e+05   -2.77375e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87189e+06    5.63636e+05   -2.30826e+06    1.01998e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08960e+02   -2.08285e+02    1.24763e+01    4.25975e-06


DD  step 92689999  vol min/aver 0.690  load imb.: force  1.9%  pme mesh/force 0.551
           Step           Time
       92690000   185380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53602e+03    2.39730e+04    1.65714e+04    1.45992e+03   -4.25868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27259e+03    1.41253e+05    4.73510e+05   -2.77044e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94493e+04   -2.86996e+06    5.66866e+05   -2.30309e+06    1.02004e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10730e+02   -2.07788e+02    4.52476e+01    4.25652e-06


DD  step 92694999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       92695000   185390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70396e+03    2.37962e+04    1.63851e+04    1.32992e+03   -4.15518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31720e+03    1.41676e+05    4.72141e+05   -2.77428e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94169e+04   -2.87005e+06    5.67256e+05   -2.30280e+06    1.02011e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10944e+02   -2.08363e+02   -8.18333e+00    4.14664e-06


DD  step 92699999  vol min/aver 0.688  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       92700000   185400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44354e+03    2.39192e+04    1.65675e+04    1.23847e+03   -4.29454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14396e+03    1.41162e+05    4.75320e+05   -2.77345e+04   -3.53553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94629e+04   -2.87430e+06    5.64625e+05   -2.30967e+06    1.02017e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.08240e+02    4.24089e+01    4.31354e-06


DD  step 92704999  vol min/aver 0.684  load imb.: force  4.0%  pme mesh/force 0.574
           Step           Time
       92705000   185410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57531e+03    2.36410e+04    1.64170e+04    1.34677e+03   -4.20246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39343e+03    1.41316e+05    4.74239e+05   -2.76944e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95415e+04   -2.87191e+06    5.64459e+05   -2.30745e+06    1.02024e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.07638e+02    2.86371e+01    4.39104e-06


DD  step 92709999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       92710000   185420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64675e+03    2.40658e+04    1.63629e+04    1.34999e+03   -4.24195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22406e+03    1.41279e+05    4.71434e+05   -2.76688e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93735e+04   -2.86870e+06    5.68197e+05   -2.30050e+06    1.02031e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11460e+02   -2.07255e+02   -4.57646e+01    4.32011e-06

Writing checkpoint, step 92713550 at Thu Sep 14 21:46:54 2023



DD  step 92714999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       92715000   185430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50162e+03    2.45609e+04    1.67425e+04    1.37355e+03   -4.26781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22788e+03    1.41262e+05    4.74187e+05   -2.77258e+04   -3.53194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93685e+04   -2.87071e+06    5.65409e+05   -2.30530e+06    1.02038e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.08109e+02    4.21506e+01    4.22315e-06


DD  step 92719999  vol min/aver 0.680  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       92720000   185440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42860e+03    2.36134e+04    1.68375e+04    1.44968e+03   -4.37833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28231e+03    1.41318e+05    4.68530e+05   -2.77460e+04   -3.52666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96197e+04   -2.87170e+06    5.65406e+05   -2.30630e+06    1.02044e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.08412e+02   -1.13820e+02    4.34691e-06


DD  step 92724999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       92725000   185450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47228e+03    2.45042e+04    1.65685e+04    1.50444e+03   -4.38498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21122e+03    1.40860e+05    4.69068e+05   -2.77456e+04   -3.52473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.86913e+06    5.69232e+05   -2.29990e+06    1.02051e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12028e+02   -2.08406e+02   -1.63661e+01    4.25406e-06


DD  step 92729999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       92730000   185460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47021e+03    2.42115e+04    1.65579e+04    1.43039e+03   -4.30760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46436e+03    1.41787e+05    4.74219e+05   -2.77341e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94902e+04   -2.86963e+06    5.66851e+05   -2.30278e+06    1.02057e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.08233e+02    1.24219e+02    4.28871e-06


DD  step 92734999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       92735000   185470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61912e+03    2.42217e+04    1.63512e+04    1.44990e+03   -4.29451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15144e+03    1.40805e+05    4.72195e+05   -2.76562e+04   -3.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96791e+04   -2.86680e+06    5.63966e+05   -2.30283e+06    1.02065e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09141e+02   -2.07067e+02    8.01353e+00    4.30190e-06


DD  step 92739999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       92740000   185480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59011e+03    2.39880e+04    1.64588e+04    1.44109e+03   -4.28806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43829e+03    1.41524e+05    4.72994e+05   -2.76817e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94978e+04   -2.86851e+06    5.65706e+05   -2.30280e+06    1.02072e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.07447e+02    5.38054e+01    4.35019e-06


DD  step 92744999  vol min/aver 0.699  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       92745000   185490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34689e+03    2.40120e+04    1.66301e+04    1.41542e+03   -4.30260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32749e+03    1.41636e+05    4.72871e+05   -2.76871e+04   -3.53273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95165e+04   -2.87297e+06    5.67333e+05   -2.30564e+06    1.02078e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10987e+02   -2.07529e+02   -7.37910e+00    4.22106e-06


DD  step 92749999  vol min/aver 0.675  load imb.: force  1.7%  pme mesh/force 0.570
           Step           Time
       92750000   185500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53980e+03    2.37028e+04    1.65953e+04    1.37354e+03   -4.13490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33418e+03    1.41276e+05    4.74202e+05   -2.76682e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94151e+04   -2.87143e+06    5.64264e+05   -2.30716e+06    1.02084e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09304e+02   -2.07247e+02    2.32233e+01    4.27327e-06


DD  step 92754999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       92755000   185510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96340e+03    2.37547e+04    1.64580e+04    1.42915e+03   -4.32670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39069e+03    1.41996e+05    4.72045e+05   -2.77234e+04   -3.53131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94154e+04   -2.87291e+06    5.63983e+05   -2.30893e+06    1.02091e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09150e+02   -2.08073e+02    1.16481e+01    4.38891e-06


DD  step 92759999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       92760000   185520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59761e+03    2.40940e+04    1.64420e+04    1.48126e+03   -4.32826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11023e+03    1.41160e+05    4.74232e+05   -2.77307e+04   -3.53489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95849e+04   -2.87425e+06    5.64663e+05   -2.30959e+06    1.02098e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.08183e+02   -2.81608e+01    4.27352e-06


DD  step 92764999  vol min/aver 0.694  load imb.: force  1.8%  pme mesh/force 0.563
           Step           Time
       92765000   185530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32197e+03    2.40191e+04    1.64954e+04    1.49607e+03   -4.41775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29068e+03    1.41585e+05    4.71583e+05   -2.77436e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92756e+04   -2.87223e+06    5.65986e+05   -2.30624e+06    1.02104e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.08376e+02   -4.81383e+01    4.07296e-06


DD  step 92769999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       92770000   185540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63695e+03    2.35996e+04    1.65014e+04    1.46378e+03   -4.22125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24791e+03    1.41860e+05    4.69078e+05   -2.76784e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92377e+04   -2.87149e+06    5.66949e+05   -2.30454e+06    1.02111e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.07399e+02   -1.11517e+02    4.27444e-06


DD  step 92774999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       92775000   185550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61961e+03    2.42235e+04    1.67235e+04    1.50814e+03   -4.37033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20668e+03    1.41473e+05    4.71478e+05   -2.77357e+04   -3.53344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95442e+04   -2.87476e+06    5.66390e+05   -2.30838e+06    1.02118e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.08257e+02   -4.58649e+01    4.18658e-06


DD  step 92779999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       92780000   185560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57483e+03    2.40235e+04    1.63274e+04    1.39894e+03   -4.47599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29256e+03    1.42148e+05    4.75690e+05   -2.77358e+04   -3.53423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94641e+04   -2.87152e+06    5.65088e+05   -2.30644e+06    1.02124e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.08259e+02    5.62071e+01    4.22401e-06


DD  step 92784999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       92785000   185570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59000e+03    2.41897e+04    1.64616e+04    1.45279e+03   -4.39861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24150e+03    1.41760e+05    4.70089e+05   -2.76649e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94307e+04   -2.87015e+06    5.65390e+05   -2.30476e+06    1.02131e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.07197e+02   -1.03438e+02    4.16054e-06


DD  step 92789999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       92790000   185580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64356e+03    2.44089e+04    1.63993e+04    1.50949e+03   -4.28974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07541e+03    1.41530e+05    4.75941e+05   -2.77279e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95125e+04   -2.86866e+06    5.62751e+05   -2.30591e+06    1.02138e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08475e+02   -2.08141e+02    7.75603e+01    4.39218e-06


DD  step 92794999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       92795000   185590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70590e+03    2.40053e+04    1.64438e+04    1.49775e+03   -4.27869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25608e+03    1.41583e+05    4.72580e+05   -2.77260e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95587e+04   -2.87270e+06    5.67774e+05   -2.30493e+06    1.02144e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11228e+02   -2.08112e+02   -2.79172e+01    4.33870e-06


DD  step 92799999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       92800000   185600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36378e+03    2.39314e+04    1.64049e+04    1.41470e+03   -4.31235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31471e+03    1.41599e+05    4.75151e+05   -2.77476e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93685e+04   -2.87053e+06    5.63793e+05   -2.30673e+06    1.02151e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.08436e+02    7.21189e+01    4.29566e-06


DD  step 92804999  vol min/aver 0.691  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       92805000   185610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62198e+03    2.39102e+04    1.66023e+04    1.35066e+03   -4.22514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29282e+03    1.41557e+05    4.70988e+05   -2.77266e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94432e+04   -2.87265e+06    5.67000e+05   -2.30565e+06    1.02158e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10804e+02   -2.08120e+02   -7.46842e+01    4.31158e-06


DD  step 92809999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       92810000   185620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33939e+03    2.36559e+04    1.64912e+04    1.40259e+03   -4.16837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28123e+03    1.41987e+05    4.73569e+05   -2.77095e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95691e+04   -2.87275e+06    5.65104e+05   -2.30765e+06    1.02164e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.07865e+02    2.68563e+01    4.37766e-06


DD  step 92814999  vol min/aver 0.690  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       92815000   185630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36681e+03    2.37032e+04    1.65695e+04    1.33666e+03   -4.19987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22181e+03    1.41452e+05    4.71999e+05   -2.77142e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94454e+04   -2.87094e+06    5.62971e+05   -2.30796e+06    1.02171e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08595e+02   -2.07935e+02   -2.19858e+01    4.27820e-06


DD  step 92819999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       92820000   185640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76486e+03    2.42133e+04    1.64980e+04    1.37432e+03   -4.35531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10860e+03    1.41558e+05    4.71432e+05   -2.77025e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94599e+04   -2.86863e+06    5.67711e+05   -2.30092e+06    1.02177e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11194e+02   -2.07760e+02   -7.39904e+01    4.28871e-06


DD  step 92824999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       92825000   185650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35450e+03    2.40690e+04    1.64180e+04    1.43018e+03   -4.32270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10559e+03    1.41770e+05    4.71041e+05   -2.76593e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92789e+04   -2.87073e+06    5.64573e+05   -2.30616e+06    1.02184e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.07113e+02   -5.55643e+01    4.48667e-06


DD  step 92829999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       92830000   185660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46376e+03    2.41447e+04    1.65711e+04    1.41668e+03   -4.26601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10189e+03    1.41638e+05    4.72056e+05   -2.77205e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94399e+04   -2.86988e+06    5.64250e+05   -2.30563e+06    1.02191e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09296e+02   -2.08029e+02   -4.30281e+01    4.16096e-06


DD  step 92834999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       92835000   185670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71755e+03    2.41731e+04    1.65700e+04    1.45311e+03   -4.32108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23675e+03    1.41546e+05    4.72897e+05   -2.77043e+04   -3.52969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97554e+04   -2.86937e+06    5.64505e+05   -2.30486e+06    1.02198e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.07786e+02    2.33665e+01    4.29996e-06


DD  step 92839999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       92840000   185680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32765e+03    2.40282e+04    1.63873e+04    1.44122e+03   -4.21563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36347e+03    1.41899e+05    4.70907e+05   -2.77416e+04   -3.52616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94617e+04   -2.86830e+06    5.66861e+05   -2.30144e+06    1.02204e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.08346e+02    1.86457e+01    4.34167e-06

Writing checkpoint, step 92843700 at Thu Sep 14 22:01:54 2023



DD  step 92844999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       92845000   185690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18731e+03    2.37330e+04    1.66863e+04    1.38017e+03   -4.23943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27430e+03    1.41850e+05    4.73426e+05   -2.77420e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93093e+04   -2.87302e+06    5.63347e+05   -2.30968e+06    1.02211e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08802e+02   -2.08351e+02    2.73095e+01    4.18053e-06


DD  step 92849999  vol min/aver 0.697  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       92850000   185700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46704e+03    2.36430e+04    1.66045e+04    1.37337e+03   -4.21917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26128e+03    1.41383e+05    4.73575e+05   -2.76731e+04   -3.53240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95017e+04   -2.87248e+06    5.64653e+05   -2.30783e+06    1.02217e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.07319e+02   -4.50750e+01    4.32377e-06


DD  step 92854999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       92855000   185710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90349e+03    2.40345e+04    1.64748e+04    1.39773e+03   -4.30939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25107e+03    1.41482e+05    4.72657e+05   -2.76891e+04   -3.52935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95400e+04   -2.86960e+06    5.64364e+05   -2.30524e+06    1.02224e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.07559e+02   -1.37563e+01    4.22380e-06


DD  step 92859999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       92860000   185720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46148e+03    2.34986e+04    1.65272e+04    1.49097e+03   -4.16295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29096e+03    1.42065e+05    4.74306e+05   -2.76897e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94571e+04   -2.87206e+06    5.64806e+05   -2.30726e+06    1.02231e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.07568e+02    1.52881e+01    4.34609e-06


DD  step 92864999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       92865000   185730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67927e+03    2.38228e+04    1.62472e+04    1.40340e+03   -4.31297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28611e+03    1.42146e+05    4.71161e+05   -2.77358e+04   -3.52804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94600e+04   -2.86988e+06    5.65779e+05   -2.30410e+06    1.02237e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.08259e+02   -1.77346e+01    4.20567e-06


DD  step 92869999  vol min/aver 0.672  load imb.: force  1.8%  pme mesh/force 0.555
           Step           Time
       92870000   185740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41214e+03    2.39753e+04    1.65615e+04    1.41674e+03   -4.38360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20849e+03    1.41500e+05    4.73200e+05   -2.76892e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94639e+04   -2.87084e+06    5.64764e+05   -2.30607e+06    1.02244e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.07560e+02   -3.22538e+01    4.20395e-06


DD  step 92874999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       92875000   185750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46793e+03    2.36354e+04    1.65619e+04    1.32189e+03   -4.31981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31412e+03    1.41813e+05    4.71841e+05   -2.76512e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94602e+04   -2.87049e+06    5.64537e+05   -2.30595e+06    1.02250e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.06991e+02   -3.24558e+01    4.28585e-06


DD  step 92879999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       92880000   185760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43656e+03    2.39529e+04    1.67197e+04    1.43528e+03   -4.36660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16749e+03    1.41251e+05    4.70164e+05   -2.77184e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93819e+04   -2.87012e+06    5.66755e+05   -2.30336e+06    1.02257e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10670e+02   -2.07998e+02    7.39594e-01    4.42810e-06


DD  step 92884999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       92885000   185770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79033e+03    2.41681e+04    1.66018e+04    1.41729e+03   -4.28306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29750e+03    1.41383e+05    4.72453e+05   -2.77000e+04   -3.52608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95477e+04   -2.86640e+06    5.63569e+05   -2.30283e+06    1.02264e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08923e+02   -2.07722e+02    2.07688e+01    4.26891e-06


DD  step 92889999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       92890000   185780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50326e+03    2.36254e+04    1.65099e+04    1.43176e+03   -4.37509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44088e+03    1.42010e+05    4.71465e+05   -2.77028e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96000e+04   -2.86907e+06    5.67270e+05   -2.30180e+06    1.02270e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.07764e+02    1.80803e+01    4.36693e-06


DD  step 92894999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       92895000   185790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34025e+03    2.40634e+04    1.65908e+04    1.39082e+03   -4.33003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23042e+03    1.41609e+05    4.74933e+05   -2.76797e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92153e+04   -2.87263e+06    5.65415e+05   -2.30721e+06    1.02277e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.07418e+02    1.13886e+01    4.27529e-06


DD  step 92899999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       92900000   185800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68911e+03    2.36760e+04    1.65485e+04    1.34794e+03   -4.22167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24053e+03    1.42007e+05    4.72073e+05   -2.77030e+04   -3.52743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95972e+04   -2.86817e+06    5.64986e+05   -2.30319e+06    1.02284e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.07768e+02   -6.71648e+00    4.29785e-06


DD  step 92904999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       92905000   185810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16418e+03    2.37774e+04    1.66026e+04    1.40722e+03   -4.31183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23988e+03    1.41628e+05    4.74514e+05   -2.76748e+04   -3.53347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94175e+04   -2.87271e+06    5.63763e+05   -2.30894e+06    1.02290e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09029e+02   -2.07346e+02    4.88074e+01    4.34407e-06


DD  step 92909999  vol min/aver 0.681  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       92910000   185820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35544e+03    2.40742e+04    1.68292e+04    1.55615e+03   -4.30935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26211e+03    1.41875e+05    4.70466e+05   -2.77096e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96016e+04   -2.86894e+06    5.65837e+05   -2.30310e+06    1.02297e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.07865e+02   -2.16213e+01    4.34893e-06


DD  step 92914999  vol min/aver 0.655  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       92915000   185830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47369e+03    2.41530e+04    1.66038e+04    1.38131e+03   -4.21548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27786e+03    1.41130e+05    4.74193e+05   -2.76682e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94966e+04   -2.86931e+06    5.63754e+05   -2.30555e+06    1.02303e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09025e+02   -2.07247e+02    6.50127e+01    4.17488e-06


DD  step 92919999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       92920000   185840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29569e+03    2.40103e+04    1.66503e+04    1.28107e+03   -4.21171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43983e+03    1.41397e+05    4.72605e+05   -2.77037e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95882e+04   -2.87038e+06    5.65544e+05   -2.30484e+06    1.02310e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.07777e+02    3.68266e+01    4.25672e-06


DD  step 92924999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       92925000   185850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55599e+03    2.37700e+04    1.65166e+04    1.36457e+03   -4.28950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23335e+03    1.41705e+05    4.72949e+05   -2.76889e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96241e+04   -2.87059e+06    5.65648e+05   -2.30494e+06    1.02316e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.07557e+02   -2.51912e+01    4.19106e-06


DD  step 92929999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       92930000   185860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50562e+03    2.37633e+04    1.65904e+04    1.40605e+03   -4.33755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32612e+03    1.41408e+05    4.75052e+05   -2.76863e+04   -3.53271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95530e+04   -2.87113e+06    5.65193e+05   -2.30594e+06    1.02323e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.07517e+02    8.49222e+01    4.26598e-06


DD  step 92934999  vol min/aver 0.676  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       92935000   185870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33152e+03    2.40197e+04    1.66890e+04    1.37235e+03   -4.27761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27239e+03    1.41817e+05    4.74467e+05   -2.76799e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92771e+04   -2.87056e+06    5.64791e+05   -2.30576e+06    1.02330e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.07421e+02    3.96231e+01    4.32358e-06


DD  step 92939999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       92940000   185880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48535e+03    2.40714e+04    1.64637e+04    1.46272e+03   -4.33736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31353e+03    1.41521e+05    4.72794e+05   -2.76977e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95477e+04   -2.86786e+06    5.67765e+05   -2.30009e+06    1.02337e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11223e+02   -2.07688e+02    2.10576e+01    4.33121e-06


DD  step 92944999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       92945000   185890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43386e+03    2.37463e+04    1.62686e+04    1.38052e+03   -4.21177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28024e+03    1.41420e+05    4.70730e+05   -2.77329e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95047e+04   -2.87226e+06    5.67092e+05   -2.30517e+06    1.02343e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.08215e+02   -2.97857e+01    4.28954e-06


DD  step 92949999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       92950000   185900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42400e+03    2.39267e+04    1.66732e+04    1.28394e+03   -4.26896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28995e+03    1.41325e+05    4.73243e+05   -2.77581e+04   -3.53235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94466e+04   -2.87276e+06    5.66745e+05   -2.30602e+06    1.02350e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.08593e+02    1.62652e+01    4.32248e-06


DD  step 92954999  vol min/aver 0.711  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       92955000   185910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59157e+03    2.40849e+04    1.65741e+04    1.40116e+03   -4.26375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28331e+03    1.41371e+05    4.67326e+05   -2.76667e+04   -3.52100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94484e+04   -2.86685e+06    5.64374e+05   -2.30248e+06    1.02357e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.07224e+02   -1.50275e+02    4.18609e-06


DD  step 92959999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       92960000   185920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44751e+03    2.40023e+04    1.66861e+04    1.42818e+03   -4.13753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21203e+03    1.40870e+05    4.73867e+05   -2.77315e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94642e+04   -2.87185e+06    5.65797e+05   -2.30605e+06    1.02363e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.08195e+02    2.20237e+01    4.41173e-06


DD  step 92964999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       92965000   185930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38372e+03    2.39198e+04    1.65811e+04    1.31017e+03   -4.07278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24897e+03    1.41196e+05    4.75271e+05   -2.76784e+04   -3.53458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96249e+04   -2.87279e+06    5.67992e+05   -2.30480e+06    1.02369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11348e+02   -2.07399e+02    7.96171e+01    4.17816e-06


DD  step 92969999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       92970000   185940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61183e+03    2.36676e+04    1.65692e+04    1.51673e+03   -4.16327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17016e+03    1.41135e+05    4.74547e+05   -2.76465e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.87088e+06    5.65552e+05   -2.30533e+06    1.02376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.06921e+02   -5.64533e+01    4.21174e-06

Writing checkpoint, step 92973850 at Thu Sep 14 22:16:54 2023



DD  step 92974999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       92975000   185950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44211e+03    2.36710e+04    1.63284e+04    1.38712e+03   -4.27358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16774e+03    1.41291e+05    4.69531e+05   -2.76992e+04   -3.52551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93785e+04   -2.87029e+06    5.67645e+05   -2.30264e+06    1.02382e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11157e+02   -2.07710e+02   -9.74560e+01    4.23812e-06


DD  step 92979999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       92980000   185960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57665e+03    2.38095e+04    1.64799e+04    1.40571e+03   -4.31516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10752e+03    1.41522e+05    4.72542e+05   -2.77353e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95787e+04   -2.86950e+06    5.66505e+05   -2.30300e+06    1.02390e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.08251e+02   -4.53661e+00    4.41164e-06


DD  step 92984999  vol min/aver 0.703  load imb.: force  1.8%  pme mesh/force 0.560
           Step           Time
       92985000   185970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72864e+03    2.40660e+04    1.64581e+04    1.44919e+03   -4.16895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31378e+03    1.41141e+05    4.67790e+05   -2.77082e+04   -3.52431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93831e+04   -2.86986e+06    5.67204e+05   -2.30265e+06    1.02396e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10916e+02   -2.07845e+02   -9.16188e+01    4.30102e-06


DD  step 92989999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       92990000   185980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62377e+03    2.43183e+04    1.66499e+04    1.48531e+03   -4.26649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32589e+03    1.40845e+05    4.72429e+05   -2.77436e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96002e+04   -2.86952e+06    5.68146e+05   -2.30137e+06    1.02403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11432e+02   -2.08376e+02    2.29958e+01    4.42304e-06


DD  step 92994999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       92995000   185990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42419e+03    2.35989e+04    1.66684e+04    1.46898e+03   -4.29653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41554e+03    1.40712e+05    4.69050e+05   -2.76913e+04   -3.52547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92292e+04   -2.87089e+06    5.65360e+05   -2.30553e+06    1.02409e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.07593e+02   -9.94617e+01    4.40754e-06


DD  step 92999999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       93000000   186000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32741e+03    2.38982e+04    1.65458e+04    1.44650e+03   -4.28956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.53934e+03    1.40692e+05    4.72410e+05   -2.76671e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96029e+04   -2.86744e+06    5.63972e+05   -2.30347e+06    1.02416e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09144e+02   -2.07230e+02    9.98105e+00    4.38581e-06


DD  step 93004999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       93005000   186010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28273e+03    2.35883e+04    1.67506e+04    1.47022e+03   -4.33563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22983e+03    1.40953e+05    4.72691e+05   -2.77394e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92800e+04   -2.87388e+06    5.66882e+05   -2.30700e+06    1.02422e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.08314e+02   -2.29540e+01    4.24258e-06


DD  step 93009999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       93010000   186020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41876e+03    2.32902e+04    1.65145e+04    1.38071e+03   -4.18407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25328e+03    1.41169e+05    4.70768e+05   -2.77257e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94048e+04   -2.87116e+06    5.65029e+05   -2.30613e+06    1.02429e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.08108e+02   -5.47507e+01    4.32045e-06


DD  step 93014999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       93015000   186030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40310e+03    2.38768e+04    1.64511e+04    1.48562e+03   -4.10303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31104e+03    1.41644e+05    4.73238e+05   -2.77036e+04   -3.52775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94236e+04   -2.86772e+06    5.65421e+05   -2.30230e+06    1.02436e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.07777e+02    5.86895e+01    4.43283e-06


DD  step 93019999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       93020000   186040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36728e+03    2.45758e+04    1.65656e+04    1.37616e+03   -4.30064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34823e+03    1.41105e+05    4.73816e+05   -2.76921e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95587e+04   -2.86782e+06    5.65837e+05   -2.30198e+06    1.02443e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.07604e+02    8.70062e+01    4.39366e-06


DD  step 93024999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       93025000   186050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71721e+03    2.36697e+04    1.65074e+04    1.38649e+03   -4.19270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03019e+03    1.41388e+05    4.71863e+05   -2.77564e+04   -3.52959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93179e+04   -2.87166e+06    5.63499e+05   -2.30816e+06    1.02449e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08885e+02   -2.08568e+02   -3.79320e+01    4.31798e-06


DD  step 93029999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       93030000   186060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44752e+03    2.35422e+04    1.65319e+04    1.49325e+03   -4.14178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27340e+03    1.40854e+05    4.72304e+05   -2.76979e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94664e+04   -2.87113e+06    5.64189e+05   -2.30694e+06    1.02456e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.07691e+02   -7.54110e+01    4.42428e-06


DD  step 93034999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       93035000   186070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38977e+03    2.37523e+04    1.66815e+04    1.38152e+03   -4.34941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15556e+03    1.40971e+05    4.73890e+05   -2.76685e+04   -3.53349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92735e+04   -2.87402e+06    5.64397e+05   -2.30962e+06    1.02463e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09377e+02   -2.07251e+02   -2.71221e+01    4.45762e-06


DD  step 93039999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       93040000   186080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47297e+03    2.36704e+04    1.67153e+04    1.43760e+03   -4.36065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41239e+03    1.41242e+05    4.71169e+05   -2.77256e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95462e+04   -2.86907e+06    5.64777e+05   -2.30429e+06    1.02469e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.08106e+02    1.30233e+01    4.31578e-06


DD  step 93044999  vol min/aver 0.678  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       93045000   186090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51450e+03    2.39557e+04    1.62752e+04    1.44626e+03   -4.08453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31011e+03    1.40732e+05    4.73677e+05   -2.77597e+04   -3.53418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94047e+04   -2.87471e+06    5.64347e+05   -2.31036e+06    1.02476e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09350e+02   -2.08618e+02    2.06604e+01    4.34732e-06


DD  step 93049999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       93050000   186100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58221e+03    2.39858e+04    1.63646e+04    1.51414e+03   -4.31639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18646e+03    1.41048e+05    4.72809e+05   -2.77217e+04   -3.53159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93193e+04   -2.87282e+06    5.65736e+05   -2.30708e+06    1.02483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.08047e+02   -2.04677e+01    4.35688e-06


DD  step 93054999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       93055000   186110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28669e+03    2.41215e+04    1.66370e+04    1.43157e+03   -4.30593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31908e+03    1.41066e+05    4.70564e+05   -2.77517e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95248e+04   -2.87093e+06    5.66697e+05   -2.30424e+06    1.02489e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.08497e+02    1.33925e+01    4.48788e-06


DD  step 93059999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       93060000   186120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64195e+03    2.39599e+04    1.64871e+04    1.39383e+03   -4.17654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29250e+03    1.41251e+05    4.73615e+05   -2.77053e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94200e+04   -2.86981e+06    5.64954e+05   -2.30486e+06    1.02497e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09682e+02   -2.07802e+02    1.91509e+01    4.31908e-06


DD  step 93064999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       93065000   186130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55668e+03    2.45053e+04    1.63848e+04    1.35236e+03   -4.21923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23309e+03    1.40605e+05    4.70833e+05   -2.77509e+04   -3.52453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96789e+04   -2.86735e+06    5.66758e+05   -2.30059e+06    1.02503e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.08486e+02    1.00257e+01    4.27863e-06


DD  step 93069999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       93070000   186140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52258e+03    2.41335e+04    1.64646e+04    1.42212e+03   -4.27264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08593e+03    1.40813e+05    4.74102e+05   -2.77251e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96636e+04   -2.87187e+06    5.66854e+05   -2.30501e+06    1.02509e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.08099e+02    3.93498e+01    4.27569e-06


DD  step 93074999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       93075000   186150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66197e+03    2.36364e+04    1.64659e+04    1.52364e+03   -4.17067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24418e+03    1.40789e+05    4.71574e+05   -2.76570e+04   -3.52720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93320e+04   -2.86980e+06    5.65416e+05   -2.30438e+06    1.02516e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.07079e+02   -4.12876e+01    4.35123e-06


DD  step 93079999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       93080000   186160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35149e+03    2.40148e+04    1.66094e+04    1.36418e+03   -4.27441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18783e+03    1.41608e+05    4.72876e+05   -2.77329e+04   -3.53459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95242e+04   -2.87506e+06    5.64185e+05   -2.31087e+06    1.02523e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09261e+02   -2.08216e+02   -2.25851e+01    4.19366e-06


DD  step 93084999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       93085000   186170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63874e+03    2.39265e+04    1.63336e+04    1.46570e+03   -4.26138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24471e+03    1.40519e+05    4.70374e+05   -2.77283e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91712e+04   -2.87051e+06    5.64748e+05   -2.30576e+06    1.02530e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.08147e+02   -3.19881e+01    4.37922e-06


DD  step 93089999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       93090000   186180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58580e+03    2.37858e+04    1.65520e+04    1.42709e+03   -4.18671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11465e+03    1.41404e+05    4.77087e+05   -2.77568e+04   -3.53764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94069e+04   -2.87422e+06    5.65882e+05   -2.30834e+06    1.02537e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.08574e+02    7.22611e+01    4.22630e-06


DD  step 93094999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       93095000   186190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91465e+03    2.38363e+04    1.67047e+04    1.51202e+03   -4.15427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17558e+03    1.40671e+05    4.71933e+05   -2.77166e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92982e+04   -2.86993e+06    5.67107e+05   -2.30282e+06    1.02543e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10863e+02   -2.07971e+02   -3.73552e+01    4.33808e-06


DD  step 93099999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       93100000   186200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60579e+03    2.42041e+04    1.65912e+04    1.38712e+03   -4.31870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38901e+03    1.41011e+05    4.74028e+05   -2.76935e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95333e+04   -2.86803e+06    5.65504e+05   -2.30253e+06    1.02550e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.07625e+02    5.85235e+01    4.28958e-06

Writing checkpoint, step 93104150 at Thu Sep 14 22:31:54 2023



DD  step 93104999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       93105000   186210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31782e+03    2.41342e+04    1.67051e+04    1.40165e+03   -4.04910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19851e+03    1.41309e+05    4.73234e+05   -2.77649e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97061e+04   -2.87108e+06    5.66727e+05   -2.30436e+06    1.02556e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.08695e+02    2.01361e+01    4.32448e-06


DD  step 93109999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       93110000   186220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44198e+03    2.37394e+04    1.65587e+04    1.43150e+03   -4.18466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37924e+03    1.41313e+05    4.75246e+05   -2.77222e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95819e+04   -2.87149e+06    5.65548e+05   -2.30594e+06    1.02563e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.08055e+02    7.94985e+01    4.30243e-06


DD  step 93114999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       93115000   186230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73590e+03    2.39619e+04    1.68875e+04    1.42949e+03   -4.27526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15009e+03    1.41165e+05    4.67104e+05   -2.77599e+04   -3.52056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92093e+04   -2.86695e+06    5.64874e+05   -2.30208e+06    1.02569e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.08620e+02   -1.00938e+02    4.46322e-06


DD  step 93119999  vol min/aver 0.711  load imb.: force  4.3%  pme mesh/force 0.584
           Step           Time
       93120000   186240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41170e+03    2.35764e+04    1.63308e+04    1.38904e+03   -4.24486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37439e+03    1.41806e+05    4.69539e+05   -2.77301e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92845e+04   -2.87232e+06    5.64060e+05   -2.30826e+06    1.02576e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09192e+02   -2.08173e+02   -2.48456e+01    4.44699e-06


DD  step 93124999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       93125000   186250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62671e+03    2.44578e+04    1.65040e+04    1.34522e+03   -4.19791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20756e+03    1.40893e+05    4.67084e+05   -2.77126e+04   -3.52302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95009e+04   -2.86931e+06    5.65965e+05   -2.30335e+06    1.02583e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.07911e+02   -1.19296e+02    4.33715e-06


DD  step 93129999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       93130000   186260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50543e+03    2.40288e+04    1.65807e+04    1.35452e+03   -4.16471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36458e+03    1.41225e+05    4.74050e+05   -2.77567e+04   -3.53431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95251e+04   -2.87360e+06    5.67973e+05   -2.30562e+06    1.02590e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11337e+02   -2.08573e+02    7.43871e+01    4.40420e-06


DD  step 93134999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       93135000   186270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50292e+03    2.39751e+04    1.64145e+04    1.35735e+03   -4.19211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24532e+03    1.41293e+05    4.72245e+05   -2.76658e+04   -3.52684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95056e+04   -2.86816e+06    5.65535e+05   -2.30262e+06    1.02597e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.07211e+02   -2.51446e+01    4.24155e-06


DD  step 93139999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       93140000   186280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32527e+03    2.36734e+04    1.65377e+04    1.50601e+03   -4.20379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24189e+03    1.41224e+05    4.75568e+05   -2.77097e+04   -3.53598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93895e+04   -2.87443e+06    5.65022e+05   -2.30940e+06    1.02603e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.07868e+02    4.02866e+01    4.30339e-06


DD  step 93144999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       93145000   186290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52300e+03    2.37511e+04    1.66399e+04    1.46193e+03   -4.13545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18096e+03    1.41030e+05    4.68974e+05   -2.76963e+04   -3.52489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93831e+04   -2.86978e+06    5.65248e+05   -2.30453e+06    1.02610e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.07667e+02   -1.09783e+02    4.27267e-06


DD  step 93149999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       93150000   186300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37960e+03    2.39995e+04    1.63670e+04    1.37707e+03   -4.25328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45220e+03    1.41251e+05    4.75172e+05   -2.77340e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95618e+04   -2.86968e+06    5.64743e+05   -2.30494e+06    1.02617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.08232e+02    1.35881e+02    4.33262e-06


DD  step 93154999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       93155000   186310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50630e+03    2.37657e+04    1.66478e+04    1.50649e+03   -4.25290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30667e+03    1.40949e+05    4.71016e+05   -2.77447e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93604e+04   -2.87106e+06    5.66101e+05   -2.30496e+06    1.02623e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.08393e+02   -1.82744e+00    4.35514e-06


DD  step 93159999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       93160000   186320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24212e+03    2.42138e+04    1.65280e+04    1.45985e+03   -4.29696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34792e+03    1.40783e+05    4.76836e+05   -2.77536e+04   -3.53749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94393e+04   -2.87469e+06    5.66531e+05   -2.30816e+06    1.02630e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.08526e+02    1.41903e+02    4.17151e-06


DD  step 93164999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       93165000   186330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61829e+03    2.37916e+04    1.65887e+04    1.47588e+03   -4.07791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14975e+03    1.41124e+05    4.76297e+05   -2.77470e+04   -3.53588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93528e+04   -2.87331e+06    5.66339e+05   -2.30697e+06    1.02637e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.08427e+02    6.92640e+01    4.31183e-06


DD  step 93169999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       93170000   186340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67029e+03    2.39834e+04    1.65075e+04    1.41040e+03   -4.28118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19480e+03    1.41312e+05    4.72016e+05   -2.77034e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93671e+04   -2.87138e+06    5.66454e+05   -2.30493e+06    1.02644e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.07773e+02   -5.22334e+01    4.32788e-06


DD  step 93174999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       93175000   186350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70845e+03    2.39098e+04    1.67220e+04    1.42416e+03   -4.38211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13251e+03    1.41544e+05    4.72208e+05   -2.76973e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92818e+04   -2.87150e+06    5.63902e+05   -2.30760e+06    1.02650e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.07682e+02   -3.33393e+01    4.11528e-06


DD  step 93179999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       93180000   186360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54174e+03    2.42195e+04    1.66223e+04    1.51285e+03   -4.29993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27767e+03    1.41416e+05    4.70481e+05   -2.77380e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94804e+04   -2.87145e+06    5.68004e+05   -2.30345e+06    1.02657e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11354e+02   -2.08292e+02   -1.78505e+00    4.35533e-06


DD  step 93184999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       93185000   186370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36781e+03    2.39628e+04    1.65876e+04    1.45472e+03   -4.24745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30504e+03    1.41745e+05    4.73773e+05   -2.77106e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94726e+04   -2.87237e+06    5.65965e+05   -2.30640e+06    1.02663e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.07881e+02    2.45337e+01    4.39108e-06


DD  step 93189999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       93190000   186380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44968e+03    2.42400e+04    1.67507e+04    1.39604e+03   -4.24776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24629e+03    1.41297e+05    4.75891e+05   -2.77083e+04   -3.53378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96791e+04   -2.87078e+06    5.65323e+05   -2.30546e+06    1.02670e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.07847e+02    4.41553e+01    4.22571e-06


DD  step 93194999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       93195000   186390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30012e+03    2.38187e+04    1.65499e+04    1.48902e+03   -4.23233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35297e+03    1.41395e+05    4.69403e+05   -2.77242e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92414e+04   -2.87281e+06    5.66654e+05   -2.30616e+06    1.02677e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.08085e+02   -4.93499e+01    4.22211e-06


DD  step 93199999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       93200000   186400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71479e+03    2.37478e+04    1.66283e+04    1.45765e+03   -4.26529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15028e+03    1.41163e+05    4.74687e+05   -2.76842e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92085e+04   -2.87173e+06    5.66077e+05   -2.30565e+06    1.02684e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.07486e+02   -5.17273e-01    4.39972e-06


DD  step 93204999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       93205000   186410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37954e+03    2.37102e+04    1.63639e+04    1.49979e+03   -4.28068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39062e+03    1.41395e+05    4.70805e+05   -2.77284e+04   -3.52708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95069e+04   -2.87003e+06    5.63926e+05   -2.30611e+06    1.02691e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09119e+02   -2.08148e+02   -4.27182e+01    4.23739e-06


DD  step 93209999  vol min/aver 0.695  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       93210000   186420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57518e+03    2.40889e+04    1.64881e+04    1.35187e+03   -4.27133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09859e+03    1.41243e+05    4.72607e+05   -2.77192e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95363e+04   -2.87307e+06    5.64755e+05   -2.30831e+06    1.02697e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.08009e+02   -3.84939e+01    4.41855e-06


DD  step 93214999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       93215000   186430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55860e+03    2.36518e+04    1.64744e+04    1.37986e+03   -4.20944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31743e+03    1.41377e+05    4.72461e+05   -2.77563e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94471e+04   -2.87067e+06    5.63396e+05   -2.30727e+06    1.02704e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08828e+02   -2.08566e+02    1.54417e+01    4.29564e-06


DD  step 93219999  vol min/aver 0.715  load imb.: force  4.1%  pme mesh/force 0.569
           Step           Time
       93220000   186440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55601e+03    2.40278e+04    1.65760e+04    1.46979e+03   -4.27875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29567e+03    1.41037e+05    4.74211e+05   -2.77133e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93670e+04   -2.87008e+06    5.66000e+05   -2.30408e+06    1.02710e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.07921e+02    2.08784e+00    4.37189e-06


DD  step 93224999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       93225000   186450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46687e+03    2.42130e+04    1.66133e+04    1.44436e+03   -4.23978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31506e+03    1.41113e+05    4.72720e+05   -2.76887e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94582e+04   -2.86958e+06    5.65488e+05   -2.30410e+06    1.02717e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.07553e+02   -1.56400e+01    4.25685e-06


DD  step 93229999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       93230000   186460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49789e+03    2.38225e+04    1.62301e+04    1.40128e+03   -4.18136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26509e+03    1.41527e+05    4.74598e+05   -2.77218e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95218e+04   -2.87110e+06    5.64168e+05   -2.30693e+06    1.02724e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09252e+02   -2.08049e+02    6.53389e+01    4.35232e-06

Writing checkpoint, step 93234350 at Thu Sep 14 22:46:54 2023



DD  step 93234999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       93235000   186470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56454e+03    2.32609e+04    1.66641e+04    1.44416e+03   -4.28664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23200e+03    1.41447e+05    4.74034e+05   -2.77172e+04   -3.53537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96196e+04   -2.87510e+06    5.66098e+05   -2.30900e+06    1.02730e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.07979e+02   -2.38409e+01    4.37498e-06


DD  step 93239999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       93240000   186480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22164e+03    2.36694e+04    1.65886e+04    1.39296e+03   -4.26187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40500e+03    1.41814e+05    4.74012e+05   -2.77350e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95633e+04   -2.87287e+06    5.64294e+05   -2.30857e+06    1.02737e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.08246e+02    5.90407e+01    4.26746e-06


DD  step 93244999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       93245000   186490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44985e+03    2.36980e+04    1.64030e+04    1.41371e+03   -4.21222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23157e+03    1.41692e+05    4.74780e+05   -2.77529e+04   -3.53575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92170e+04   -2.87483e+06    5.64156e+05   -2.31067e+06    1.02744e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.08515e+02    1.61313e+01    4.23462e-06


DD  step 93249999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       93250000   186500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47906e+03    2.38944e+04    1.65941e+04    1.41294e+03   -4.17097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39002e+03    1.41679e+05    4.74126e+05   -2.77545e+04   -3.53021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94718e+04   -2.86908e+06    5.65439e+05   -2.30365e+06    1.02751e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.08539e+02    1.01785e+02    4.25753e-06


DD  step 93254999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       93255000   186510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62538e+03    2.43024e+04    1.65268e+04    1.43723e+03   -4.22057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20167e+03    1.41573e+05    4.72472e+05   -2.76613e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96799e+04   -2.86650e+06    5.64917e+05   -2.30158e+06    1.02757e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.07143e+02    1.20789e-01    4.36639e-06


DD  step 93259999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       93260000   186520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48146e+03    2.39237e+04    1.66568e+04    1.31158e+03   -4.16893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34314e+03    1.41467e+05    4.74612e+05   -2.76975e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93522e+04   -2.87155e+06    5.64728e+05   -2.30682e+06    1.02764e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.07685e+02    1.07720e+02    4.36679e-06


DD  step 93264999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       93265000   186530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56109e+03    2.38810e+04    1.64909e+04    1.37649e+03   -4.28332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26703e+03    1.41376e+05    4.73964e+05   -2.76908e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94219e+04   -2.87215e+06    5.65723e+05   -2.30642e+06    1.02770e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.07584e+02    2.53656e+01    4.30539e-06


DD  step 93269999  vol min/aver 0.685  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       93270000   186540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61703e+03    2.36709e+04    1.65230e+04    1.48856e+03   -4.14445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25999e+03    1.41827e+05    4.73518e+05   -2.76873e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93283e+04   -2.87025e+06    5.65721e+05   -2.30453e+06    1.02777e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.07532e+02    5.94136e+01    4.25834e-06


DD  step 93274999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.581
           Step           Time
       93275000   186550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72354e+03    2.39404e+04    1.63968e+04    1.40839e+03   -4.29007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13662e+03    1.41432e+05    4.73536e+05   -2.77196e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92683e+04   -2.87221e+06    5.66252e+05   -2.30596e+06    1.02783e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.08017e+02   -1.36397e+01    4.20245e-06


DD  step 93279999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       93280000   186560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54752e+03    2.40969e+04    1.66688e+04    1.50395e+03   -4.42803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37540e+03    1.41122e+05    4.73336e+05   -2.77470e+04   -3.53207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95606e+04   -2.87203e+06    5.65418e+05   -2.30661e+06    1.02790e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.08427e+02    4.78363e+01    4.27676e-06


DD  step 93284999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       93285000   186570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15212e+03    2.41421e+04    1.67245e+04    1.40271e+03   -4.16949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39796e+03    1.41227e+05    4.71624e+05   -2.76697e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95871e+04   -2.87000e+06    5.66846e+05   -2.30315e+06    1.02796e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.07269e+02    1.80106e+01    4.33666e-06


DD  step 93289999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       93290000   186580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59362e+03    2.36913e+04    1.67164e+04    1.44800e+03   -4.26103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34854e+03    1.41658e+05    4.73193e+05   -2.77121e+04   -3.53251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94751e+04   -2.87236e+06    5.64422e+05   -2.30794e+06    1.02803e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.07904e+02    3.80264e+01    4.23874e-06


DD  step 93294999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       93295000   186590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61689e+03    2.38851e+04    1.64458e+04    1.38767e+03   -4.25755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30625e+03    1.41530e+05    4.75199e+05   -2.78163e+04   -3.53493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92396e+04   -2.87339e+06    5.66424e+05   -2.30697e+06    1.02810e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.09469e+02    1.24193e+02    4.37948e-06


DD  step 93299999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       93300000   186600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62485e+03    2.38627e+04    1.66408e+04    1.38125e+03   -4.18623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23987e+03    1.41231e+05    4.75876e+05   -2.76778e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96518e+04   -2.87065e+06    5.65258e+05   -2.30539e+06    1.02817e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.07389e+02    6.26374e+01    4.21823e-06


DD  step 93304999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       93305000   186610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56162e+03    2.37929e+04    1.66214e+04    1.38905e+03   -4.15953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25532e+03    1.41192e+05    4.75528e+05   -2.76999e+04   -3.53467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95972e+04   -2.87260e+06    5.65638e+05   -2.30696e+06    1.02823e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.07721e+02    3.34505e+01    4.25224e-06


DD  step 93309999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       93310000   186620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40207e+03    2.39896e+04    1.64414e+04    1.39078e+03   -4.30356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33356e+03    1.40821e+05    4.74576e+05   -2.77139e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94534e+04   -2.87117e+06    5.64900e+05   -2.30628e+06    1.02830e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.07930e+02    9.64465e+01    4.35097e-06


DD  step 93314999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       93315000   186630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56308e+03    2.43254e+04    1.64717e+04    1.39755e+03   -4.23187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23287e+03    1.41410e+05    4.72401e+05   -2.77164e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96834e+04   -2.86994e+06    5.64872e+05   -2.30507e+06    1.02837e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.07968e+02   -6.36234e+00    4.18965e-06


DD  step 93319999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       93320000   186640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68768e+03    2.36722e+04    1.66655e+04    1.46512e+03   -4.32162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32343e+03    1.41145e+05    4.71687e+05   -2.77771e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92370e+04   -2.87459e+06    5.63610e+05   -2.31098e+06    1.02843e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08946e+02   -2.08879e+02   -5.47379e+01    4.34493e-06


DD  step 93324999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       93325000   186650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33599e+03    2.40430e+04    1.63912e+04    1.36520e+03   -4.25339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25162e+03    1.41302e+05    4.67920e+05   -2.76936e+04   -3.52394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96154e+04   -2.86966e+06    5.62985e+05   -2.30668e+06    1.02850e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08603e+02   -2.07627e+02   -1.47159e+02    4.20167e-06


DD  step 93329999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       93330000   186660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33861e+03    2.45085e+04    1.64503e+04    1.41483e+03   -4.15982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09484e+03    1.40874e+05    4.73161e+05   -2.77868e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94195e+04   -2.87400e+06    5.64662e+05   -2.30934e+06    1.02856e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.09024e+02    2.95981e+00    4.25229e-06


DD  step 93334999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       93335000   186670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33935e+03    2.40577e+04    1.65272e+04    1.39367e+03   -4.30461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17928e+03    1.41898e+05    4.72376e+05   -2.77113e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93507e+04   -2.87221e+06    5.65838e+05   -2.30637e+06    1.02863e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.07892e+02   -4.97569e+01    4.21224e-06


DD  step 93339999  vol min/aver 0.722  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       93340000   186680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39101e+03    2.40007e+04    1.66604e+04    1.37920e+03   -4.35319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24573e+03    1.41556e+05    4.75498e+05   -2.77854e+04   -3.53413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93130e+04   -2.87222e+06    5.64699e+05   -2.30753e+06    1.02870e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.09003e+02    7.07451e+01    4.30562e-06


DD  step 93344999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       93345000   186690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32539e+03    2.36245e+04    1.65884e+04    1.40457e+03   -4.25209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34555e+03    1.41696e+05    4.75392e+05   -2.77382e+04   -3.53436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97057e+04   -2.87227e+06    5.64340e+05   -2.30793e+06    1.02876e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.08295e+02    9.03522e+01    4.29662e-06


DD  step 93349999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       93350000   186700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57404e+03    2.39331e+04    1.66327e+04    1.50222e+03   -4.19329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38604e+03    1.41597e+05    4.71172e+05   -2.77264e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92171e+04   -2.86984e+06    5.65655e+05   -2.30419e+06    1.02883e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.08118e+02    1.47357e+01    4.26400e-06


DD  step 93354999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       93355000   186710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32480e+03    2.39149e+04    1.64779e+04    1.37541e+03   -4.38609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39412e+03    1.41263e+05    4.72627e+05   -2.77141e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96492e+04   -2.87234e+06    5.66160e+05   -2.30618e+06    1.02889e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.07933e+02   -3.51117e+00    4.21510e-06


DD  step 93359999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       93360000   186720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64031e+03    2.40708e+04    1.64833e+04    1.43199e+03   -4.23571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16939e+03    1.41263e+05    4.73244e+05   -2.77662e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91176e+04   -2.87330e+06    5.67733e+05   -2.30557e+06    1.02896e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11206e+02   -2.08715e+02    2.98080e+01    4.43993e-06

Writing checkpoint, step 93364400 at Thu Sep 14 23:01:54 2023



DD  step 93364999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       93365000   186730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57080e+03    2.45007e+04    1.65580e+04    1.48482e+03   -4.24295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30642e+03    1.41501e+05    4.70688e+05   -2.77000e+04   -3.52454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94723e+04   -2.86640e+06    5.66410e+05   -2.29999e+06    1.02903e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.07723e+02   -1.46594e+01    4.32234e-06


DD  step 93369999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       93370000   186740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59783e+03    2.38778e+04    1.63550e+04    1.43977e+03   -4.04646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34946e+03    1.41137e+05    4.69021e+05   -2.76613e+04   -3.52453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94322e+04   -2.86903e+06    5.64512e+05   -2.30452e+06    1.02909e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.07142e+02   -1.08610e+02    4.30775e-06


DD  step 93374999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.579
           Step           Time
       93375000   186750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58972e+03    2.43316e+04    1.65843e+04    1.41796e+03   -4.29817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24946e+03    1.41187e+05    4.69806e+05   -2.77097e+04   -3.52551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91709e+04   -2.86918e+06    5.65551e+05   -2.30363e+06    1.02916e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.07867e+02   -5.27829e+01    4.34263e-06


DD  step 93379999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       93380000   186760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62927e+03    2.37807e+04    1.63323e+04    1.41487e+03   -4.43059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27135e+03    1.40972e+05    4.71751e+05   -2.76529e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94178e+04   -2.87098e+06    5.65696e+05   -2.30528e+06    1.02922e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.07017e+02   -7.00707e+01    4.37766e-06


DD  step 93384999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       93385000   186770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49370e+03    2.41051e+04    1.64400e+04    1.45801e+03   -4.20883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26734e+03    1.40831e+05    4.72113e+05   -2.77114e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94271e+04   -2.87204e+06    5.65528e+05   -2.30651e+06    1.02929e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.07893e+02    4.19514e+00    4.21179e-06


DD  step 93389999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       93390000   186780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43672e+03    2.39802e+04    1.61738e+04    1.37766e+03   -4.22936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35445e+03    1.41110e+05    4.74934e+05   -2.77343e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95895e+04   -2.87232e+06    5.67004e+05   -2.30532e+06    1.02935e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.08236e+02    1.08865e+02    4.37075e-06


DD  step 93394999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       93395000   186790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63225e+03    2.38519e+04    1.65967e+04    1.38499e+03   -4.16754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24703e+03    1.41595e+05    4.71696e+05   -2.77053e+04   -3.52829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93298e+04   -2.86983e+06    5.64612e+05   -2.30522e+06    1.02942e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.07802e+02   -2.78186e+01    4.29315e-06


DD  step 93399999  vol min/aver 0.741  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       93400000   186800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61688e+03    2.39297e+04    1.65382e+04    1.37182e+03   -4.23600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29491e+03    1.41363e+05    4.73733e+05   -2.77386e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94997e+04   -2.86920e+06    5.65230e+05   -2.30397e+06    1.02949e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.08301e+02    9.33450e+01    4.36033e-06


DD  step 93404999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       93405000   186810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43596e+03    2.40049e+04    1.63668e+04    1.39932e+03   -4.14986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25406e+03    1.41338e+05    4.74347e+05   -2.76977e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94286e+04   -2.86823e+06    5.65317e+05   -2.30292e+06    1.02956e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.07688e+02    4.99757e+01    4.23891e-06


DD  step 93409999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       93410000   186820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38133e+03    2.37143e+04    1.65197e+04    1.42541e+03   -4.38086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25653e+03    1.41553e+05    4.73244e+05   -2.77328e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91447e+04   -2.87258e+06    5.65200e+05   -2.30738e+06    1.02962e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.08214e+02    3.73146e+00    4.31942e-06


DD  step 93414999  vol min/aver 0.705  load imb.: force  3.5%  pme mesh/force 0.599
           Step           Time
       93415000   186830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33798e+03    2.42623e+04    1.63840e+04    1.53094e+03   -4.31025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31337e+03    1.40647e+05    4.72341e+05   -2.77078e+04   -3.52900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94151e+04   -2.87079e+06    5.67699e+05   -2.30309e+06    1.02969e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11187e+02   -2.07839e+02    1.92036e+01    4.33022e-06


DD  step 93419999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       93420000   186840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46678e+03    2.38722e+04    1.65767e+04    1.46241e+03   -4.24846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22939e+03    1.40691e+05    4.72463e+05   -2.77444e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91805e+04   -2.87386e+06    5.66542e+05   -2.30732e+06    1.02976e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.08388e+02   -3.74802e+01    4.36812e-06


DD  step 93424999  vol min/aver 0.708  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       93425000   186850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60235e+03    2.37366e+04    1.66493e+04    1.42679e+03   -4.40938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10384e+03    1.41798e+05    4.75240e+05   -2.77207e+04   -3.53643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91452e+04   -2.87486e+06    5.64028e+05   -2.31083e+06    1.02983e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09175e+02   -2.08033e+02    2.44226e+00    4.33954e-06


DD  step 93429999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       93430000   186860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41317e+03    2.41837e+04    1.64612e+04    1.34366e+03   -4.35908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25641e+03    1.40928e+05    4.71842e+05   -2.77140e+04   -3.52887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94984e+04   -2.87101e+06    5.63177e+05   -2.30784e+06    1.02989e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08708e+02   -2.07932e+02   -3.36045e+01    4.18902e-06


DD  step 93434999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       93435000   186870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52595e+03    2.38393e+04    1.65356e+04    1.44648e+03   -4.42623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23648e+03    1.41725e+05    4.71934e+05   -2.77239e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94425e+04   -2.87041e+06    5.65950e+05   -2.30446e+06    1.02996e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.08080e+02    2.24144e+01    4.30167e-06


DD  step 93439999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       93440000   186880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81554e+03    2.39535e+04    1.67139e+04    1.46474e+03   -4.36436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19054e+03    1.41522e+05    4.71078e+05   -2.77209e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93288e+04   -2.86923e+06    5.67437e+05   -2.30179e+06    1.03002e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11043e+02   -2.08036e+02   -3.25247e+01    4.28961e-06


DD  step 93444999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       93445000   186890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48988e+03    2.38530e+04    1.65941e+04    1.37955e+03   -4.32302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44827e+03    1.41766e+05    4.74660e+05   -2.77485e+04   -3.53077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94787e+04   -2.86917e+06    5.64003e+05   -2.30517e+06    1.03009e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09161e+02   -2.08449e+02    1.37201e+02    4.31406e-06


DD  step 93449999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       93450000   186900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56447e+03    2.42225e+04    1.65452e+04    1.49831e+03   -4.25981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17515e+03    1.41018e+05    4.72920e+05   -2.76646e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95518e+04   -2.86970e+06    5.66393e+05   -2.30330e+06    1.03015e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.07193e+02   -8.72147e-01    4.32314e-06


DD  step 93454999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       93455000   186910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44098e+03    2.39240e+04    1.68318e+04    1.43859e+03   -4.33188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28252e+03    1.42222e+05    4.70617e+05   -2.77415e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95740e+04   -2.86925e+06    5.68748e+05   -2.30050e+06    1.03022e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11762e+02   -2.08345e+02    1.41168e+01    4.36378e-06


DD  step 93459999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       93460000   186920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31554e+03    2.38923e+04    1.65844e+04    1.49991e+03   -4.42935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24669e+03    1.41462e+05    4.69887e+05   -2.76912e+04   -3.52849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94799e+04   -2.87224e+06    5.66540e+05   -2.30570e+06    1.03028e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.07591e+02   -1.00017e+02    4.26908e-06


DD  step 93464999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       93465000   186930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46334e+03    2.39470e+04    1.64646e+04    1.50745e+03   -4.21316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33584e+03    1.41292e+05    4.72710e+05   -2.76711e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95437e+04   -2.87097e+06    5.67536e+05   -2.30344e+06    1.03035e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.07289e+02   -2.85922e+01    4.28863e-06


DD  step 93469999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       93470000   186940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48129e+03    2.34668e+04    1.63260e+04    1.44630e+03   -4.27251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17536e+03    1.41391e+05    4.74208e+05   -2.77238e+04   -3.53310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93805e+04   -2.87323e+06    5.63004e+05   -2.31022e+06    1.03042e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08613e+02   -2.08079e+02    7.04190e+00    4.29907e-06


DD  step 93474999  vol min/aver 0.692  load imb.: force  6.4%  pme mesh/force 0.624
           Step           Time
       93475000   186950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47737e+03    2.38457e+04    1.64231e+04    1.35081e+03   -4.21770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27631e+03    1.41402e+05    4.70351e+05   -2.77091e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94842e+04   -2.87073e+06    5.64540e+05   -2.30619e+06    1.03049e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.07858e+02   -4.29020e+01    4.46043e-06


DD  step 93479999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       93480000   186960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76925e+03    2.40549e+04    1.64363e+04    1.51848e+03   -4.16070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23025e+03    1.40782e+05    4.75459e+05   -2.77066e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95349e+04   -2.87151e+06    5.66474e+05   -2.30503e+06    1.03055e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.07822e+02    2.77255e+01    4.26056e-06


DD  step 93484999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       93485000   186970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48668e+03    2.41389e+04    1.64838e+04    1.32040e+03   -4.16125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18596e+03    1.41499e+05    4.74968e+05   -2.77158e+04   -3.53527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95252e+04   -2.87354e+06    5.64542e+05   -2.30900e+06    1.03062e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09457e+02   -2.07960e+02    2.88620e-01    4.22181e-06


DD  step 93489999  vol min/aver 0.707  load imb.: force  1.8%  pme mesh/force 0.558
           Step           Time
       93490000   186980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93109e+03    2.40397e+04    1.63852e+04    1.36507e+03   -4.29793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19934e+03    1.41067e+05    4.70310e+05   -2.77191e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94212e+04   -2.86982e+06    5.66852e+05   -2.30297e+06    1.03068e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.08008e+02   -5.50548e+01    4.37305e-06

Writing checkpoint, step 93494650 at Thu Sep 14 23:16:54 2023



DD  step 93494999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       93495000   186990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50970e+03    2.41230e+04    1.64596e+04    1.50167e+03   -4.19776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15515e+03    1.41642e+05    4.75218e+05   -2.77428e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87239e+06    5.66564e+05   -2.30582e+06    1.03075e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.08364e+02    7.39693e+01    4.32797e-06


DD  step 93499999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       93500000   187000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67463e+03    2.42626e+04    1.63889e+04    1.48207e+03   -4.29645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30177e+03    1.41412e+05    4.69107e+05   -2.77136e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94228e+04   -2.86901e+06    5.65151e+05   -2.30386e+06    1.03082e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.07925e+02   -7.77434e+01    4.30484e-06


DD  step 93504999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       93505000   187010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48833e+03    2.39888e+04    1.65086e+04    1.33043e+03   -4.24263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29227e+03    1.41807e+05    4.73301e+05   -2.77544e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93681e+04   -2.87175e+06    5.66531e+05   -2.30522e+06    1.03088e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.08538e+02    3.29966e+01    4.20385e-06


DD  step 93509999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       93510000   187020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43064e+03    2.39816e+04    1.65278e+04    1.47009e+03   -4.21594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26330e+03    1.41066e+05    4.74603e+05   -2.77317e+04   -3.53110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93907e+04   -2.87031e+06    5.65690e+05   -2.30462e+06    1.03095e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.08197e+02    4.73912e+01    4.26047e-06


DD  step 93514999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       93515000   187030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55451e+03    2.38375e+04    1.66105e+04    1.50488e+03   -4.33520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17673e+03    1.41325e+05    4.75405e+05   -2.77234e+04   -3.53291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94411e+04   -2.87111e+06    5.65949e+05   -2.30516e+06    1.03101e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.08072e+02    6.82568e+00    4.28121e-06


DD  step 93519999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       93520000   187040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46817e+03    2.37990e+04    1.64854e+04    1.46706e+03   -4.12809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37952e+03    1.41104e+05    4.73484e+05   -2.77011e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94758e+04   -2.87069e+06    5.65315e+05   -2.30538e+06    1.03108e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.07738e+02    2.19694e+01    4.40167e-06


DD  step 93524999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       93525000   187050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63599e+03    2.43844e+04    1.63953e+04    1.39431e+03   -4.14845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13579e+03    1.40657e+05    4.71765e+05   -2.77462e+04   -3.52792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92863e+04   -2.87017e+06    5.63452e+05   -2.30671e+06    1.03115e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08859e+02   -2.08415e+02   -2.44171e+01    4.32365e-06


DD  step 93529999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       93530000   187060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28783e+03    2.39703e+04    1.63006e+04    1.40528e+03   -4.21947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28346e+03    1.41169e+05    4.74066e+05   -2.76972e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94449e+04   -2.87133e+06    5.67167e+05   -2.30416e+06    1.03122e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.07681e+02    7.23213e+00    4.34926e-06


DD  step 93534999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       93535000   187070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50355e+03    2.43371e+04    1.67024e+04    1.39519e+03   -4.29420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43353e+03    1.40920e+05    4.77189e+05   -2.77936e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94434e+04   -2.86925e+06    5.65912e+05   -2.30334e+06    1.03129e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.09127e+02    1.87800e+02    4.24057e-06


DD  step 93539999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       93540000   187080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60864e+03    2.39174e+04    1.66128e+04    1.42885e+03   -4.28168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10864e+03    1.41120e+05    4.73582e+05   -2.76820e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95326e+04   -2.87230e+06    5.63852e+05   -2.30845e+06    1.03135e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09079e+02   -2.07453e+02   -2.48385e+01    4.19279e-06


DD  step 93544999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       93545000   187090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57216e+03    2.42593e+04    1.64001e+04    1.37543e+03   -4.16339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10429e+03    1.40771e+05    4.68466e+05   -2.76782e+04   -3.52383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94916e+04   -2.86924e+06    5.65626e+05   -2.30361e+06    1.03142e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.07396e+02   -1.23141e+02    4.29089e-06


DD  step 93549999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       93550000   187100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46434e+03    2.39046e+04    1.64564e+04    1.45488e+03   -4.15337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32793e+03    1.40551e+05    4.74788e+05   -2.77724e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93648e+04   -2.87427e+06    5.63168e+05   -2.31110e+06    1.03149e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08703e+02   -2.08808e+02    9.31419e+01    4.22567e-06


DD  step 93554999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       93555000   187110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51512e+03    2.40134e+04    1.65540e+04    1.40426e+03   -4.20313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16136e+03    1.40800e+05    4.70077e+05   -2.76554e+04   -3.52565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94626e+04   -2.86952e+06    5.64895e+05   -2.30463e+06    1.03155e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.07055e+02   -8.53514e+01    4.26188e-06


DD  step 93559999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       93560000   187120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54015e+03    2.40914e+04    1.66387e+04    1.35513e+03   -4.31226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24559e+03    1.41283e+05    4.73420e+05   -2.77292e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94165e+04   -2.86972e+06    5.65611e+05   -2.30411e+06    1.03162e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.08160e+02    4.75795e+01    4.27319e-06


DD  step 93564999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       93565000   187130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78036e+03    2.41245e+04    1.64858e+04    1.40320e+03   -4.27098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33125e+03    1.41421e+05    4.72153e+05   -2.76933e+04   -3.52579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93474e+04   -2.86670e+06    5.67074e+05   -2.29963e+06    1.03169e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.07622e+02    3.60880e+01    4.28222e-06


DD  step 93569999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       93570000   187140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61285e+03    2.40404e+04    1.63594e+04    1.43303e+03   -4.34676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15910e+03    1.40527e+05    4.70325e+05   -2.77360e+04   -3.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93329e+04   -2.86977e+06    5.66251e+05   -2.30352e+06    1.03175e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.08261e+02   -5.42703e+01    4.36831e-06


DD  step 93574999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       93575000   187150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50248e+03    2.38600e+04    1.66167e+04    1.49020e+03   -4.26933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37387e+03    1.41189e+05    4.72064e+05   -2.77077e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96143e+04   -2.87071e+06    5.65629e+05   -2.30508e+06    1.03182e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.07838e+02    1.28141e+01    4.29727e-06


DD  step 93579999  vol min/aver 0.709  load imb.: force  3.5%  pme mesh/force 0.594
           Step           Time
       93580000   187160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53574e+03    2.45885e+04    1.64399e+04    1.33726e+03   -4.15363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09717e+03    1.40669e+05    4.69491e+05   -2.77333e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95837e+04   -2.87000e+06    5.67748e+05   -2.30225e+06    1.03189e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11214e+02   -2.08221e+02   -7.86276e+01    4.43405e-06


DD  step 93584999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       93585000   187170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50052e+03    2.38345e+04    1.64019e+04    1.40717e+03   -4.12057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16439e+03    1.41075e+05    4.70889e+05   -2.77358e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94374e+04   -2.87211e+06    5.63770e+05   -2.30834e+06    1.03195e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09034e+02   -2.08259e+02   -4.12470e+01    4.37242e-06


DD  step 93589999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       93590000   187180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75302e+03    2.38692e+04    1.65667e+04    1.46839e+03   -4.36289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21543e+03    1.41399e+05    4.73448e+05   -2.77417e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94057e+04   -2.87093e+06    5.64843e+05   -2.30608e+06    1.03202e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.08347e+02    2.82218e+01    4.33791e-06


DD  step 93594999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       93595000   187190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65134e+03    2.39817e+04    1.63741e+04    1.47987e+03   -4.35355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20512e+03    1.40903e+05    4.71959e+05   -2.77521e+04   -3.52899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95190e+04   -2.87102e+06    5.65938e+05   -2.30508e+06    1.03208e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.08503e+02   -1.51024e+01    4.34823e-06


DD  step 93599999  vol min/aver 0.703  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       93600000   187200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45346e+03    2.35248e+04    1.65653e+04    1.43725e+03   -4.32467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20316e+03    1.41510e+05    4.75866e+05   -2.77325e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94909e+04   -2.87334e+06    5.65726e+05   -2.30761e+06    1.03215e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.08210e+02    4.63379e+01    4.25225e-06


DD  step 93604999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       93605000   187210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66332e+03    2.41657e+04    1.66127e+04    1.54414e+03   -4.25265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22657e+03    1.41071e+05    4.72190e+05   -2.77107e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94808e+04   -2.86999e+06    5.66413e+05   -2.30358e+06    1.03222e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07883e+02   -3.47960e+01    4.40674e-06


DD  step 93609999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       93610000   187220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68747e+03    2.43886e+04    1.64951e+04    1.37937e+03   -4.24074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17903e+03    1.41165e+05    4.67000e+05   -2.76435e+04   -3.52072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96817e+04   -2.86662e+06    5.65184e+05   -2.30144e+06    1.03229e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.06877e+02   -1.46207e+02    4.45189e-06


DD  step 93614999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       93615000   187230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69253e+03    2.42187e+04    1.66404e+04    1.39575e+03   -4.20421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21518e+03    1.41347e+05    4.74164e+05   -2.77108e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95687e+04   -2.86900e+06    5.66506e+05   -2.30249e+06    1.03236e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.07884e+02    5.43685e+01    4.30045e-06


DD  step 93619999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       93620000   187240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77455e+03    2.38250e+04    1.65923e+04    1.42350e+03   -4.20329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21867e+03    1.41174e+05    4.74601e+05   -2.77120e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95050e+04   -2.87022e+06    5.67083e+05   -2.30313e+06    1.03242e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10850e+02   -2.07902e+02    3.78981e+01    4.34864e-06

Writing checkpoint, step 93624850 at Thu Sep 14 23:31:54 2023



DD  step 93624999  vol min/aver 0.699  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       93625000   187250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41007e+03    2.40153e+04    1.66424e+04    1.33239e+03   -4.24421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45231e+03    1.41913e+05    4.72226e+05   -2.76507e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96715e+04   -2.86775e+06    5.66143e+05   -2.30160e+06    1.03249e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.06984e+02    2.42309e+01    4.19747e-06


DD  step 93629999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       93630000   187260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41399e+03    2.38591e+04    1.63133e+04    1.34483e+03   -4.22141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19342e+03    1.41152e+05    4.73055e+05   -2.77245e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93199e+04   -2.87412e+06    5.64743e+05   -2.30938e+06    1.03255e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.08089e+02   -2.37050e+01    4.45873e-06


DD  step 93634999  vol min/aver 0.714  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       93635000   187270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45812e+03    2.36299e+04    1.64421e+04    1.42633e+03   -4.20469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21660e+03    1.42149e+05    4.74474e+05   -2.77379e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95563e+04   -2.87156e+06    5.64760e+05   -2.30680e+06    1.03262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.08290e+02    3.67081e+01    4.36686e-06


DD  step 93639999  vol min/aver 0.707  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       93640000   187280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57675e+03    2.40439e+04    1.64331e+04    1.43921e+03   -4.24064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25387e+03    1.41984e+05    4.73197e+05   -2.77532e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94916e+04   -2.87127e+06    5.67484e+05   -2.30379e+06    1.03268e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11069e+02   -2.08520e+02    2.62278e+01    4.31477e-06


DD  step 93644999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       93645000   187290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70322e+03    2.40744e+04    1.66815e+04    1.46662e+03   -4.28472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22404e+03    1.41308e+05    4.69274e+05   -2.76997e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92602e+04   -2.86841e+06    5.63420e+05   -2.30499e+06    1.03275e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08842e+02   -2.07717e+02   -7.35083e+01    4.33223e-06


DD  step 93649999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       93650000   187300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55772e+03    2.39130e+04    1.65217e+04    1.49432e+03   -4.26836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26857e+03    1.41766e+05    4.70886e+05   -2.76492e+04   -3.52637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95102e+04   -2.86837e+06    5.64364e+05   -2.30401e+06    1.03282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.06961e+02   -4.09183e+00    4.28253e-06


DD  step 93654999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       93655000   187310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51513e+03    2.39769e+04    1.66595e+04    1.48417e+03   -4.34735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27249e+03    1.41389e+05    4.72756e+05   -2.76747e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94799e+04   -2.86777e+06    5.65440e+05   -2.30233e+06    1.03289e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.07344e+02    1.51352e+01    4.41654e-06


DD  step 93659999  vol min/aver 0.709  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       93660000   187320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53964e+03    2.38986e+04    1.65740e+04    1.46222e+03   -4.17309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24411e+03    1.41345e+05    4.74896e+05   -2.76698e+04   -3.53233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94644e+04   -2.87075e+06    5.65348e+05   -2.30540e+06    1.03295e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.07269e+02    3.01975e+01    4.33262e-06


DD  step 93664999  vol min/aver 0.679  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       93665000   187330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58381e+03    2.41112e+04    1.65507e+04    1.46819e+03   -4.24366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30351e+03    1.41512e+05    4.73139e+05   -2.77467e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95369e+04   -2.87034e+06    5.64662e+05   -2.30568e+06    1.03302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.08423e+02    1.95290e+01    4.33018e-06


DD  step 93669999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       93670000   187340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33069e+03    2.40620e+04    1.62893e+04    1.39083e+03   -4.35738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35819e+03    1.41628e+05    4.71524e+05   -2.77043e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95722e+04   -2.87143e+06    5.63285e+05   -2.30814e+06    1.03309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08768e+02   -2.07787e+02   -1.60977e+01    4.31331e-06


DD  step 93674999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       93675000   187350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38641e+03    2.34702e+04    1.64862e+04    1.43519e+03   -4.25312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42519e+03    1.41514e+05    4.74968e+05   -2.77473e+04   -3.53439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93234e+04   -2.87338e+06    5.65252e+05   -2.30813e+06    1.03315e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.08432e+02    7.02286e+01    4.35575e-06


DD  step 93679999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       93680000   187360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57688e+03    2.41806e+04    1.65844e+04    1.44031e+03   -4.27585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19771e+03    1.41625e+05    4.71180e+05   -2.76624e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94275e+04   -2.87109e+06    5.66195e+05   -2.30489e+06    1.03322e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.07160e+02   -4.97698e+01    4.34682e-06


DD  step 93684999  vol min/aver 0.673  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       93685000   187370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54750e+03    2.38652e+04    1.66132e+04    1.54751e+03   -4.31930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14443e+03    1.41549e+05    4.74858e+05   -2.77295e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94199e+04   -2.87292e+06    5.67412e+05   -2.30551e+06    1.03328e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11030e+02   -2.08165e+02    5.92011e+01    4.41356e-06


DD  step 93689999  vol min/aver 0.660  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       93690000   187380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53342e+03    2.39347e+04    1.65321e+04    1.36249e+03   -4.23029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23702e+03    1.41347e+05    4.73201e+05   -2.77671e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96092e+04   -2.87309e+06    5.64766e+05   -2.30833e+06    1.03335e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.08729e+02    2.85344e+00    4.24930e-06


DD  step 93694999  vol min/aver 0.659  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       93695000   187390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82148e+03    2.38806e+04    1.64661e+04    1.48956e+03   -4.25147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24537e+03    1.41245e+05    4.70047e+05   -2.77037e+04   -3.52763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94961e+04   -2.87089e+06    5.65003e+05   -2.30589e+06    1.03341e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.07777e+02   -1.19283e+02    4.44334e-06


DD  step 93699999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       93700000   187400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64922e+03    2.43506e+04    1.65463e+04    1.49488e+03   -4.25942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09997e+03    1.41115e+05    4.73067e+05   -2.77214e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97237e+04   -2.86895e+06    5.66630e+05   -2.30232e+06    1.03348e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.08042e+02    3.76315e+01    4.39574e-06


DD  step 93704999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       93705000   187410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70403e+03    2.38150e+04    1.65535e+04    1.48735e+03   -4.27272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22535e+03    1.41672e+05    4.72845e+05   -2.77633e+04   -3.53169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94615e+04   -2.87197e+06    5.64943e+05   -2.30702e+06    1.03355e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.08672e+02   -8.57124e+00    4.39399e-06


DD  step 93709999  vol min/aver 0.686  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       93710000   187420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41038e+03    2.39040e+04    1.65870e+04    1.41066e+03   -4.34584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41145e+03    1.42521e+05    4.73928e+05   -2.77363e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95198e+04   -2.86976e+06    5.65284e+05   -2.30447e+06    1.03362e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.08267e+02    1.02507e+02    4.29679e-06


DD  step 93714999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       93715000   187430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89383e+03    2.36739e+04    1.64690e+04    1.39456e+03   -4.24607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18508e+03    1.41166e+05    4.69765e+05   -2.77035e+04   -3.52747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94293e+04   -2.87145e+06    5.63716e+05   -2.30773e+06    1.03368e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09004e+02   -2.07775e+02   -1.15333e+02    4.33048e-06


DD  step 93719999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       93720000   187440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52879e+03    2.42293e+04    1.64122e+04    1.38874e+03   -4.22156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26100e+03    1.41320e+05    4.71960e+05   -2.77361e+04   -3.52982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93369e+04   -2.87134e+06    5.65226e+05   -2.30611e+06    1.03375e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.08264e+02   -8.82523e+00    4.22902e-06


DD  step 93724999  vol min/aver 0.652  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       93725000   187450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51178e+03    2.43214e+04    1.65341e+04    1.52902e+03   -4.17791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22321e+03    1.40785e+05    4.70527e+05   -2.77075e+04   -3.52374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96158e+04   -2.86658e+06    5.65066e+05   -2.30152e+06    1.03381e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09744e+02   -2.07834e+02   -1.63228e+01    4.43673e-06


DD  step 93729999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       93730000   187460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37031e+03    2.41766e+04    1.66482e+04    1.41536e+03   -4.26615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19461e+03    1.40992e+05    4.71284e+05   -2.77531e+04   -3.52461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95931e+04   -2.86696e+06    5.66601e+05   -2.30036e+06    1.03387e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.08518e+02    4.22626e+01    4.47167e-06


DD  step 93734999  vol min/aver 0.657  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       93735000   187470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54047e+03    2.42223e+04    1.66011e+04    1.34644e+03   -4.43859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15857e+03    1.41412e+05    4.72207e+05   -2.77207e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95069e+04   -2.86840e+06    5.65056e+05   -2.30334e+06    1.03394e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.08033e+02    6.32114e+00    4.38065e-06


DD  step 93739999  vol min/aver 0.648  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       93740000   187480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63198e+03    2.44010e+04    1.65989e+04    1.42518e+03   -4.26488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34868e+03    1.40857e+05    4.71668e+05   -2.77134e+04   -3.52931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94019e+04   -2.87096e+06    5.65415e+05   -2.30554e+06    1.03401e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.07924e+02   -2.96447e+01    4.23429e-06


DD  step 93744999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       93745000   187490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54526e+03    2.41164e+04    1.66020e+04    1.39412e+03   -4.17235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30247e+03    1.40918e+05    4.73731e+05   -2.77422e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93795e+04   -2.87218e+06    5.66484e+05   -2.30569e+06    1.03408e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.08355e+02    4.53628e+01    4.26767e-06


DD  step 93749999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       93750000   187500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21554e+03    2.39393e+04    1.63888e+04    1.50819e+03   -4.41024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34833e+03    1.41462e+05    4.74339e+05   -2.77025e+04   -3.53331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94877e+04   -2.87273e+06    5.66474e+05   -2.30626e+06    1.03414e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.07760e+02    6.97602e+01    4.37290e-06


DD  step 93754999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       93755000   187510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37600e+03    2.37931e+04    1.64908e+04    1.41918e+03   -4.27155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22632e+03    1.41028e+05    4.73707e+05   -2.76831e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96267e+04   -2.86871e+06    5.64190e+05   -2.30452e+06    1.03421e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09264e+02   -2.07469e+02    3.08057e+01    4.31675e-06

Writing checkpoint, step 93755200 at Thu Sep 14 23:46:54 2023



DD  step 93759999  vol min/aver 0.676  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       93760000   187520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70500e+03    2.39493e+04    1.65385e+04    1.34957e+03   -4.32211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28335e+03    1.41387e+05    4.74400e+05   -2.77270e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95589e+04   -2.87112e+06    5.66543e+05   -2.30458e+06    1.03428e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.08127e+02    7.95404e+01    4.37171e-06


DD  step 93764999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       93765000   187530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65086e+03    2.36917e+04    1.64263e+04    1.39039e+03   -4.39932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35035e+03    1.41406e+05    4.73361e+05   -2.77101e+04   -3.52985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93031e+04   -2.87038e+06    5.65382e+05   -2.30500e+06    1.03435e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.07873e+02    1.11714e+01    4.27644e-06


DD  step 93769999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       93770000   187540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34986e+03    2.40313e+04    1.66166e+04    1.40455e+03   -4.40592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29316e+03    1.41393e+05    4.73366e+05   -2.77136e+04   -3.53522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95382e+04   -2.87534e+06    5.64687e+05   -2.31066e+06    1.03441e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.07926e+02   -4.31866e+01    4.30696e-06


DD  step 93774999  vol min/aver 0.651  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       93775000   187550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48879e+03    2.37271e+04    1.65466e+04    1.50032e+03   -4.27215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30755e+03    1.41350e+05    4.73382e+05   -2.76975e+04   -3.53200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94588e+04   -2.87220e+06    5.64269e+05   -2.30794e+06    1.03448e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09307e+02   -2.07684e+02    9.03677e+00    4.32737e-06


DD  step 93779999  vol min/aver 0.651  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       93780000   187560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46571e+03    2.38222e+04    1.65661e+04    1.38835e+03   -4.22503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27446e+03    1.41233e+05    4.73349e+05   -2.76964e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93966e+04   -2.87030e+06    5.63424e+05   -2.30688e+06    1.03455e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08844e+02   -2.07668e+02    2.29109e+01    4.36244e-06


DD  step 93784999  vol min/aver 0.655  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       93785000   187570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72817e+03    2.43026e+04    1.65409e+04    1.40514e+03   -4.33612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25343e+03    1.41200e+05    4.74659e+05   -2.76963e+04   -3.53163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94381e+04   -2.87013e+06    5.64370e+05   -2.30576e+06    1.03461e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09363e+02   -2.07666e+02    2.73617e+01    4.34727e-06


DD  step 93789999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       93790000   187580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38107e+03    2.38944e+04    1.64155e+04    1.45124e+03   -4.28339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27601e+03    1.40759e+05    4.75546e+05   -2.77873e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93575e+04   -2.87159e+06    5.63697e+05   -2.30789e+06    1.03468e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.09032e+02    1.36463e+02    4.46149e-06


DD  step 93794999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       93795000   187590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34074e+03    2.39714e+04    1.63736e+04    1.44625e+03   -4.24976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14154e+03    1.41502e+05    4.69940e+05   -2.76977e+04   -3.52793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95033e+04   -2.87166e+06    5.65788e+05   -2.30587e+06    1.03474e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.07687e+02   -3.99011e+01    4.34472e-06


DD  step 93799999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       93800000   187600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69666e+03    2.41794e+04    1.67567e+04    1.38708e+03   -4.31152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23208e+03    1.41127e+05    4.72323e+05   -2.77388e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96270e+04   -2.86796e+06    5.67122e+05   -2.30084e+06    1.03481e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10871e+02   -2.08305e+02    4.81256e+01    4.49306e-06


DD  step 93804999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       93805000   187610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46002e+03    2.38433e+04    1.66190e+04    1.52296e+03   -4.32578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32227e+03    1.41266e+05    4.71530e+05   -2.77013e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92659e+04   -2.87186e+06    5.65038e+05   -2.30682e+06    1.03488e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.07741e+02   -2.04269e+01    4.22116e-06


DD  step 93809999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       93810000   187620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36991e+03    2.38586e+04    1.65980e+04    1.34924e+03   -4.32172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27514e+03    1.40836e+05    4.72576e+05   -2.77161e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95270e+04   -2.87044e+06    5.65825e+05   -2.30461e+06    1.03494e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.07964e+02    1.21190e+01    4.47508e-06


DD  step 93814999  vol min/aver 0.670  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       93815000   187630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62443e+03    2.38923e+04    1.65027e+04    1.52484e+03   -4.32839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26440e+03    1.41251e+05    4.70762e+05   -2.77142e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94192e+04   -2.87163e+06    5.65537e+05   -2.30610e+06    1.03502e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.07935e+02   -8.60683e+01    4.31575e-06


DD  step 93819999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       93820000   187640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33936e+03    2.39925e+04    1.67066e+04    1.45936e+03   -4.29628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28485e+03    1.41571e+05    4.72822e+05   -2.77148e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95109e+04   -2.87010e+06    5.64635e+05   -2.30547e+06    1.03508e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.07944e+02    4.11658e+01    4.46565e-06


DD  step 93824999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       93825000   187650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24427e+03    2.42057e+04    1.65837e+04    1.38553e+03   -4.39590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31098e+03    1.41843e+05    4.70429e+05   -2.76738e+04   -3.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95202e+04   -2.86982e+06    5.66566e+05   -2.30325e+06    1.03515e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.07330e+02   -2.27722e+01    4.33202e-06


DD  step 93829999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       93830000   187660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37426e+03    2.37180e+04    1.65693e+04    1.43687e+03   -4.33181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38486e+03    1.41055e+05    4.70355e+05   -2.76871e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95814e+04   -2.87106e+06    5.64594e+05   -2.30647e+06    1.03521e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.07529e+02   -3.39942e+01    4.35591e-06


DD  step 93834999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       93835000   187670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33921e+03    2.36230e+04    1.65195e+04    1.51960e+03   -4.32285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24967e+03    1.41326e+05    4.71527e+05   -2.77286e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92671e+04   -2.87154e+06    5.64343e+05   -2.30720e+06    1.03528e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.08151e+02   -1.55454e+01    4.27858e-06


DD  step 93839999  vol min/aver 0.667  load imb.: force  1.9%  pme mesh/force 0.545
           Step           Time
       93840000   187680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47369e+03    2.37787e+04    1.64431e+04    1.42574e+03   -4.21533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33801e+03    1.41270e+05    4.73937e+05   -2.77207e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94240e+04   -2.87083e+06    5.65597e+05   -2.30523e+06    1.03535e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.08032e+02    5.10700e+01    4.34344e-06


DD  step 93844999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       93845000   187690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73731e+03    2.39930e+04    1.64708e+04    1.41507e+03   -4.23194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42289e+03    1.41243e+05    4.71671e+05   -2.76825e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95081e+04   -2.87035e+06    5.65751e+05   -2.30460e+06    1.03542e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.07460e+02   -4.97012e+01    4.26981e-06


DD  step 93849999  vol min/aver 0.649  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       93850000   187700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34204e+03    2.39384e+04    1.65271e+04    1.47679e+03   -4.16071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32649e+03    1.41046e+05    4.70865e+05   -2.76652e+04   -3.52410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96245e+04   -2.86678e+06    5.64387e+05   -2.30239e+06    1.03548e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09372e+02   -2.07202e+02   -1.44696e+01    4.31964e-06


DD  step 93854999  vol min/aver 0.638  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       93855000   187710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39147e+03    2.38703e+04    1.66489e+04    1.38608e+03   -4.27198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31435e+03    1.41083e+05    4.74465e+05   -2.77263e+04   -3.53316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95203e+04   -2.87248e+06    5.63023e+05   -2.30946e+06    1.03555e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08624e+02   -2.08116e+02    5.02598e+01    4.30365e-06


DD  step 93859999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       93860000   187720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49632e+03    2.41197e+04    1.64894e+04    1.48478e+03   -4.18967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19622e+03    1.41409e+05    4.69862e+05   -2.76730e+04   -3.52546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94914e+04   -2.86877e+06    5.64870e+05   -2.30390e+06    1.03561e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.07317e+02   -8.16742e+01    4.38628e-06


DD  step 93864999  vol min/aver 0.651  load imb.: force  9.1%  pme mesh/force 0.682
           Step           Time
       93865000   187730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79462e+03    2.40784e+04    1.64714e+04    1.40453e+03   -4.35905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05753e+03    1.41109e+05    4.71134e+05   -2.77124e+04   -3.52960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95018e+04   -2.87212e+06    5.67791e+05   -2.30432e+06    1.03568e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11238e+02   -2.07908e+02   -5.23422e+01    4.54863e-06


DD  step 93869999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       93870000   187740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48846e+03    2.39688e+04    1.66307e+04    1.37517e+03   -4.28122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37145e+03    1.41266e+05    4.73484e+05   -2.77445e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95195e+04   -2.87207e+06    5.65519e+05   -2.30655e+06    1.03575e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.08389e+02    6.01467e+01    4.39228e-06


DD  step 93874999  vol min/aver 0.634  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       93875000   187750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63894e+03    2.36616e+04    1.65295e+04    1.43207e+03   -4.34179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33265e+03    1.41591e+05    4.72046e+05   -2.77099e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92974e+04   -2.86917e+06    5.64689e+05   -2.30448e+06    1.03582e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.07870e+02    1.02198e+01    4.27887e-06


DD  step 93879999  vol min/aver 0.634  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       93880000   187760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32667e+03    2.39574e+04    1.64153e+04    1.47126e+03   -4.33362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27527e+03    1.41695e+05    4.76378e+05   -2.77439e+04   -3.53894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93843e+04   -2.87612e+06    5.64050e+05   -2.31207e+06    1.03589e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09187e+02   -2.08380e+02    6.51404e+01    4.35858e-06


DD  step 93884999  vol min/aver 0.646  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       93885000   187770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60651e+03    2.40649e+04    1.66999e+04    1.46061e+03   -4.41250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19198e+03    1.41761e+05    4.69484e+05   -2.77368e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95078e+04   -2.86968e+06    5.63141e+05   -2.30654e+06    1.03595e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08688e+02   -2.08273e+02   -5.04034e+01    4.35253e-06

Writing checkpoint, step 93885400 at Fri Sep 15 00:01:54 2023



DD  step 93889999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       93890000   187780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52664e+03    2.38583e+04    1.66099e+04    1.38300e+03   -4.31470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22557e+03    1.41468e+05    4.71561e+05   -2.77048e+04   -3.52832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94428e+04   -2.87027e+06    5.65376e+05   -2.30489e+06    1.03601e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.07794e+02   -3.88863e+01    4.24638e-06


DD  step 93894999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       93895000   187790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60695e+03    2.41673e+04    1.65503e+04    1.41557e+03   -4.40592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15928e+03    1.41002e+05    4.73330e+05   -2.77235e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93425e+04   -2.87162e+06    5.68103e+05   -2.30352e+06    1.03608e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11409e+02   -2.08074e+02   -2.24728e+01    4.23852e-06


DD  step 93899999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       93900000   187800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60547e+03    2.40068e+04    1.66718e+04    1.41370e+03   -4.37958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27926e+03    1.41544e+05    4.74027e+05   -2.77545e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93934e+04   -2.86960e+06    5.65362e+05   -2.30424e+06    1.03615e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.08540e+02    8.03437e+01    4.30122e-06


DD  step 93904999  vol min/aver 0.629  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       93905000   187810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66538e+03    2.39916e+04    1.65403e+04    1.33554e+03   -4.27849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37114e+03    1.41737e+05    4.73315e+05   -2.76982e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95765e+04   -2.87062e+06    5.66276e+05   -2.30434e+06    1.03622e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.07695e+02    4.17245e+01    4.27379e-06


DD  step 93909999  vol min/aver 0.665  load imb.: force  4.4%  pme mesh/force 0.587
           Step           Time
       93910000   187820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49944e+03    2.38094e+04    1.64226e+04    1.47617e+03   -4.32111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31218e+03    1.41595e+05    4.75470e+05   -2.77603e+04   -3.53514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92959e+04   -2.87334e+06    5.63468e+05   -2.30987e+06    1.03628e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08868e+02   -2.08627e+02    5.38302e+01    4.33390e-06


DD  step 93914999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       93915000   187830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57689e+03    2.38671e+04    1.65225e+04    1.51856e+03   -4.18045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22734e+03    1.41014e+05    4.71294e+05   -2.76973e+04   -3.52601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94073e+04   -2.86846e+06    5.66476e+05   -2.30199e+06    1.03635e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.07681e+02   -8.40251e+00    4.34973e-06


DD  step 93919999  vol min/aver 0.683  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       93920000   187840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46944e+03    2.40208e+04    1.66455e+04    1.45086e+03   -4.27432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33692e+03    1.41227e+05    4.72611e+05   -2.77429e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93587e+04   -2.87280e+06    5.64293e+05   -2.30851e+06    1.03642e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.08365e+02    2.19761e+01    4.35085e-06


DD  step 93924999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       93925000   187850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51125e+03    2.37736e+04    1.68076e+04    1.36522e+03   -4.38190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34667e+03    1.41624e+05    4.72348e+05   -2.77272e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93999e+04   -2.87056e+06    5.64934e+05   -2.30562e+06    1.03648e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09671e+02   -2.08130e+02    8.70906e+00    4.32471e-06


DD  step 93929999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       93930000   187860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79389e+03    2.37943e+04    1.65778e+04    1.35662e+03   -4.17110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16526e+03    1.41308e+05    4.72402e+05   -2.76599e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96122e+04   -2.86866e+06    5.65153e+05   -2.30351e+06    1.03655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.07122e+02   -4.03284e+01    4.27392e-06


DD  step 93934999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       93935000   187870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78707e+03    2.36726e+04    1.65371e+04    1.41479e+03   -4.22631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24277e+03    1.41006e+05    4.72798e+05   -2.76950e+04   -3.52998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93381e+04   -2.87110e+06    5.63067e+05   -2.30804e+06    1.03662e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08648e+02   -2.07647e+02   -4.19418e+01    4.19715e-06


DD  step 93939999  vol min/aver 0.669  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       93940000   187880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66844e+03    2.36872e+04    1.64609e+04    1.38081e+03   -4.27418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33015e+03    1.41167e+05    4.71570e+05   -2.76678e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.86946e+06    5.64472e+05   -2.30499e+06    1.03668e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.07240e+02   -1.37673e+01    4.34043e-06


DD  step 93944999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       93945000   187890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70893e+03    2.40099e+04    1.66010e+04    1.43141e+03   -4.32276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34932e+03    1.40983e+05    4.75134e+05   -2.76844e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95483e+04   -2.86764e+06    5.65982e+05   -2.30166e+06    1.03675e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.07488e+02    1.14981e+02    4.38899e-06


DD  step 93949999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       93950000   187900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32735e+03    2.40184e+04    1.64731e+04    1.49488e+03   -4.32923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33774e+03    1.41873e+05    4.71563e+05   -2.77319e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95320e+04   -2.87327e+06    5.66489e+05   -2.30678e+06    1.03682e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.08200e+02    1.48648e+01    4.46452e-06


DD  step 93954999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       93955000   187910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62717e+03    2.38019e+04    1.65822e+04    1.42554e+03   -4.26807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26248e+03    1.41048e+05    4.73630e+05   -2.77362e+04   -3.53266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93579e+04   -2.87293e+06    5.62192e+05   -2.31074e+06    1.03688e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08169e+02   -2.08264e+02    8.01071e+00    4.31927e-06


DD  step 93959999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       93960000   187920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31536e+03    2.39325e+04    1.66278e+04    1.42591e+03   -4.14929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23104e+03    1.41552e+05    4.76688e+05   -2.77407e+04   -3.53517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94086e+04   -2.87188e+06    5.64370e+05   -2.30751e+06    1.03695e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09362e+02   -2.08333e+02    1.14548e+02    4.27639e-06


DD  step 93964999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       93965000   187930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44946e+03    2.38538e+04    1.66194e+04    1.32698e+03   -4.25406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17443e+03    1.41358e+05    4.73585e+05   -2.76653e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93919e+04   -2.87100e+06    5.65484e+05   -2.30552e+06    1.03701e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.07202e+02   -4.02359e+01    4.59266e-06


DD  step 93969999  vol min/aver 0.660  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       93970000   187940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43623e+03    2.40892e+04    1.67043e+04    1.47119e+03   -4.36068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22127e+03    1.41171e+05    4.69675e+05   -2.76802e+04   -3.52636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96675e+04   -2.86996e+06    5.67070e+05   -2.30289e+06    1.03708e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.07426e+02   -4.80542e+01    4.33794e-06


DD  step 93974999  vol min/aver 0.656  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       93975000   187950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24210e+03    2.37193e+04    1.65774e+04    1.39903e+03   -4.26460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26602e+03    1.41693e+05    4.76353e+05   -2.77222e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94228e+04   -2.87024e+06    5.64779e+05   -2.30546e+06    1.03715e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.08054e+02    1.26774e+02    4.35916e-06


DD  step 93979999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       93980000   187960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34912e+03    2.34499e+04    1.64185e+04    1.47442e+03   -4.33316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24047e+03    1.41703e+05    4.71794e+05   -2.77115e+04   -3.52972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93686e+04   -2.87197e+06    5.63422e+05   -2.30855e+06    1.03721e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08843e+02   -2.07895e+02   -5.33287e+01    4.29494e-06


DD  step 93984999  vol min/aver 0.666  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       93985000   187970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55998e+03    2.45261e+04    1.66957e+04    1.42844e+03   -4.30834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15943e+03    1.41113e+05    4.73525e+05   -2.77759e+04   -3.52967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94084e+04   -2.86934e+06    5.66121e+05   -2.30322e+06    1.03729e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.08860e+02    8.35335e+01    4.16470e-06


DD  step 93989999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       93990000   187980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81196e+03    2.42442e+04    1.66583e+04    1.40398e+03   -4.28171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21542e+03    1.40431e+05    4.69852e+05   -2.77077e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94860e+04   -2.87262e+06    5.65315e+05   -2.30731e+06    1.03735e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.07837e+02   -1.09331e+02    4.25164e-06


DD  step 93994999  vol min/aver 0.654  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       93995000   187990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68235e+03    2.43182e+04    1.66273e+04    1.40151e+03   -4.28022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09989e+03    1.40957e+05    4.71105e+05   -2.77207e+04   -3.52435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97058e+04   -2.86645e+06    5.65514e+05   -2.30094e+06    1.03742e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.08032e+02   -2.87755e+01    4.22431e-06


DD  step 93999999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       94000000   188000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61096e+03    2.45319e+04    1.65219e+04    1.39306e+03   -4.36962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21388e+03    1.41404e+05    4.73940e+05   -2.76729e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94869e+04   -2.86707e+06    5.66754e+05   -2.30031e+06    1.03748e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.07316e+02    5.63933e+01    4.36019e-06


DD  step 94004999  vol min/aver 0.654  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       94005000   188010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49180e+03    2.38818e+04    1.66570e+04    1.42573e+03   -4.41189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21043e+03    1.41242e+05    4.72797e+05   -2.76845e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93744e+04   -2.87325e+06    5.65553e+05   -2.30770e+06    1.03755e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.07490e+02   -3.56179e+01    4.27316e-06


DD  step 94009999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       94010000   188020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51063e+03    2.39530e+04    1.67229e+04    1.52323e+03   -4.41220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29553e+03    1.42109e+05    4.73737e+05   -2.76956e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92719e+04   -2.86974e+06    5.65831e+05   -2.30391e+06    1.03761e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07656e+02    2.85582e+01    4.25487e-06


DD  step 94014999  vol min/aver 0.690  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       94015000   188030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34577e+03    2.36697e+04    1.64158e+04    1.44812e+03   -4.20516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12741e+03    1.41569e+05    4.68913e+05   -2.77179e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94076e+04   -2.87282e+06    5.62962e+05   -2.30986e+06    1.03768e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08590e+02   -2.07991e+02   -1.13161e+02    4.26487e-06

Writing checkpoint, step 94015550 at Fri Sep 15 00:16:54 2023



DD  step 94019999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       94020000   188040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67913e+03    2.37251e+04    1.66838e+04    1.52813e+03   -4.34206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16264e+03    1.41252e+05    4.74082e+05   -2.77291e+04   -3.52997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95851e+04   -2.86934e+06    5.65454e+05   -2.30389e+06    1.03775e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.08158e+02    2.02560e+01    4.22353e-06


DD  step 94024999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       94025000   188050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23805e+03    2.35356e+04    1.65551e+04    1.44552e+03   -4.41946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30890e+03    1.41922e+05    4.72997e+05   -2.76727e+04   -3.53086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92810e+04   -2.87167e+06    5.65805e+05   -2.30587e+06    1.03781e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.07314e+02    3.49111e+01    4.35869e-06


DD  step 94029999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       94030000   188060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42261e+03    2.39881e+04    1.67875e+04    1.53693e+03   -4.30900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23807e+03    1.41551e+05    4.69522e+05   -2.76766e+04   -3.52419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94646e+04   -2.86766e+06    5.65674e+05   -2.30199e+06    1.03788e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.07372e+02   -5.92718e+01    4.33305e-06


DD  step 94034999  vol min/aver 0.671  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       94035000   188070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71931e+03    2.39567e+04    1.67526e+04    1.41003e+03   -4.20402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18077e+03    1.41454e+05    4.69352e+05   -2.77155e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95385e+04   -2.87135e+06    5.64923e+05   -2.30643e+06    1.03795e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.07954e+02   -6.70064e+01    4.34939e-06


DD  step 94039999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       94040000   188080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45257e+03    2.40276e+04    1.64916e+04    1.35090e+03   -4.25455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23270e+03    1.41378e+05    4.72804e+05   -2.77594e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93175e+04   -2.87097e+06    5.66561e+05   -2.30441e+06    1.03801e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.08613e+02    4.40618e+01    4.39411e-06


DD  step 94044999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       94045000   188090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49707e+03    2.42007e+04    1.64407e+04    1.40482e+03   -4.24454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34874e+03    1.41180e+05    4.74082e+05   -2.77048e+04   -3.53301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94955e+04   -2.87230e+06    5.65172e+05   -2.30713e+06    1.03808e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.07794e+02    2.21404e+01    4.39773e-06


DD  step 94049999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       94050000   188100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67590e+03    2.43558e+04    1.66598e+04    1.45746e+03   -4.24529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28478e+03    1.41243e+05    4.75046e+05   -2.76917e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96265e+04   -2.86805e+06    5.63485e+05   -2.30456e+06    1.03815e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08877e+02   -2.07598e+02    1.17242e+02    4.29594e-06


DD  step 94054999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       94055000   188110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52391e+03    2.41171e+04    1.64608e+04    1.40946e+03   -4.28896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19063e+03    1.41438e+05    4.70956e+05   -2.76927e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97300e+04   -2.87044e+06    5.64225e+05   -2.30621e+06    1.03821e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07613e+02   -4.37109e+01    4.30476e-06


DD  step 94059999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       94060000   188120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64140e+03    2.41884e+04    1.64452e+04    1.40728e+03   -4.25288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27718e+03    1.41857e+05    4.75639e+05   -2.77099e+04   -3.53311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93075e+04   -2.87031e+06    5.68436e+05   -2.30187e+06    1.03828e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11591e+02   -2.07870e+02    1.19210e+02    4.17690e-06


DD  step 94064999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       94065000   188130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67035e+03    2.39014e+04    1.65953e+04    1.43499e+03   -4.43151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22892e+03    1.41760e+05    4.73480e+05   -2.76742e+04   -3.52941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94248e+04   -2.86902e+06    5.65775e+05   -2.30325e+06    1.03834e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.07336e+02    9.00003e+00    4.26814e-06


DD  step 94069999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       94070000   188140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31140e+03    2.37166e+04    1.65410e+04    1.46897e+03   -4.40435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17015e+03    1.41420e+05    4.75028e+05   -2.76572e+04   -3.53322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94964e+04   -2.87213e+06    5.64667e+05   -2.30746e+06    1.03841e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.07082e+02    6.45027e+00    4.34959e-06


DD  step 94074999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       94075000   188150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46575e+03    2.42739e+04    1.65953e+04    1.45374e+03   -4.40633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31857e+03    1.42208e+05    4.74483e+05   -2.77450e+04   -3.53293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94234e+04   -2.87086e+06    5.68830e+05   -2.30203e+06    1.03848e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11807e+02   -2.08396e+02    9.13637e+01    4.23015e-06


DD  step 94079999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       94080000   188160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54107e+03    2.41496e+04    1.65181e+04    1.51832e+03   -4.27414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24558e+03    1.41258e+05    4.73226e+05   -2.77206e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94956e+04   -2.86740e+06    5.64370e+05   -2.30303e+06    1.03855e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09362e+02   -2.08031e+02    2.89435e+01    4.23416e-06


DD  step 94084999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       94085000   188170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38218e+03    2.46686e+04    1.67455e+04    1.44973e+03   -4.36480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25706e+03    1.41490e+05    4.71793e+05   -2.76894e+04   -3.52507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93462e+04   -2.86599e+06    5.66034e+05   -2.29996e+06    1.03861e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.07563e+02    1.81902e+01    4.22044e-06


DD  step 94089999  vol min/aver 0.659  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       94090000   188180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30717e+03    2.37738e+04    1.64422e+04    1.40541e+03   -4.30863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28092e+03    1.42054e+05    4.73975e+05   -2.77032e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94007e+04   -2.87299e+06    5.66655e+05   -2.30633e+06    1.03867e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.07770e+02    7.73006e+01    4.32168e-06


DD  step 94094999  vol min/aver 0.644  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       94095000   188190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50483e+03    2.42208e+04    1.64549e+04    1.47628e+03   -4.30929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34921e+03    1.41532e+05    4.74864e+05   -2.76647e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97221e+04   -2.86840e+06    5.66558e+05   -2.30184e+06    1.03874e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.07194e+02    1.10282e+02    4.26179e-06


DD  step 94099999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       94100000   188200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37203e+03    2.43490e+04    1.64717e+04    1.37886e+03   -4.29738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31863e+03    1.42037e+05    4.69852e+05   -2.77410e+04   -3.52461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95044e+04   -2.86736e+06    5.67637e+05   -2.29972e+06    1.03881e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11153e+02   -2.08337e+02    6.81621e+00    4.42623e-06


DD  step 94104999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       94105000   188210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57776e+03    2.38151e+04    1.65597e+04    1.40729e+03   -4.22165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11221e+03    1.41900e+05    4.74976e+05   -2.77048e+04   -3.53189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95536e+04   -2.86991e+06    5.66194e+05   -2.30372e+06    1.03887e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.07795e+02    3.90387e+01    4.26632e-06


DD  step 94109999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       94110000   188220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65360e+03    2.40336e+04    1.65464e+04    1.49741e+03   -4.29059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17441e+03    1.42053e+05    4.72607e+05   -2.77129e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95137e+04   -2.86918e+06    5.66613e+05   -2.30256e+06    1.03894e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.07915e+02    2.98054e+01    4.22263e-06


DD  step 94114999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       94115000   188230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05822e+03    2.39598e+04    1.65326e+04    1.41867e+03   -4.28729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33248e+03    1.41378e+05    4.76503e+05   -2.77485e+04   -3.53657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93768e+04   -2.87404e+06    5.64473e+05   -2.30957e+06    1.03901e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.08450e+02    9.71752e+01    4.26630e-06


DD  step 94119999  vol min/aver 0.703  load imb.: force  4.2%  pme mesh/force 0.581
           Step           Time
       94120000   188240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53289e+03    2.34389e+04    1.65409e+04    1.37588e+03   -4.25673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21397e+03    1.42023e+05    4.73956e+05   -2.77123e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92194e+04   -2.87073e+06    5.65874e+05   -2.30486e+06    1.03907e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.07906e+02   -3.24530e+01    4.24453e-06


DD  step 94124999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       94125000   188250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41102e+03    2.40486e+04    1.66092e+04    1.35172e+03   -4.40775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15487e+03    1.41543e+05    4.72492e+05   -2.77392e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93277e+04   -2.87236e+06    5.66348e+05   -2.30601e+06    1.03913e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.08310e+02    3.83757e+01    4.27248e-06


DD  step 94129999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       94130000   188260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37406e+03    2.40146e+04    1.65472e+04    1.29329e+03   -4.22908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26767e+03    1.41459e+05    4.73885e+05   -2.76963e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91938e+04   -2.87244e+06    5.65397e+05   -2.30704e+06    1.03920e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.07667e+02    3.01677e+01    4.14415e-06


DD  step 94134999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       94135000   188270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43843e+03    2.35576e+04    1.65995e+04    1.47591e+03   -4.10901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42414e+03    1.41829e+05    4.70750e+05   -2.76711e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95043e+04   -2.86959e+06    5.66043e+05   -2.30355e+06    1.03927e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.07289e+02   -1.76391e+01    4.37821e-06


DD  step 94139999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       94140000   188280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60733e+03    2.39992e+04    1.65828e+04    1.48371e+03   -4.28845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21462e+03    1.41375e+05    4.74749e+05   -2.77116e+04   -3.53230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92919e+04   -2.87100e+06    5.67595e+05   -2.30340e+06    1.03934e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11130e+02   -2.07896e+02    5.44855e+01    4.31970e-06


DD  step 94144999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       94145000   188290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60846e+03    2.35668e+04    1.65806e+04    1.37445e+03   -4.28379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28140e+03    1.41385e+05    4.74171e+05   -2.76763e+04   -3.53281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95509e+04   -2.87225e+06    5.64587e+05   -2.30766e+06    1.03940e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09481e+02   -2.07367e+02   -4.34604e+01    4.33985e-06

Writing checkpoint, step 94145900 at Fri Sep 15 00:31:54 2023



DD  step 94149999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       94150000   188300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82308e+03    2.39665e+04    1.65688e+04    1.37850e+03   -4.15345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20056e+03    1.41513e+05    4.72635e+05   -2.77378e+04   -3.53119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93517e+04   -2.87164e+06    5.65157e+05   -2.30649e+06    1.03947e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.08289e+02   -5.19825e+01    4.29484e-06


DD  step 94154999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       94155000   188310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42091e+03    2.41295e+04    1.67591e+04    1.44061e+03   -4.24532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28531e+03    1.41618e+05    4.72685e+05   -2.76931e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95702e+04   -2.86951e+06    5.64855e+05   -2.30465e+06    1.03954e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.07619e+02   -7.28073e-01    4.46478e-06


DD  step 94159999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       94160000   188320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49417e+03    2.41449e+04    1.65143e+04    1.42258e+03   -4.23912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26116e+03    1.41234e+05    4.74453e+05   -2.77117e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94149e+04   -2.87206e+06    5.63356e+05   -2.30870e+06    1.03961e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08807e+02   -2.07897e+02    4.93382e+01    4.26784e-06


DD  step 94164999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       94165000   188330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46962e+03    2.42717e+04    1.64719e+04    1.46929e+03   -4.23242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39728e+03    1.41818e+05    4.71597e+05   -2.77404e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95337e+04   -2.86690e+06    5.66131e+05   -2.30077e+06    1.03967e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.08329e+02    4.30765e+01    4.36762e-06


DD  step 94169999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       94170000   188340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49866e+03    2.40791e+04    1.68080e+04    1.36625e+03   -4.38744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25526e+03    1.41570e+05    4.73009e+05   -2.77217e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94788e+04   -2.87018e+06    5.65191e+05   -2.30499e+06    1.03974e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.08048e+02    2.98698e+01    4.29528e-06


DD  step 94174999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       94175000   188350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42058e+03    2.40585e+04    1.65212e+04    1.53171e+03   -4.38391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24416e+03    1.41645e+05    4.75552e+05   -2.77381e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93352e+04   -2.87074e+06    5.64768e+05   -2.30597e+06    1.03980e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.08294e+02    9.93449e+01    4.21017e-06


DD  step 94179999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       94180000   188360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59097e+03    2.41632e+04    1.66376e+04    1.47727e+03   -4.26615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39212e+03    1.41569e+05    4.71942e+05   -2.77150e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94902e+04   -2.86582e+06    5.67079e+05   -2.29874e+06    1.03987e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.07947e+02    4.47489e+01    4.30312e-06


DD  step 94184999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       94185000   188370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44553e+03    2.37092e+04    1.66499e+04    1.40489e+03   -4.35052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16615e+03    1.41540e+05    4.72265e+05   -2.77576e+04   -3.53289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94039e+04   -2.87442e+06    5.65957e+05   -2.30846e+06    1.03993e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.08586e+02   -3.73686e+01    4.24572e-06


DD  step 94189999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       94190000   188380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59516e+03    2.42919e+04    1.63969e+04    1.32846e+03   -4.27713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25318e+03    1.41107e+05    4.73407e+05   -2.77230e+04   -3.53448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94873e+04   -2.87461e+06    5.65269e+05   -2.30934e+06    1.04001e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08066e+02    8.50250e-01    4.35141e-06


DD  step 94194999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       94195000   188390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50526e+03    2.35182e+04    1.65902e+04    1.47603e+03   -4.27141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32801e+03    1.42104e+05    4.72693e+05   -2.77130e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93338e+04   -2.87352e+06    5.64935e+05   -2.30858e+06    1.04007e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.07917e+02   -1.82156e+01    4.20035e-06


DD  step 94199999  vol min/aver 0.673  load imb.: force  1.9%  pme mesh/force 0.561
           Step           Time
       94200000   188400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70840e+03    2.42496e+04    1.64384e+04    1.58094e+03   -4.24213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13616e+03    1.41735e+05    4.70907e+05   -2.76702e+04   -3.52733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95788e+04   -2.86891e+06    5.65945e+05   -2.30296e+06    1.04014e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.07275e+02   -7.83925e+01    4.24233e-06


DD  step 94204999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       94205000   188410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27083e+03    2.41758e+04    1.66153e+04    1.44569e+03   -4.27881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29472e+03    1.42260e+05    4.71833e+05   -2.77126e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94023e+04   -2.87013e+06    5.63394e+05   -2.30674e+06    1.04021e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08827e+02   -2.07911e+02   -2.71620e+00    4.30642e-06


DD  step 94209999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       94210000   188420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79253e+03    2.41047e+04    1.65685e+04    1.39112e+03   -4.36669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16501e+03    1.41149e+05    4.73841e+05   -2.76782e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93682e+04   -2.86986e+06    5.65581e+05   -2.30428e+06    1.04027e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.07395e+02   -5.74510e+00    4.30174e-06


DD  step 94214999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       94215000   188430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51820e+03    2.40252e+04    1.64544e+04    1.35079e+03   -4.22287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21521e+03    1.41340e+05    4.73470e+05   -2.77518e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92469e+04   -2.86926e+06    5.67850e+05   -2.30141e+06    1.04033e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11270e+02   -2.08499e+02    7.40271e+01    4.37628e-06


DD  step 94219999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       94220000   188440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52526e+03    2.37154e+04    1.65377e+04    1.46476e+03   -4.28990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18969e+03    1.42007e+05    4.69718e+05   -2.77493e+04   -3.52675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91219e+04   -2.87051e+06    5.66130e+05   -2.30438e+06    1.04040e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.08462e+02   -7.01223e+01    4.25599e-06


DD  step 94224999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       94225000   188450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69016e+03    2.36884e+04    1.66134e+04    1.48473e+03   -4.32677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21565e+03    1.41822e+05    4.71742e+05   -2.77063e+04   -3.52610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92679e+04   -2.86761e+06    5.65686e+05   -2.30193e+06    1.04047e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.07817e+02    3.11079e+00    4.26623e-06


DD  step 94229999  vol min/aver 0.653  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       94230000   188460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71693e+03    2.38040e+04    1.65519e+04    1.42934e+03   -4.26073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27715e+03    1.41459e+05    4.73296e+05   -2.77651e+04   -3.53513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95087e+04   -2.87511e+06    5.65386e+05   -2.30972e+06    1.04054e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.08699e+02   -1.06865e+01    4.25388e-06


DD  step 94234999  vol min/aver 0.652  load imb.: force  1.7%  pme mesh/force 0.565
           Step           Time
       94235000   188470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36374e+03    2.45805e+04    1.65219e+04    1.49295e+03   -4.23128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24699e+03    1.41375e+05    4.71166e+05   -2.77233e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92893e+04   -2.87044e+06    5.68335e+05   -2.30211e+06    1.04060e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11536e+02   -2.08071e+02   -3.58783e+01    4.27400e-06


DD  step 94239999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.588
           Step           Time
       94240000   188480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49924e+03    2.41052e+04    1.66217e+04    1.39338e+03   -4.32062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38256e+03    1.41378e+05    4.71397e+05   -2.76961e+04   -3.52755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92055e+04   -2.86959e+06    5.66485e+05   -2.30310e+06    1.04067e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.07664e+02   -3.79408e+00    4.28793e-06


DD  step 94244999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       94245000   188490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59041e+03    2.41064e+04    1.64906e+04    1.44948e+03   -4.19999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19945e+03    1.41541e+05    4.74552e+05   -2.77122e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95214e+04   -2.87060e+06    5.65908e+05   -2.30469e+06    1.04074e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.07905e+02    6.30021e+01    4.31864e-06


DD  step 94249999  vol min/aver 0.648  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       94250000   188500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98197e+03    2.40553e+04    1.65350e+04    1.42024e+03   -4.27111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23983e+03    1.40814e+05    4.69406e+05   -2.77186e+04   -3.52554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94984e+04   -2.86958e+06    5.64937e+05   -2.30464e+06    1.04080e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.08001e+02   -1.06012e+02    4.33748e-06


DD  step 94254999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       94255000   188510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39880e+03    2.43269e+04    1.66112e+04    1.35633e+03   -4.33792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32733e+03    1.41304e+05    4.72800e+05   -2.77425e+04   -3.52916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94831e+04   -2.86963e+06    5.65186e+05   -2.30444e+06    1.04087e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.08359e+02    5.29229e+01    4.30770e-06


DD  step 94259999  vol min/aver 0.655  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       94260000   188520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74096e+03    2.37991e+04    1.66155e+04    1.50682e+03   -4.21129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43221e+03    1.41162e+05    4.70485e+05   -2.76592e+04   -3.52421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95626e+04   -2.86677e+06    5.66903e+05   -2.29987e+06    1.04094e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.07111e+02   -4.89968e+01    4.37875e-06


DD  step 94264999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       94265000   188530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62461e+03    2.34487e+04    1.66714e+04    1.34677e+03   -4.21078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39339e+03    1.41401e+05    4.75956e+05   -2.77460e+04   -3.53547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94334e+04   -2.87315e+06    5.64833e+05   -2.30832e+06    1.04100e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.08412e+02    5.23978e+01    4.51497e-06


DD  step 94269999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       94270000   188540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47459e+03    2.39959e+04    1.63380e+04    1.34975e+03   -4.24119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31164e+03    1.40944e+05    4.73096e+05   -2.76971e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94898e+04   -2.87126e+06    5.65231e+05   -2.30603e+06    1.04107e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.07678e+02    4.05994e+01    4.28801e-06


DD  step 94274999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       94275000   188550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49452e+03    2.40847e+04    1.66615e+04    1.41372e+03   -4.27739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27883e+03    1.41271e+05    4.72967e+05   -2.76932e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93992e+04   -2.86998e+06    5.64835e+05   -2.30515e+06    1.04114e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.07621e+02    9.06091e+00    4.22626e-06

Writing checkpoint, step 94276250 at Fri Sep 15 00:46:54 2023



DD  step 94279999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       94280000   188560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44458e+03    2.35711e+04    1.66493e+04    1.41572e+03   -4.28037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27988e+03    1.41338e+05    4.70692e+05   -2.77083e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94445e+04   -2.87437e+06    5.64227e+05   -2.31014e+06    1.04120e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.07846e+02   -1.28317e+02    4.10636e-06


DD  step 94284999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       94285000   188570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63545e+03    2.39889e+04    1.66718e+04    1.43781e+03   -4.31668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27662e+03    1.41470e+05    4.70725e+05   -2.77201e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91986e+04   -2.86994e+06    5.66010e+05   -2.30393e+06    1.04127e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.08024e+02   -6.31465e+01    4.27967e-06


DD  step 94289999  vol min/aver 0.640  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       94290000   188580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54762e+03    2.42351e+04    1.63808e+04    1.47657e+03   -4.23773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23081e+03    1.41173e+05    4.72813e+05   -2.77244e+04   -3.53084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93659e+04   -2.87158e+06    5.64617e+05   -2.30696e+06    1.04134e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.08088e+02    3.12889e+01    4.30776e-06


DD  step 94294999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       94295000   188590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46746e+03    2.39800e+04    1.66571e+04    1.43935e+03   -4.13010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27598e+03    1.41336e+05    4.73162e+05   -2.77458e+04   -3.53242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94386e+04   -2.87254e+06    5.67615e+05   -2.30492e+06    1.04140e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.08410e+02    3.78108e+01    4.31190e-06


DD  step 94299999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       94300000   188600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37982e+03    2.37923e+04    1.66421e+04    1.35409e+03   -4.37810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30536e+03    1.41615e+05    4.71862e+05   -2.76931e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92551e+04   -2.87161e+06    5.63389e+05   -2.30822e+06    1.04147e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08825e+02   -2.07619e+02   -3.28473e+01    4.21077e-06


DD  step 94304999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       94305000   188610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37256e+03    2.42496e+04    1.65135e+04    1.37262e+03   -4.18917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26972e+03    1.41677e+05    4.72543e+05   -2.77135e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.99124e+04   -2.86912e+06    5.66004e+05   -2.30311e+06    1.04154e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.07925e+02    2.01272e+01    4.41864e-06


DD  step 94309999  vol min/aver 0.655  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       94310000   188620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39041e+03    2.36958e+04    1.65605e+04    1.41133e+03   -4.26991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28487e+03    1.41786e+05    4.73516e+05   -2.77408e+04   -3.53195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92442e+04   -2.87207e+06    5.65600e+05   -2.30647e+06    1.04160e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.08334e+02    3.91211e+01    4.23520e-06


DD  step 94314999  vol min/aver 0.644  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       94315000   188630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52674e+03    2.43559e+04    1.65620e+04    1.40312e+03   -4.32669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22731e+03    1.41493e+05    4.72128e+05   -2.77063e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94901e+04   -2.87009e+06    5.66552e+05   -2.30354e+06    1.04167e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.07817e+02   -6.83008e+01    4.22894e-06


DD  step 94319999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       94320000   188640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43377e+03    2.38430e+04    1.65265e+04    1.38939e+03   -4.28015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22892e+03    1.42013e+05    4.71707e+05   -2.77271e+04   -3.52807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94365e+04   -2.86950e+06    5.66436e+05   -2.30306e+06    1.04174e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.08128e+02    1.30280e+01    4.22212e-06


DD  step 94324999  vol min/aver 0.670  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       94325000   188650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56863e+03    2.38300e+04    1.66441e+04    1.46668e+03   -4.09191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17988e+03    1.41572e+05    4.76331e+05   -2.77097e+04   -3.53469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95764e+04   -2.87133e+06    5.64504e+05   -2.30682e+06    1.04181e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.07868e+02    3.58213e+01    4.38324e-06


DD  step 94329999  vol min/aver 0.662  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       94330000   188660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63383e+03    2.39559e+04    1.65860e+04    1.43449e+03   -4.25142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23062e+03    1.41401e+05    4.74140e+05   -2.77509e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94672e+04   -2.87263e+06    5.66736e+05   -2.30590e+06    1.04187e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.08485e+02    4.16791e+01    4.28054e-06


DD  step 94334999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       94335000   188670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59473e+03    2.38207e+04    1.63246e+04    1.38970e+03   -4.34149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37620e+03    1.41629e+05    4.73206e+05   -2.77172e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94325e+04   -2.86942e+06    5.65953e+05   -2.30346e+06    1.04193e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.07980e+02    4.71704e+01    4.28206e-06


DD  step 94339999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       94340000   188680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51890e+03    2.37802e+04    1.63766e+04    1.39388e+03   -4.22455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34783e+03    1.42163e+05    4.70345e+05   -2.77286e+04   -3.52943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93944e+04   -2.87207e+06    5.65643e+05   -2.30642e+06    1.04200e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.08150e+02    8.18724e+00    4.29723e-06


DD  step 94344999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       94345000   188690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59752e+03    2.40436e+04    1.66372e+04    1.46896e+03   -4.31459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17547e+03    1.41390e+05    4.74577e+05   -2.77065e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94483e+04   -2.87045e+06    5.65287e+05   -2.30516e+06    1.04206e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.07819e+02    7.92570e+01    4.27362e-06


DD  step 94349999  vol min/aver 0.669  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       94350000   188700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46626e+03    2.39995e+04    1.65276e+04    1.37595e+03   -4.13978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16857e+03    1.41935e+05    4.70325e+05   -2.76793e+04   -3.52654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95340e+04   -2.86902e+06    5.66286e+05   -2.30274e+06    1.04214e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.07413e+02   -6.63999e+01    4.24743e-06


DD  step 94354999  vol min/aver 0.644  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       94355000   188710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68717e+03    2.43386e+04    1.65708e+04    1.34319e+03   -4.08976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24470e+03    1.41505e+05    4.73399e+05   -2.77255e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92830e+04   -2.86932e+06    5.66092e+05   -2.30323e+06    1.04220e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10306e+02   -2.08104e+02    2.41656e+01    4.25192e-06


DD  step 94359999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       94360000   188720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60950e+03    2.37902e+04    1.63005e+04    1.37993e+03   -4.20330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24419e+03    1.41183e+05    4.72632e+05   -2.76646e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95304e+04   -2.87096e+06    5.64647e+05   -2.30632e+06    1.04227e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.07192e+02   -5.11538e+01    4.25411e-06


DD  step 94364999  vol min/aver 0.685  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       94365000   188730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43655e+03    2.41262e+04    1.64539e+04    1.41510e+03   -4.26069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23508e+03    1.41255e+05    4.72540e+05   -2.77376e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94871e+04   -2.86943e+06    5.66242e+05   -2.30319e+06    1.04233e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.08286e+02    6.01657e+00    4.39956e-06


DD  step 94369999  vol min/aver 0.658  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       94370000   188740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78435e+03    2.40277e+04    1.65308e+04    1.40540e+03   -4.24326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12797e+03    1.41238e+05    4.71061e+05   -2.76760e+04   -3.52724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93233e+04   -2.86966e+06    5.66736e+05   -2.30292e+06    1.04240e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.07363e+02   -7.35026e+01    4.18939e-06


DD  step 94374999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       94375000   188750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61390e+03    2.42400e+04    1.65350e+04    1.47438e+03   -4.22499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24327e+03    1.41228e+05    4.72271e+05   -2.77020e+04   -3.53178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93089e+04   -2.87279e+06    5.65848e+05   -2.30694e+06    1.04247e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.07752e+02   -7.86705e+01    4.22307e-06


DD  step 94379999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       94380000   188760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60980e+03    2.37876e+04    1.64699e+04    1.50380e+03   -4.33549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16522e+03    1.41347e+05    4.69895e+05   -2.77029e+04   -3.52630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94950e+04   -2.87006e+06    5.63178e+05   -2.30688e+06    1.04254e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08709e+02   -2.07766e+02   -8.48838e+01    4.10212e-06


DD  step 94384999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       94385000   188770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87837e+03    2.38493e+04    1.67278e+04    1.48999e+03   -4.43981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13841e+03    1.41314e+05    4.71778e+05   -2.77092e+04   -3.52741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94941e+04   -2.86889e+06    5.66077e+05   -2.30281e+06    1.04260e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.07860e+02   -2.38231e+01    4.31030e-06


DD  step 94389999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       94390000   188780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24932e+03    2.41332e+04    1.64194e+04    1.50979e+03   -4.40906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14165e+03    1.42085e+05    4.69890e+05   -2.77215e+04   -3.52566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93503e+04   -2.86901e+06    5.66131e+05   -2.30288e+06    1.04267e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.08044e+02   -1.68364e+01    4.17758e-06


DD  step 94394999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       94395000   188790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43006e+03    2.37437e+04    1.66289e+04    1.39882e+03   -4.35828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25099e+03    1.41694e+05    4.70303e+05   -2.77555e+04   -3.52903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91376e+04   -2.87255e+06    5.64728e+05   -2.30782e+06    1.04273e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.08554e+02   -8.26830e+01    4.24921e-06


DD  step 94399999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       94400000   188800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75475e+03    2.39900e+04    1.65406e+04    1.49158e+03   -4.36704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26892e+03    1.41002e+05    4.69229e+05   -2.76752e+04   -3.52384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95026e+04   -2.86810e+06    5.66494e+05   -2.30161e+06    1.04280e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.07351e+02   -6.06482e+01    4.36881e-06


DD  step 94404999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       94405000   188810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68719e+03    2.40937e+04    1.64115e+04    1.31300e+03   -4.14193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26670e+03    1.41072e+05    4.71568e+05   -2.76983e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93594e+04   -2.87065e+06    5.67442e+05   -2.30320e+06    1.04287e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11046e+02   -2.07697e+02   -9.23653e+01    4.33626e-06

Writing checkpoint, step 94406250 at Fri Sep 15 01:01:54 2023



DD  step 94409999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       94410000   188820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49119e+03    2.42376e+04    1.66351e+04    1.44898e+03   -4.28203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35849e+03    1.41350e+05    4.76035e+05   -2.77216e+04   -3.53273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94422e+04   -2.86973e+06    5.64877e+05   -2.30486e+06    1.04294e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.08046e+02    1.10749e+02    4.28481e-06


DD  step 94414999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       94415000   188830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42236e+03    2.40697e+04    1.66900e+04    1.38754e+03   -4.33938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27175e+03    1.41259e+05    4.70040e+05   -2.76909e+04   -3.52538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95936e+04   -2.86868e+06    5.65994e+05   -2.30268e+06    1.04300e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07586e+02   -7.86443e+01    4.18049e-06


DD  step 94419999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       94420000   188840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66201e+03    2.37983e+04    1.64114e+04    1.34103e+03   -4.28821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27209e+03    1.41517e+05    4.71784e+05   -2.77047e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93059e+04   -2.87319e+06    5.64912e+05   -2.30828e+06    1.04307e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.07793e+02   -9.30213e+01    4.26043e-06


DD  step 94424999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       94425000   188850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35253e+03    2.35948e+04    1.65146e+04    1.42185e+03   -4.23277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33529e+03    1.41833e+05    4.75074e+05   -2.77050e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95357e+04   -2.87052e+06    5.66094e+05   -2.30442e+06    1.04313e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.07797e+02    8.16191e+01    4.23934e-06


DD  step 94429999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       94430000   188860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33765e+03    2.40729e+04    1.64535e+04    1.40965e+03   -4.25732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20126e+03    1.41516e+05    4.73572e+05   -2.77178e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95952e+04   -2.87017e+06    5.65576e+05   -2.30459e+06    1.04320e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.07989e+02    6.48988e+01    4.08575e-06


DD  step 94434999  vol min/aver 0.690  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       94435000   188870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42757e+03    2.41846e+04    1.64093e+04    1.35927e+03   -4.22215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29025e+03    1.41396e+05    4.75737e+05   -2.76981e+04   -3.53205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94865e+04   -2.86968e+06    5.67770e+05   -2.30191e+06    1.04327e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11226e+02   -2.07694e+02    7.70729e+01    4.28019e-06


DD  step 94439999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       94440000   188880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75717e+03    2.45107e+04    1.63385e+04    1.44979e+03   -4.15626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17179e+03    1.40742e+05    4.70661e+05   -2.76836e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95807e+04   -2.86966e+06    5.67549e+05   -2.30211e+06    1.04334e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11105e+02   -2.07476e+02   -9.30899e+01    4.31715e-06


DD  step 94444999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       94445000   188890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46279e+03    2.39917e+04    1.64004e+04    1.48029e+03   -4.18140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22576e+03    1.41328e+05    4.74217e+05   -2.77386e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92852e+04   -2.87367e+06    5.64689e+05   -2.30898e+06    1.04340e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.08301e+02    8.47057e+01    4.22925e-06


DD  step 94449999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       94450000   188900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34927e+03    2.40882e+04    1.65333e+04    1.43250e+03   -4.24434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38583e+03    1.41380e+05    4.72968e+05   -2.77213e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94689e+04   -2.87106e+06    5.66619e+05   -2.30444e+06    1.04347e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.08041e+02    3.00873e+01    4.37427e-06


DD  step 94454999  vol min/aver 0.654  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       94455000   188910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45431e+03    2.39542e+04    1.67169e+04    1.47547e+03   -4.33813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37920e+03    1.41879e+05    4.70202e+05   -2.76905e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94043e+04   -2.86978e+06    5.64574e+05   -2.30521e+06    1.04354e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.07580e+02   -7.23528e+01    4.09560e-06


DD  step 94459999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       94460000   188920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36760e+03    2.37813e+04    1.66172e+04    1.44615e+03   -4.34644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28060e+03    1.41735e+05    4.70904e+05   -2.77307e+04   -3.52739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96173e+04   -2.86972e+06    5.65058e+05   -2.30466e+06    1.04360e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.08182e+02   -2.45692e+01    4.20725e-06


DD  step 94464999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       94465000   188930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51404e+03    2.43332e+04    1.64686e+04    1.31058e+03   -4.36553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35719e+03    1.40808e+05    4.73449e+05   -2.76929e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95487e+04   -2.87162e+06    5.64336e+05   -2.30729e+06    1.04367e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.07615e+02    3.43088e+00    4.25966e-06


DD  step 94469999  vol min/aver 0.694  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       94470000   188940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79711e+03    2.41845e+04    1.65715e+04    1.49874e+03   -4.31001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15867e+03    1.41357e+05    4.75362e+05   -2.77236e+04   -3.53375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94181e+04   -2.87144e+06    5.64119e+05   -2.30732e+06    1.04374e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.08076e+02    4.21381e+01    4.17011e-06


DD  step 94474999  vol min/aver 0.681  load imb.: force  3.9%  pme mesh/force 0.572
           Step           Time
       94475000   188950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51239e+03    2.39093e+04    1.64080e+04    1.42136e+03   -4.21709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29078e+03    1.41463e+05    4.73822e+05   -2.77158e+04   -3.53240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94199e+04   -2.87209e+06    5.66546e+05   -2.30554e+06    1.04380e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.07958e+02   -1.29488e+00    4.29446e-06


DD  step 94479999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       94480000   188960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58481e+03    2.39717e+04    1.65254e+04    1.42417e+03   -4.30242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27734e+03    1.40455e+05    4.71200e+05   -2.77404e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93425e+04   -2.87305e+06    5.66401e+05   -2.30664e+06    1.04386e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.08327e+02   -4.92438e+01    4.39918e-06


DD  step 94484999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       94485000   188970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80096e+03    2.40341e+04    1.68107e+04    1.33027e+03   -4.34141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27042e+03    1.41191e+05    4.71434e+05   -2.77247e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93368e+04   -2.87034e+06    5.65986e+05   -2.30435e+06    1.04394e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.08093e+02    8.32051e+00    4.29805e-06


DD  step 94489999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       94490000   188980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57110e+03    2.38982e+04    1.66075e+04    1.35886e+03   -4.18331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28083e+03    1.40961e+05    4.71935e+05   -2.77128e+04   -3.52910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92722e+04   -2.87111e+06    5.67580e+05   -2.30353e+06    1.04400e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11122e+02   -2.07914e+02   -4.58075e+01    4.20665e-06


DD  step 94494999  vol min/aver 0.690  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       94495000   188990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63705e+03    2.40666e+04    1.66443e+04    1.40347e+03   -4.15156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35561e+03    1.41172e+05    4.74927e+05   -2.76906e+04   -3.53238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95498e+04   -2.87047e+06    5.67858e+05   -2.30261e+06    1.04406e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11275e+02   -2.07582e+02    6.61892e+01    4.25820e-06


DD  step 94499999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       94500000   189000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39140e+03    2.37901e+04    1.66357e+04    1.37773e+03   -4.19946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23227e+03    1.41457e+05    4.72647e+05   -2.76778e+04   -3.52897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94125e+04   -2.86990e+06    5.63114e+05   -2.30679e+06    1.04413e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08674e+02   -2.07389e+02   -8.88657e+00    4.31121e-06


DD  step 94504999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       94505000   189010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46594e+03    2.40010e+04    1.64844e+04    1.44031e+03   -4.16285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41358e+03    1.41194e+05    4.73644e+05   -2.76913e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96544e+04   -2.86827e+06    5.65452e+05   -2.30282e+06    1.04420e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.07592e+02    5.27085e+01    4.28218e-06


DD  step 94509999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       94510000   189020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81996e+03    2.39134e+04    1.66057e+04    1.40766e+03   -4.18756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29860e+03    1.41251e+05    4.72357e+05   -2.77328e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96596e+04   -2.87037e+06    5.66160e+05   -2.30421e+06    1.04426e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.08214e+02   -9.86169e+00    4.32862e-06


DD  step 94514999  vol min/aver 0.693  load imb.: force  1.8%  pme mesh/force 0.551
           Step           Time
       94515000   189030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91002e+03    2.40532e+04    1.67073e+04    1.45632e+03   -4.12163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11077e+03    1.41267e+05    4.75289e+05   -2.77785e+04   -3.53577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93109e+04   -2.87357e+06    5.65697e+05   -2.30787e+06    1.04433e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.08900e+02    3.60653e+01    4.12145e-06


DD  step 94519999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       94520000   189040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47572e+03    2.43381e+04    1.67581e+04    1.45868e+03   -4.23463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26775e+03    1.41323e+05    4.73235e+05   -2.76872e+04   -3.53073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94436e+04   -2.87035e+06    5.67893e+05   -2.30246e+06    1.04439e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11293e+02   -2.07531e+02    2.80768e+01    4.28410e-06


DD  step 94524999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       94525000   189050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79393e+03    2.37642e+04    1.68078e+04    1.35594e+03   -4.28461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24802e+03    1.41329e+05    4.72396e+05   -2.77492e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97109e+04   -2.87072e+06    5.66419e+05   -2.30430e+06    1.04446e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.08461e+02   -1.04117e+01    4.30576e-06


DD  step 94529999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       94530000   189060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61991e+03    2.41048e+04    1.64524e+04    1.40750e+03   -4.16537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21027e+03    1.41559e+05    4.73855e+05   -2.76520e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95750e+04   -2.87012e+06    5.63864e+05   -2.30625e+06    1.04453e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09085e+02   -2.07004e+02   -3.02793e+01    4.37898e-06


DD  step 94534999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       94535000   189070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66862e+03    2.40971e+04    1.67051e+04    1.45773e+03   -4.25004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38427e+03    1.41402e+05    4.72438e+05   -2.77086e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93781e+04   -2.86842e+06    5.68575e+05   -2.29985e+06    1.04459e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11667e+02   -2.07851e+02    3.69682e+01    4.28299e-06

Writing checkpoint, step 94536400 at Fri Sep 15 01:16:54 2023



DD  step 94539999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       94540000   189080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56553e+03    2.39927e+04    1.65743e+04    1.37885e+03   -4.38293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24759e+03    1.41509e+05    4.73829e+05   -2.76782e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93371e+04   -2.87148e+06    5.65423e+05   -2.30606e+06    1.04465e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.07396e+02    6.88664e+00    4.21364e-06


DD  step 94544999  vol min/aver 0.676  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       94545000   189090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47677e+03    2.42160e+04    1.64363e+04    1.44098e+03   -4.25292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25945e+03    1.40756e+05    4.73297e+05   -2.76909e+04   -3.53398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94263e+04   -2.87462e+06    5.64744e+05   -2.30987e+06    1.04472e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.07586e+02   -4.10292e+01    4.18300e-06


DD  step 94549999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       94550000   189100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60285e+03    2.33946e+04    1.66727e+04    1.41582e+03   -4.24242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34579e+03    1.40979e+05    4.72258e+05   -2.76853e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97436e+04   -2.87095e+06    5.64960e+05   -2.30599e+06    1.04479e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.07501e+02   -4.85852e+00    4.26096e-06


DD  step 94554999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       94555000   189110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32323e+03    2.44451e+04    1.67240e+04    1.42828e+03   -4.33804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28194e+03    1.40898e+05    4.72979e+05   -2.77066e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.87089e+06    5.65676e+05   -2.30521e+06    1.04486e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.07821e+02   -1.57639e+00    4.23551e-06


DD  step 94559999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       94560000   189120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44002e+03    2.42366e+04    1.66292e+04    1.47413e+03   -4.36250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17483e+03    1.40900e+05    4.74215e+05   -2.77171e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94996e+04   -2.86906e+06    5.65639e+05   -2.30342e+06    1.04492e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.07979e+02    6.99344e+01    4.13623e-06


DD  step 94564999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       94565000   189130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43667e+03    2.42821e+04    1.66118e+04    1.39477e+03   -4.23441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29988e+03    1.41365e+05    4.71035e+05   -2.76545e+04   -3.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93731e+04   -2.86792e+06    5.65861e+05   -2.30206e+06    1.04498e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.07042e+02   -3.82502e+01    4.32385e-06


DD  step 94569999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       94570000   189140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64785e+03    2.39467e+04    1.66793e+04    1.43666e+03   -4.33094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19589e+03    1.41255e+05    4.72881e+05   -2.77187e+04   -3.52936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92868e+04   -2.87008e+06    5.65392e+05   -2.30469e+06    1.04506e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.08003e+02   -2.13723e+01    4.19032e-06


DD  step 94574999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       94575000   189150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56929e+03    2.42761e+04    1.67663e+04    1.49176e+03   -4.24870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27622e+03    1.41171e+05    4.72313e+05   -2.76843e+04   -3.52728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94620e+04   -2.86789e+06    5.64987e+05   -2.30290e+06    1.04512e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.07488e+02   -1.66960e+01    4.30707e-06


DD  step 94579999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       94580000   189160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59424e+03    2.40663e+04    1.65689e+04    1.40728e+03   -4.20922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31241e+03    1.40975e+05    4.70577e+05   -2.76999e+04   -3.52383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95884e+04   -2.86665e+06    5.65439e+05   -2.30121e+06    1.04519e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.07721e+02   -2.07814e+01    4.37172e-06


DD  step 94584999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       94585000   189170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06364e+03    2.41952e+04    1.67696e+04    1.44610e+03   -4.15127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14878e+03    1.40993e+05    4.74017e+05   -2.76966e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96583e+04   -2.86723e+06    5.64706e+05   -2.30253e+06    1.04526e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.07671e+02    1.49673e+01    4.37075e-06


DD  step 94589999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       94590000   189180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39892e+03    2.37948e+04    1.65077e+04    1.49666e+03   -4.28555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30649e+03    1.41502e+05    4.73962e+05   -2.77209e+04   -3.53098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96079e+04   -2.87041e+06    5.64149e+05   -2.30626e+06    1.04532e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09241e+02   -2.08036e+02    4.27231e+01    4.30896e-06


DD  step 94594999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       94595000   189190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52791e+03    2.40993e+04    1.64977e+04    1.42620e+03   -4.20990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18566e+03    1.41321e+05    4.70590e+05   -2.77787e+04   -3.52753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94447e+04   -2.87043e+06    5.65554e+05   -2.30488e+06    1.04539e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.08903e+02    2.16583e+00    4.37638e-06


DD  step 94599999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       94600000   189200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97645e+03    2.44785e+04    1.67646e+04    1.49578e+03   -4.26334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29657e+03    1.40839e+05    4.74577e+05   -2.76337e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95129e+04   -2.86919e+06    5.65930e+05   -2.30326e+06    1.04546e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.06731e+02    1.30717e+01    4.37307e-06


DD  step 94604999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       94605000   189210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67532e+03    2.42575e+04    1.65454e+04    1.44108e+03   -4.23077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05054e+03    1.41038e+05    4.71331e+05   -2.76801e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95808e+04   -2.87051e+06    5.65704e+05   -2.30480e+06    1.04552e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.07424e+02   -6.00911e+01    4.20018e-06


DD  step 94609999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       94610000   189220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49964e+03    2.37835e+04    1.66311e+04    1.44435e+03   -4.26879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26023e+03    1.40577e+05    4.67268e+05   -2.77198e+04   -3.52406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94418e+04   -2.87115e+06    5.65582e+05   -2.30557e+06    1.04559e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.08019e+02   -1.27689e+02    4.24697e-06


DD  step 94614999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       94615000   189230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62028e+03    2.38318e+04    1.64927e+04    1.40627e+03   -4.20770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41860e+03    1.41262e+05    4.71988e+05   -2.77007e+04   -3.52643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95961e+04   -2.86773e+06    5.66971e+05   -2.30076e+06    1.04566e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.07733e+02    1.56485e+01    4.18957e-06


DD  step 94619999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       94620000   189240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49096e+03    2.42135e+04    1.65448e+04    1.45722e+03   -4.13283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17206e+03    1.40902e+05    4.73257e+05   -2.77285e+04   -3.52799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95050e+04   -2.86831e+06    5.65525e+05   -2.30279e+06    1.04573e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.08149e+02    3.23601e+01    4.21257e-06


DD  step 94624999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       94625000   189250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62577e+03    2.42886e+04    1.65613e+04    1.52810e+03   -4.20083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33842e+03    1.40589e+05    4.73264e+05   -2.77371e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94915e+04   -2.87105e+06    5.66535e+05   -2.30452e+06    1.04580e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.08278e+02    1.07216e+01    4.27315e-06


DD  step 94629999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       94630000   189260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67432e+03    2.43272e+04    1.65628e+04    1.47958e+03   -4.25950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19251e+03    1.40351e+05    4.69658e+05   -2.76708e+04   -3.52140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96312e+04   -2.86545e+06    5.65701e+05   -2.29975e+06    1.04586e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07285e+02   -3.37218e+01    4.34050e-06


DD  step 94634999  vol min/aver 0.680  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       94635000   189270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30136e+03    2.41163e+04    1.65199e+04    1.33835e+03   -4.11335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37491e+03    1.41436e+05    4.75130e+05   -2.77455e+04   -3.53418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94162e+04   -2.87240e+06    5.66398e+05   -2.30601e+06    1.04593e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10474e+02   -2.08404e+02    1.05289e+02    4.16846e-06


DD  step 94639999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       94640000   189280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59199e+03    2.40280e+04    1.65924e+04    1.45161e+03   -4.14250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28094e+03    1.40675e+05    4.72476e+05   -2.77087e+04   -3.53132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95711e+04   -2.87250e+06    5.66544e+05   -2.30596e+06    1.04599e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.07852e+02   -3.22777e+01    4.31439e-06


DD  step 94644999  vol min/aver 0.695  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       94645000   189290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91915e+03    2.40596e+04    1.66395e+04    1.45867e+03   -4.23481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30654e+03    1.40813e+05    4.75467e+05   -2.77523e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94724e+04   -2.86931e+06    5.66669e+05   -2.30264e+06    1.04606e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.08507e+02    1.02405e+02    4.23637e-06


DD  step 94649999  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       94650000   189300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42784e+03    2.40604e+04    1.66087e+04    1.50050e+03   -4.30452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31849e+03    1.40782e+05    4.72424e+05   -2.77120e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95760e+04   -2.87243e+06    5.66712e+05   -2.30571e+06    1.04612e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.07902e+02   -1.02382e+01    4.17007e-06


DD  step 94654999  vol min/aver 0.705  load imb.: force 17.1%  pme mesh/force 0.683
           Step           Time
       94655000   189310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68064e+03    2.44145e+04    1.65312e+04    1.53822e+03   -4.44087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26591e+03    1.41112e+05    4.70821e+05   -2.77401e+04   -3.53050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94308e+04   -2.87288e+06    5.66323e+05   -2.30656e+06    1.04620e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.08324e+02   -8.30029e+01    4.22932e-06


DD  step 94659999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       94660000   189320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67561e+03    2.42041e+04    1.65224e+04    1.52771e+03   -4.20580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30150e+03    1.40680e+05    4.70057e+05   -2.76697e+04   -3.52334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95022e+04   -2.86674e+06    5.66735e+05   -2.30001e+06    1.04626e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.07269e+02   -6.45589e+01    4.33012e-06


DD  step 94664999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.589
           Step           Time
       94665000   189330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40677e+03    2.39340e+04    1.66168e+04    1.39427e+03   -4.23615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29155e+03    1.41336e+05    4.70603e+05   -2.76788e+04   -3.52723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95305e+04   -2.87003e+06    5.65298e+05   -2.30473e+06    1.04633e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.07405e+02   -3.65663e+01    4.24455e-06

Writing checkpoint, step 94666500 at Fri Sep 15 01:31:54 2023



DD  step 94669999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       94670000   189340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37705e+03    2.40932e+04    1.65697e+04    1.37004e+03   -4.30486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18348e+03    1.41208e+05    4.78036e+05   -2.77268e+04   -3.53675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93837e+04   -2.87256e+06    5.66929e+05   -2.30563e+06    1.04639e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.08124e+02    1.38679e+02    4.29908e-06


DD  step 94674999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       94675000   189350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78950e+03    2.41141e+04    1.64043e+04    1.44209e+03   -4.25794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27526e+03    1.41388e+05    4.74715e+05   -2.77798e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94572e+04   -2.87063e+06    5.66346e+05   -2.30429e+06    1.04646e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.08920e+02    6.09873e+01    4.22033e-06


DD  step 94679999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       94680000   189360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47701e+03    2.39165e+04    1.64365e+04    1.35712e+03   -4.18726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13734e+03    1.40796e+05    4.70590e+05   -2.77274e+04   -3.52694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93368e+04   -2.87081e+06    5.62785e+05   -2.30802e+06    1.04652e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08494e+02   -2.08132e+02   -5.37864e+01    4.17730e-06


DD  step 94684999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       94685000   189370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38460e+03    2.40321e+04    1.65841e+04    1.43312e+03   -4.17948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25988e+03    1.41056e+05    4.73888e+05   -2.77550e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94775e+04   -2.87240e+06    5.65212e+05   -2.30718e+06    1.04659e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.08547e+02    5.44952e+01    4.20021e-06


DD  step 94689999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       94690000   189380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43015e+03    2.37427e+04    1.67466e+04    1.50379e+03   -4.12021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26408e+03    1.40957e+05    4.72271e+05   -2.77493e+04   -3.53361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91129e+04   -2.87545e+06    5.66183e+05   -2.30927e+06    1.04665e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.08462e+02   -1.74633e+01    4.29828e-06


DD  step 94694999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       94695000   189390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01805e+03    2.44627e+04    1.65090e+04    1.39658e+03   -4.22120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07451e+03    1.40625e+05    4.75536e+05   -2.76877e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94582e+04   -2.86991e+06    5.65631e+05   -2.30428e+06    1.04673e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.07538e+02    4.41888e+01    4.26151e-06


DD  step 94699999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       94700000   189400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51141e+03    2.38647e+04    1.63920e+04    1.37617e+03   -4.21479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34144e+03    1.41133e+05    4.75578e+05   -2.77380e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96500e+04   -2.87159e+06    5.65912e+05   -2.30568e+06    1.04678e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.08291e+02    7.99561e+01    4.35259e-06


DD  step 94704999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       94705000   189410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24767e+03    2.39986e+04    1.65706e+04    1.39575e+03   -4.28039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34667e+03    1.41215e+05    4.70485e+05   -2.77035e+04   -3.52651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95346e+04   -2.86970e+06    5.63755e+05   -2.30594e+06    1.04686e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09025e+02   -2.07775e+02   -4.90785e+01    4.28679e-06


DD  step 94709999  vol min/aver 0.701  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       94710000   189420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72841e+03    2.45502e+04    1.67931e+04    1.58791e+03   -4.40387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25789e+03    1.40619e+05    4.75206e+05   -2.77583e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94949e+04   -2.86841e+06    5.66114e+05   -2.30229e+06    1.04693e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.08596e+02    8.48942e+01    4.34396e-06


DD  step 94714999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       94715000   189430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52066e+03    2.38165e+04    1.64911e+04    1.44446e+03   -4.28750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27296e+03    1.41093e+05    4.73994e+05   -2.77177e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91983e+04   -2.87238e+06    5.65400e+05   -2.30698e+06    1.04699e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.07988e+02    4.23543e+01    4.26548e-06


DD  step 94719999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       94720000   189440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52707e+03    2.40832e+04    1.64638e+04    1.46210e+03   -4.22203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27794e+03    1.41078e+05    4.72975e+05   -2.76702e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96453e+04   -2.87126e+06    5.66748e+05   -2.30451e+06    1.04705e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.07276e+02    1.48124e+01    4.30906e-06


DD  step 94724999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       94725000   189450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55806e+03    2.37173e+04    1.65238e+04    1.42691e+03   -4.21727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19054e+03    1.41238e+05    4.73346e+05   -2.77090e+04   -3.53339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94293e+04   -2.87388e+06    5.63988e+05   -2.30990e+06    1.04712e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09153e+02   -2.07858e+02   -1.74651e+00    4.21372e-06


DD  step 94729999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       94730000   189460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45797e+03    2.35921e+04    1.65494e+04    1.44251e+03   -4.32662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37499e+03    1.41383e+05    4.71627e+05   -2.77203e+04   -3.52846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93233e+04   -2.87076e+06    5.64366e+05   -2.30639e+06    1.04719e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09360e+02   -2.08026e+02   -3.80397e+01    4.25663e-06


DD  step 94734999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       94735000   189470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41146e+03    2.41666e+04    1.64542e+04    1.52411e+03   -4.17187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23595e+03    1.41101e+05    4.69866e+05   -2.77162e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96867e+04   -2.87170e+06    5.65002e+05   -2.30670e+06    1.04726e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.07965e+02   -8.49914e+01    4.34668e-06


DD  step 94739999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       94740000   189480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48175e+03    2.39820e+04    1.64640e+04    1.38704e+03   -4.25373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27929e+03    1.41332e+05    4.69955e+05   -2.77117e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92911e+04   -2.87110e+06    5.63212e+05   -2.30789e+06    1.04732e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08728e+02   -2.07898e+02   -6.68367e+01    4.27539e-06


DD  step 94744999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       94745000   189490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61938e+03    2.39391e+04    1.64046e+04    1.38548e+03   -4.31456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38747e+03    1.40752e+05    4.75646e+05   -2.76780e+04   -3.53468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96623e+04   -2.87287e+06    5.65833e+05   -2.30704e+06    1.04738e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.07393e+02    5.44597e+00    4.36614e-06


DD  step 94749999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       94750000   189500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45876e+03    2.43135e+04    1.63264e+04    1.41706e+03   -4.12649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17912e+03    1.41033e+05    4.71753e+05   -2.77200e+04   -3.52892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95722e+04   -2.87071e+06    5.63775e+05   -2.30693e+06    1.04745e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09036e+02   -2.08022e+02   -4.34041e+01    4.22746e-06


DD  step 94754999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       94755000   189510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39932e+03    2.41966e+04    1.64797e+04    1.46955e+03   -4.09074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31939e+03    1.41614e+05    4.75381e+05   -2.77094e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95006e+04   -2.87085e+06    5.67106e+05   -2.30374e+06    1.04752e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.07864e+02    7.53398e+01    4.43873e-06


DD  step 94759999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       94760000   189520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70442e+03    2.39690e+04    1.64989e+04    1.45078e+03   -4.20779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22621e+03    1.40812e+05    4.69373e+05   -2.76909e+04   -3.52369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97012e+04   -2.86785e+06    5.64883e+05   -2.30297e+06    1.04759e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.07586e+02   -4.35913e+01    4.30615e-06


DD  step 94764999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       94765000   189530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41746e+03    2.40611e+04    1.64366e+04    1.44696e+03   -4.21693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.47159e+03    1.41428e+05    4.72106e+05   -2.77105e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93836e+04   -2.86999e+06    5.66617e+05   -2.30337e+06    1.04766e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.07880e+02    2.48457e+01    4.13791e-06


DD  step 94769999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       94770000   189540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46179e+03    2.37702e+04    1.64190e+04    1.42060e+03   -4.25914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26234e+03    1.41464e+05    4.67806e+05   -2.76933e+04   -3.52357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92767e+04   -2.86964e+06    5.63815e+05   -2.30583e+06    1.04772e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09058e+02   -2.07622e+02   -1.01400e+02    4.23740e-06


DD  step 94774999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       94775000   189550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42078e+03    2.37984e+04    1.64335e+04    1.40593e+03   -4.26147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37740e+03    1.41189e+05    4.71871e+05   -2.77151e+04   -3.52814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92711e+04   -2.87035e+06    5.66302e+05   -2.30404e+06    1.04779e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.07948e+02   -1.07170e+00    4.21496e-06


DD  step 94779999  vol min/aver 0.679  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       94780000   189560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71362e+03    2.40305e+04    1.65317e+04    1.50752e+03   -4.24906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28556e+03    1.41942e+05    4.72079e+05   -2.76918e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95652e+04   -2.86870e+06    5.65589e+05   -2.30311e+06    1.04786e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.07599e+02   -1.79651e+01    4.31119e-06


DD  step 94784999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       94785000   189570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66558e+03    2.40138e+04    1.67417e+04    1.52429e+03   -4.28585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28347e+03    1.40939e+05    4.72600e+05   -2.76612e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95445e+04   -2.87098e+06    5.66519e+05   -2.30446e+06    1.04792e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.07141e+02   -2.12085e+01    4.10935e-06


DD  step 94789999  vol min/aver 0.694  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       94790000   189580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35298e+03    2.39328e+04    1.65267e+04    1.39359e+03   -4.23152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25275e+03    1.41564e+05    4.74311e+05   -2.76676e+04   -3.53372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95845e+04   -2.87270e+06    5.67723e+05   -2.30498e+06    1.04798e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11200e+02   -2.07237e+02   -9.05669e+00    4.23571e-06


DD  step 94794999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       94795000   189590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38933e+03    2.42366e+04    1.66153e+04    1.42264e+03   -4.28970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33630e+03    1.41422e+05    4.72920e+05   -2.77074e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95687e+04   -2.87022e+06    5.64991e+05   -2.30523e+06    1.04805e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.07833e+02    3.67555e+00    4.29823e-06

Writing checkpoint, step 94796600 at Fri Sep 15 01:46:54 2023



DD  step 94799999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       94800000   189600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25144e+03    2.40326e+04    1.66127e+04    1.43935e+03   -4.19549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26186e+03    1.41209e+05    4.73129e+05   -2.77429e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96637e+04   -2.86890e+06    5.64477e+05   -2.30443e+06    1.04812e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.08366e+02    8.71769e+01    4.21931e-06


DD  step 94804999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       94805000   189610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70017e+03    2.38531e+04    1.65792e+04    1.48477e+03   -4.18143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35567e+03    1.41478e+05    4.71728e+05   -2.76698e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96136e+04   -2.86670e+06    5.64835e+05   -2.30187e+06    1.04818e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.07270e+02   -8.54767e-01    4.38073e-06


DD  step 94809999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       94810000   189620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80703e+03    2.39464e+04    1.63202e+04    1.42151e+03   -4.15642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20561e+03    1.41159e+05    4.74572e+05   -2.77153e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94534e+04   -2.87184e+06    5.66971e+05   -2.30487e+06    1.04825e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.07951e+02   -9.37936e+00    4.27706e-06


DD  step 94814999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       94815000   189630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56118e+03    2.36613e+04    1.66305e+04    1.49237e+03   -4.32009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32443e+03    1.41918e+05    4.71951e+05   -2.77431e+04   -3.52957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93776e+04   -2.87072e+06    5.63645e+05   -2.30707e+06    1.04832e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08965e+02   -2.08369e+02    6.65009e+00    4.33570e-06


DD  step 94819999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       94820000   189640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46594e+03    2.40734e+04    1.65110e+04    1.47443e+03   -4.30157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26040e+03    1.41397e+05    4.77597e+05   -2.77714e+04   -3.53771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93955e+04   -2.87361e+06    5.65189e+05   -2.30842e+06    1.04839e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.08793e+02    1.25096e+02    4.15371e-06


DD  step 94824999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       94825000   189650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43841e+03    2.38483e+04    1.65315e+04    1.42180e+03   -4.17313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31405e+03    1.41446e+05    4.72042e+05   -2.76763e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95466e+04   -2.87063e+06    5.65356e+05   -2.30527e+06    1.04845e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07367e+02    4.72926e+00    4.30881e-06


DD  step 94829999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       94830000   189660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60082e+03    2.40810e+04    1.66359e+04    1.47384e+03   -4.20020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11601e+03    1.41328e+05    4.73954e+05   -2.76969e+04   -3.53102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94778e+04   -2.87025e+06    5.65739e+05   -2.30451e+06    1.04852e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.07676e+02   -6.08803e+00    4.38142e-06


DD  step 94834999  vol min/aver 0.688  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       94835000   189670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62287e+03    2.41996e+04    1.64558e+04    1.45524e+03   -4.24524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21038e+03    1.41176e+05    4.70952e+05   -2.77071e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94530e+04   -2.87156e+06    5.66064e+05   -2.30550e+06    1.04859e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.07828e+02   -9.59560e+01    4.33461e-06


DD  step 94839999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       94840000   189680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78497e+03    2.35422e+04    1.66460e+04    1.50343e+03   -4.34824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25724e+03    1.41501e+05    4.73609e+05   -2.77278e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94661e+04   -2.87201e+06    5.66098e+05   -2.30592e+06    1.04865e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.08139e+02    1.53912e+01    4.29122e-06


DD  step 94844999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       94845000   189690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50763e+03    2.42064e+04    1.65762e+04    1.43907e+03   -4.29924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32728e+03    1.40822e+05    4.72560e+05   -2.77275e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96937e+04   -2.87043e+06    5.64142e+05   -2.30629e+06    1.04872e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.08135e+02   -9.92448e+00    4.40731e-06


DD  step 94849999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       94850000   189700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29817e+03    2.39954e+04    1.64363e+04    1.40463e+03   -4.25574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14975e+03    1.41414e+05    4.74033e+05   -2.77074e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92071e+04   -2.86884e+06    5.63733e+05   -2.30511e+06    1.04878e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09013e+02   -2.07833e+02    9.38949e+01    4.28109e-06


DD  step 94854999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       94855000   189710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37660e+03    2.43070e+04    1.65488e+04    1.45770e+03   -4.30567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27425e+03    1.41794e+05    4.74762e+05   -2.77497e+04   -3.53300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93275e+04   -2.87121e+06    5.65781e+05   -2.30543e+06    1.04885e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.08468e+02    6.49501e+01    4.27768e-06


DD  step 94859999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       94860000   189720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40772e+03    2.42912e+04    1.65719e+04    1.50534e+03   -4.29919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24111e+03    1.40909e+05    4.76774e+05   -2.77171e+04   -3.53423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95878e+04   -2.87096e+06    5.65993e+05   -2.30496e+06    1.04891e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07979e+02    1.08693e+02    4.25642e-06


DD  step 94864999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       94865000   189730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72158e+03    2.38150e+04    1.65558e+04    1.37246e+03   -4.23628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07108e+03    1.41362e+05    4.71075e+05   -2.77079e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95942e+04   -2.87133e+06    5.66169e+05   -2.30516e+06    1.04897e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.07841e+02   -1.12363e+02    4.49949e-06


DD  step 94869999  vol min/aver 0.643  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       94870000   189740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48519e+03    2.41866e+04    1.67400e+04    1.41649e+03   -4.35508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34242e+03    1.41667e+05    4.73737e+05   -2.77068e+04   -3.52895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96434e+04   -2.86780e+06    5.65310e+05   -2.30249e+06    1.04905e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.07824e+02    4.88898e+01    4.16189e-06


DD  step 94874999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       94875000   189750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65330e+03    2.38919e+04    1.65278e+04    1.40011e+03   -4.10238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18698e+03    1.41424e+05    4.73847e+05   -2.76675e+04   -3.53308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91985e+04   -2.87272e+06    5.64898e+05   -2.30782e+06    1.04911e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.07236e+02   -3.36290e+00    4.25271e-06


DD  step 94879999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       94880000   189760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14799e+03    2.38502e+04    1.64707e+04    1.43636e+03   -4.21533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38613e+03    1.41619e+05    4.73125e+05   -2.76565e+04   -3.53341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93677e+04   -2.87388e+06    5.64056e+05   -2.30983e+06    1.04918e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09190e+02   -2.07071e+02   -3.69431e+01    4.24435e-06


DD  step 94884999  vol min/aver 0.691  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       94885000   189770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47541e+03    2.39347e+04    1.66689e+04    1.46711e+03   -4.37119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32040e+03    1.41150e+05    4.73104e+05   -2.77013e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96100e+04   -2.86901e+06    5.66649e+05   -2.30236e+06    1.04924e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.07742e+02    3.51339e+01    4.26131e-06


DD  step 94889999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       94890000   189780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70369e+03    2.37670e+04    1.68176e+04    1.44484e+03   -4.29033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25924e+03    1.41828e+05    4.75000e+05   -2.76823e+04   -3.53351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94220e+04   -2.87124e+06    5.65711e+05   -2.30552e+06    1.04931e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.07458e+02    1.59384e+01    4.22565e-06


DD  step 94894999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       94895000   189790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51347e+03    2.40737e+04    1.64802e+04    1.44659e+03   -4.26842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21719e+03    1.41318e+05    4.71668e+05   -2.76774e+04   -3.52545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93889e+04   -2.86729e+06    5.66227e+05   -2.30106e+06    1.04938e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.07383e+02   -6.38628e+00    4.24906e-06


DD  step 94899999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       94900000   189800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86858e+03    2.36363e+04    1.63704e+04    1.41084e+03   -4.16683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08729e+03    1.40878e+05    4.72694e+05   -2.77064e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96230e+04   -2.87105e+06    5.64776e+05   -2.30627e+06    1.04944e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.07817e+02   -7.32180e+01    4.23972e-06


DD  step 94904999  vol min/aver 0.671  load imb.: force  1.7%  pme mesh/force 0.564
           Step           Time
       94905000   189810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67214e+03    2.39623e+04    1.65015e+04    1.31328e+03   -4.34759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15771e+03    1.40951e+05    4.72298e+05   -2.76786e+04   -3.52873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95682e+04   -2.87033e+06    5.66010e+05   -2.30432e+06    1.04951e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.07402e+02   -3.61352e+01    4.34314e-06


DD  step 94909999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       94910000   189820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61599e+03    2.38998e+04    1.67217e+04    1.41016e+03   -4.33275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24713e+03    1.41307e+05    4.72684e+05   -2.77092e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95699e+04   -2.87331e+06    5.63572e+05   -2.30974e+06    1.04958e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08925e+02   -2.07860e+02   -6.85410e+01    4.19155e-06


DD  step 94914999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       94915000   189830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32188e+03    2.41543e+04    1.65558e+04    1.41011e+03   -4.25777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08226e+03    1.41516e+05    4.70869e+05   -2.77216e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94832e+04   -2.87087e+06    5.63541e+05   -2.30733e+06    1.04964e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08908e+02   -2.08045e+02   -7.78454e+01    4.17985e-06


DD  step 94919999  vol min/aver 0.660  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       94920000   189840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59364e+03    2.44009e+04    1.65022e+04    1.35562e+03   -4.30256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15650e+03    1.41612e+05    4.70057e+05   -2.77072e+04   -3.52510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94578e+04   -2.86797e+06    5.65600e+05   -2.30237e+06    1.04971e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.07830e+02   -7.24250e+01    4.33927e-06


DD  step 94924999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       94925000   189850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58048e+03    2.43709e+04    1.65012e+04    1.46687e+03   -4.27732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24652e+03    1.41101e+05    4.72819e+05   -2.77580e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94970e+04   -2.86904e+06    5.67090e+05   -2.30195e+06    1.04978e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10853e+02   -2.08591e+02    3.18732e+01    4.27314e-06

Writing checkpoint, step 94926550 at Fri Sep 15 02:01:54 2023



DD  step 94929999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       94930000   189860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47460e+03    2.39451e+04    1.64493e+04    1.36680e+03   -4.29353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28618e+03    1.41296e+05    4.73051e+05   -2.77373e+04   -3.52974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95841e+04   -2.87032e+06    5.66206e+05   -2.30411e+06    1.04984e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.08281e+02    2.18257e+01    4.24599e-06


DD  step 94934999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       94935000   189870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77752e+03    2.40858e+04    1.65512e+04    1.53192e+03   -4.26258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14101e+03    1.41114e+05    4.72248e+05   -2.76786e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93770e+04   -2.86921e+06    5.67653e+05   -2.30155e+06    1.04991e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11162e+02   -2.07402e+02    7.40471e+00    4.39747e-06


DD  step 94939999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       94940000   189880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58219e+03    2.42059e+04    1.65048e+04    1.51773e+03   -4.21639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25707e+03    1.41226e+05    4.73729e+05   -2.77227e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95414e+04   -2.87091e+06    5.64696e+05   -2.30622e+06    1.04998e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.08062e+02    6.08230e+01    4.24377e-06


DD  step 94944999  vol min/aver 0.688  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       94945000   189890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45280e+03    2.41851e+04    1.64024e+04    1.50288e+03   -4.26912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20440e+03    1.41265e+05    4.73955e+05   -2.77609e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94665e+04   -2.86923e+06    5.64297e+05   -2.30493e+06    1.05004e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.08635e+02    8.03601e+01    4.12121e-06


DD  step 94949999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       94950000   189900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67287e+03    2.41484e+04    1.66022e+04    1.45177e+03   -4.15065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32495e+03    1.40833e+05    4.74092e+05   -2.77416e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95915e+04   -2.86988e+06    5.66794e+05   -2.30309e+06    1.05011e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10691e+02   -2.08345e+02    3.97627e+01    4.20108e-06


DD  step 94954999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       94955000   189910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81212e+03    2.45198e+04    1.63955e+04    1.35753e+03   -4.19492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05533e+03    1.41680e+05    4.72828e+05   -2.77124e+04   -3.52732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97605e+04   -2.86682e+06    5.66569e+05   -2.30025e+06    1.05018e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.07907e+02    4.77556e+01    4.17857e-06


DD  step 94959999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       94960000   189920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70090e+03    2.37511e+04    1.64419e+04    1.38359e+03   -4.25935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30101e+03    1.41304e+05    4.74713e+05   -2.76904e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95782e+04   -2.86831e+06    5.63748e+05   -2.30457e+06    1.05024e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09021e+02   -2.07579e+02    4.56975e+00    4.21980e-06


DD  step 94964999  vol min/aver 0.673  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       94965000   189930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45029e+03    2.38797e+04    1.64664e+04    1.40091e+03   -4.23419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34562e+03    1.41200e+05    4.72701e+05   -2.77012e+04   -3.53179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95179e+04   -2.87277e+06    5.64303e+05   -2.30846e+06    1.05031e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09326e+02   -2.07740e+02   -3.12218e+01    4.31955e-06


DD  step 94969999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       94970000   189940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53855e+03    2.39902e+04    1.65793e+04    1.41230e+03   -4.24222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38510e+03    1.41255e+05    4.76158e+05   -2.76994e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93419e+04   -2.86804e+06    5.65400e+05   -2.30264e+06    1.05038e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.07714e+02    1.31804e+02    4.24080e-06


DD  step 94974999  vol min/aver 0.661  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       94975000   189950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64278e+03    2.38156e+04    1.66181e+04    1.40790e+03   -4.16376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15549e+03    1.41512e+05    4.72487e+05   -2.77086e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93210e+04   -2.86832e+06    5.65701e+05   -2.30262e+06    1.05044e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07852e+02   -4.29731e+01    4.21477e-06


DD  step 94979999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       94980000   189960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68297e+03    2.42473e+04    1.65455e+04    1.49959e+03   -4.22522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03577e+03    1.40884e+05    4.71394e+05   -2.77509e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94174e+04   -2.87247e+06    5.66641e+05   -2.30583e+06    1.05051e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.08486e+02   -6.81144e+01    4.24281e-06


DD  step 94984999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       94985000   189970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83932e+03    2.38822e+04    1.64324e+04    1.51172e+03   -4.25874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22340e+03    1.41636e+05    4.73134e+05   -2.76894e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93027e+04   -2.86880e+06    5.67948e+05   -2.30085e+06    1.05057e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11323e+02   -2.07564e+02    4.20094e+01    4.46701e-06


DD  step 94989999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       94990000   189980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62471e+03    2.41128e+04    1.66093e+04    1.40871e+03   -4.28556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35078e+03    1.41538e+05    4.77519e+05   -2.77081e+04   -3.53468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96672e+04   -2.86984e+06    5.66038e+05   -2.30381e+06    1.05064e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.07843e+02    1.84953e+02    4.22475e-06


DD  step 94994999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       94995000   189990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76683e+03    2.37748e+04    1.66492e+04    1.47631e+03   -4.21457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30588e+03    1.41329e+05    4.75766e+05   -2.77241e+04   -3.53449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94735e+04   -2.87189e+06    5.65381e+05   -2.30651e+06    1.05071e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.08083e+02    4.22279e+00    4.23696e-06


DD  step 94999999  vol min/aver 0.671  load imb.: force  1.7%  pme mesh/force 0.563
           Step           Time
       95000000   190000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54039e+03    2.41173e+04    1.64322e+04    1.42384e+03   -4.17811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15801e+03    1.41273e+05    4.70090e+05   -2.76821e+04   -3.52714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96352e+04   -2.87033e+06    5.65845e+05   -2.30448e+06    1.05077e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.07454e+02   -9.55760e+01    4.25652e-06


DD  step 95004999  vol min/aver 0.686  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       95005000   190010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40637e+03    2.40432e+04    1.65345e+04    1.39354e+03   -4.40679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28425e+03    1.41129e+05    4.71669e+05   -2.76636e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92544e+04   -2.87086e+06    5.64327e+05   -2.30653e+06    1.05084e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.07177e+02   -3.50120e+01    4.24044e-06


DD  step 95009999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       95010000   190020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58942e+03    2.44527e+04    1.65558e+04    1.43701e+03   -4.16191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19041e+03    1.41222e+05    4.72917e+05   -2.77057e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96756e+04   -2.86896e+06    5.66051e+05   -2.30290e+06    1.05090e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.07807e+02    1.52962e+01    4.22549e-06


DD  step 95014999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       95015000   190030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75504e+03    2.37591e+04    1.66626e+04    1.48157e+03   -4.15401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28149e+03    1.41724e+05    4.73215e+05   -2.76816e+04   -3.53130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93850e+04   -2.87087e+06    5.68147e+05   -2.30273e+06    1.05097e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11433e+02   -2.07447e+02   -6.92960e+00    4.32823e-06


DD  step 95019999  vol min/aver 0.698  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       95020000   190040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18159e+03    2.40305e+04    1.64561e+04    1.40166e+03   -4.11064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30041e+03    1.41743e+05    4.74234e+05   -2.77309e+04   -3.53377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95371e+04   -2.87272e+06    5.67637e+05   -2.30509e+06    1.05103e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11153e+02   -2.08185e+02    5.78520e+01    4.29451e-06


DD  step 95024999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       95025000   190050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68955e+03    2.41441e+04    1.65782e+04    1.43061e+03   -4.24213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15027e+03    1.41105e+05    4.71316e+05   -2.77032e+04   -3.52701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95921e+04   -2.86894e+06    5.65497e+05   -2.30345e+06    1.05110e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.07771e+02   -4.60966e+01    4.43667e-06


DD  step 95029999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       95030000   190060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59671e+03    2.38197e+04    1.66791e+04    1.45235e+03   -4.14362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23354e+03    1.41888e+05    4.75046e+05   -2.76987e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94448e+04   -2.86991e+06    5.68108e+05   -2.30180e+06    1.05117e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11411e+02   -2.07703e+02    8.23051e+01    4.28334e-06


DD  step 95034999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       95035000   190070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18758e+03    2.40304e+04    1.65736e+04    1.41449e+03   -4.24958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18113e+03    1.41788e+05    4.72350e+05   -2.77288e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96461e+04   -2.87219e+06    5.65650e+05   -2.30654e+06    1.05123e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.08154e+02   -1.05182e+01    4.24635e-06


DD  step 95039999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       95040000   190080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35998e+03    2.39177e+04    1.63938e+04    1.42563e+03   -4.11748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23434e+03    1.42146e+05    4.75480e+05   -2.76380e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94811e+04   -2.86855e+06    5.62869e+05   -2.30568e+06    1.05131e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08539e+02   -2.06794e+02    5.45211e+01    4.19784e-06


DD  step 95044999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       95045000   190090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64492e+03    2.41930e+04    1.65151e+04    1.44571e+03   -4.19883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24480e+03    1.41972e+05    4.73444e+05   -2.76819e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93888e+04   -2.86882e+06    5.66402e+05   -2.30242e+06    1.05137e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.07451e+02    2.80110e+01    4.29920e-06


DD  step 95049999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       95050000   190100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43489e+03    2.41963e+04    1.64480e+04    1.40128e+03   -3.99824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33212e+03    1.41427e+05    4.67903e+05   -2.77235e+04   -3.52344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96163e+04   -2.86840e+06    5.66360e+05   -2.30204e+06    1.05144e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.08074e+02   -5.79825e+01    4.18786e-06


DD  step 95054999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       95055000   190110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35323e+03    2.37130e+04    1.65574e+04    1.35842e+03   -4.21775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33633e+03    1.41835e+05    4.69608e+05   -2.77231e+04   -3.52559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96098e+04   -2.86916e+06    5.64032e+05   -2.30512e+06    1.05150e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.08068e+02   -1.94896e+01    4.40319e-06

Writing checkpoint, step 95056600 at Fri Sep 15 02:16:54 2023



DD  step 95059999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       95060000   190120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58026e+03    2.39924e+04    1.63922e+04    1.45302e+03   -4.22041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24529e+03    1.41898e+05    4.70665e+05   -2.76708e+04   -3.52826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.87035e+06    5.64357e+05   -2.30600e+06    1.05157e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.07286e+02   -4.48870e+01    4.12092e-06


DD  step 95064999  vol min/aver 0.693  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       95065000   190130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51360e+03    2.40122e+04    1.64544e+04    1.40062e+03   -4.25670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27478e+03    1.42143e+05    4.71907e+05   -2.76980e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95432e+04   -2.86860e+06    5.66308e+05   -2.30229e+06    1.05164e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.07693e+02    1.35417e+01    4.25981e-06


DD  step 95069999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       95070000   190140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73645e+03    2.38557e+04    1.65948e+04    1.50611e+03   -4.19701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15673e+03    1.41523e+05    4.72909e+05   -2.77304e+04   -3.52961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93948e+04   -2.86986e+06    5.64882e+05   -2.30498e+06    1.05170e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.08178e+02   -2.91173e+00    4.26679e-06


DD  step 95074999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       95075000   190150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22993e+03    2.38340e+04    1.65005e+04    1.34973e+03   -4.15917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44476e+03    1.41073e+05    4.74042e+05   -2.76827e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96083e+04   -2.87089e+06    5.64528e+05   -2.30636e+06    1.05177e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.07463e+02    5.36051e+01    4.20789e-06


DD  step 95079999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       95080000   190160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31402e+03    2.39095e+04    1.65151e+04    1.41884e+03   -4.17974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33104e+03    1.41801e+05    4.71907e+05   -2.77212e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96749e+04   -2.87140e+06    5.66079e+05   -2.30533e+06    1.05183e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.08040e+02    2.93732e-01    4.33640e-06


DD  step 95084999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       95085000   190170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68690e+03    2.36672e+04    1.65110e+04    1.38125e+03   -4.15795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21858e+03    1.41688e+05    4.72402e+05   -2.76937e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93194e+04   -2.87112e+06    5.64840e+05   -2.30628e+06    1.05190e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07627e+02   -5.18607e+01    4.24529e-06


DD  step 95089999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       95090000   190180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31798e+03    2.37023e+04    1.64437e+04    1.40294e+03   -4.22513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29482e+03    1.41866e+05    4.73107e+05   -2.77146e+04   -3.53183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93705e+04   -2.87227e+06    5.64332e+05   -2.30794e+06    1.05197e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.07940e+02    2.45370e+01    4.21374e-06


DD  step 95094999  vol min/aver 0.696  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       95095000   190190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40984e+03    2.43798e+04    1.66823e+04    1.49257e+03   -4.20784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16606e+03    1.41368e+05    4.72774e+05   -2.76634e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92974e+04   -2.87075e+06    5.65266e+05   -2.30548e+06    1.05204e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.07175e+02   -4.87193e+01    4.16349e-06


DD  step 95099999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       95100000   190200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65558e+03    2.39465e+04    1.66828e+04    1.46927e+03   -4.28207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21480e+03    1.41590e+05    4.74414e+05   -2.77313e+04   -3.53204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93694e+04   -2.87071e+06    5.66515e+05   -2.30420e+06    1.05210e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.08192e+02    7.14665e+00    4.17955e-06


DD  step 95104999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       95105000   190210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50846e+03    2.43339e+04    1.65209e+04    1.39144e+03   -4.14900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28358e+03    1.41258e+05    4.71904e+05   -2.77027e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95794e+04   -2.86727e+06    5.63706e+05   -2.30356e+06    1.05216e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08998e+02   -2.07763e+02   -5.11697e+00    4.27473e-06


DD  step 95109999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       95110000   190220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55233e+03    2.44629e+04    1.65600e+04    1.47652e+03   -4.16587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06822e+03    1.41264e+05    4.71955e+05   -2.76823e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94006e+04   -2.86974e+06    5.64853e+05   -2.30489e+06    1.05224e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.07457e+02   -7.53253e+00    4.31842e-06


DD  step 95114999  vol min/aver 0.685  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       95115000   190230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36201e+03    2.40992e+04    1.66503e+04    1.32710e+03   -4.24434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38731e+03    1.41463e+05    4.69563e+05   -2.76765e+04   -3.52311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95211e+04   -2.86666e+06    5.64196e+05   -2.30247e+06    1.05230e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09267e+02   -2.07371e+02   -4.19263e+01    4.32823e-06


DD  step 95119999  vol min/aver 0.667  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       95120000   190240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58345e+03    2.38693e+04    1.67351e+04    1.51413e+03   -4.22124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29129e+03    1.41854e+05    4.71579e+05   -2.76977e+04   -3.52725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92982e+04   -2.86845e+06    5.67423e+05   -2.30102e+06    1.05237e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11036e+02   -2.07688e+02   -1.60810e+01    4.32015e-06


DD  step 95124999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       95125000   190250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66288e+03    2.36905e+04    1.67862e+04    1.48171e+03   -4.08605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14879e+03    1.41690e+05    4.72981e+05   -2.77105e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96652e+04   -2.87083e+06    5.64454e+05   -2.30638e+06    1.05243e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.07880e+02   -1.33457e+01    4.22503e-06


DD  step 95129999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       95130000   190260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39136e+03    2.38593e+04    1.66719e+04    1.40871e+03   -4.28742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37466e+03    1.42090e+05    4.72935e+05   -2.76927e+04   -3.53373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95563e+04   -2.87342e+06    5.66121e+05   -2.30730e+06    1.05250e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.07613e+02   -7.77704e+00    4.29058e-06


DD  step 95134999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       95135000   190270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39258e+03    2.37579e+04    1.64358e+04    1.47143e+03   -4.18133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22665e+03    1.41846e+05    4.74581e+05   -2.77192e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93686e+04   -2.87081e+06    5.62906e+05   -2.30790e+06    1.05257e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08560e+02   -2.08010e+02    3.30854e+01    4.19666e-06


DD  step 95139999  vol min/aver 0.685  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       95140000   190280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47538e+03    2.39568e+04    1.65634e+04    1.38877e+03   -4.14176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31599e+03    1.41592e+05    4.73503e+05   -2.77070e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94707e+04   -2.87069e+06    5.65550e+05   -2.30514e+06    1.05263e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07827e+02    4.87208e+01    4.14856e-06


DD  step 95144999  vol min/aver 0.719  load imb.: force  1.6%  pme mesh/force 0.572
           Step           Time
       95145000   190290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37181e+03    2.42909e+04    1.64012e+04    1.52358e+03   -4.24726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24721e+03    1.41229e+05    4.75192e+05   -2.77817e+04   -3.53401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94746e+04   -2.87231e+06    5.66721e+05   -2.30559e+06    1.05269e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10651e+02   -2.08948e+02    1.17059e+02    4.20776e-06


DD  step 95149999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       95150000   190300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42649e+03    2.39592e+04    1.66571e+04    1.49549e+03   -4.17522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13635e+03    1.41377e+05    4.75250e+05   -2.77367e+04   -3.53392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93367e+04   -2.87220e+06    5.64924e+05   -2.30727e+06    1.05277e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.08272e+02    8.67451e+01    4.24569e-06


DD  step 95154999  vol min/aver 0.693  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       95155000   190310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45223e+03    2.37962e+04    1.65598e+04    1.49942e+03   -4.36190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35967e+03    1.41599e+05    4.74220e+05   -2.77079e+04   -3.53401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95733e+04   -2.87302e+06    5.65076e+05   -2.30795e+06    1.05284e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.07840e+02    1.19954e+01    4.26297e-06


DD  step 95159999  vol min/aver 0.723  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       95160000   190320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62234e+03    2.40996e+04    1.64663e+04    1.39610e+03   -4.31513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27738e+03    1.41317e+05    4.71428e+05   -2.77389e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94879e+04   -2.86860e+06    5.65194e+05   -2.30341e+06    1.05290e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.08305e+02   -3.15357e+01    4.16690e-06


DD  step 95164999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       95165000   190330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56106e+03    2.40625e+04    1.63689e+04    1.40176e+03   -4.29476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27105e+03    1.41556e+05    4.73159e+05   -2.77406e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94448e+04   -2.86738e+06    5.64760e+05   -2.30262e+06    1.05297e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.08331e+02    5.40831e+01    4.24986e-06


DD  step 95169999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       95170000   190340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50415e+03    2.40403e+04    1.65092e+04    1.37374e+03   -4.21990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30673e+03    1.41694e+05    4.73064e+05   -2.76560e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93966e+04   -2.86946e+06    5.66538e+05   -2.30292e+06    1.05303e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.07063e+02   -1.99035e+01    4.20846e-06


DD  step 95174999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       95175000   190350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50501e+03    2.40197e+04    1.66736e+04    1.39084e+03   -4.19744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25469e+03    1.41988e+05    4.75038e+05   -2.76925e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95469e+04   -2.87002e+06    5.67994e+05   -2.30203e+06    1.05310e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11349e+02   -2.07610e+02    3.97401e+01    4.27996e-06


DD  step 95179999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       95180000   190360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50489e+03    2.39678e+04    1.64846e+04    1.35068e+03   -4.14048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31799e+03    1.41898e+05    4.72095e+05   -2.77053e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94314e+04   -2.87084e+06    5.62618e+05   -2.30823e+06    1.05318e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08402e+02   -2.07801e+02   -6.70674e+00    4.10621e-06


DD  step 95184999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       95185000   190370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59957e+03    2.41738e+04    1.66955e+04    1.49347e+03   -4.36501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29763e+03    1.41467e+05    4.75133e+05   -2.77599e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97710e+04   -2.87041e+06    5.65518e+05   -2.30489e+06    1.05324e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.08621e+02    8.73033e+01    4.37199e-06

Writing checkpoint, step 95186600 at Fri Sep 15 02:31:54 2023



DD  step 95189999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       95190000   190380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44069e+03    2.44049e+04    1.66346e+04    1.44287e+03   -4.27207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27138e+03    1.41506e+05    4.71640e+05   -2.77181e+04   -3.52861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92530e+04   -2.87000e+06    5.67405e+05   -2.30260e+06    1.05331e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11026e+02   -2.07993e+02    6.54358e-01    4.40440e-06


DD  step 95194999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       95195000   190390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57291e+03    2.40280e+04    1.64477e+04    1.39167e+03   -4.25679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21243e+03    1.41758e+05    4.72386e+05   -2.77419e+04   -3.52762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92965e+04   -2.86853e+06    5.66032e+05   -2.30250e+06    1.05337e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.08350e+02    2.99030e+01    4.22964e-06


DD  step 95199999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       95200000   190400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50216e+03    2.37636e+04    1.64873e+04    1.36380e+03   -4.11435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30238e+03    1.41365e+05    4.70065e+05   -2.77452e+04   -3.52561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94220e+04   -2.86920e+06    5.61647e+05   -2.30755e+06    1.05344e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07870e+02   -2.08400e+02   -4.10376e+01    4.23826e-06


DD  step 95204999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       95205000   190410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53519e+03    2.41318e+04    1.66982e+04    1.41568e+03   -4.12042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18408e+03    1.41198e+05    4.72952e+05   -2.76922e+04   -3.52703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93293e+04   -2.86740e+06    5.65369e+05   -2.30203e+06    1.05351e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.07605e+02    3.32704e+01    4.14014e-06


DD  step 95209999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.581
           Step           Time
       95210000   190420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50522e+03    2.41385e+04    1.65281e+04    1.51226e+03   -4.30318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16902e+03    1.41581e+05    4.70984e+05   -2.76989e+04   -3.52344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95728e+04   -2.86545e+06    5.66510e+05   -2.29894e+06    1.05357e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.07706e+02   -3.53529e+01    4.22117e-06


DD  step 95214999  vol min/aver 0.722  load imb.: force  2.0%  pme mesh/force 0.558
           Step           Time
       95215000   190430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64834e+03    2.38475e+04    1.67037e+04    1.43357e+03   -4.24460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25132e+03    1.41235e+05    4.68421e+05   -2.77117e+04   -3.52464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94131e+04   -2.86964e+06    5.65882e+05   -2.30376e+06    1.05364e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.07898e+02   -1.20167e+02    4.45249e-06


DD  step 95219999  vol min/aver 0.709  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       95220000   190440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64090e+03    2.38116e+04    1.65416e+04    1.37747e+03   -4.28793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17147e+03    1.41721e+05    4.73027e+05   -2.77192e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95329e+04   -2.86972e+06    5.66066e+05   -2.30366e+06    1.05371e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.08010e+02    7.04636e+00    4.20875e-06


DD  step 95224999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       95225000   190450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38962e+03    2.40032e+04    1.63502e+04    1.49728e+03   -4.17049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48189e+03    1.42089e+05    4.70913e+05   -2.77239e+04   -3.52570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95475e+04   -2.86732e+06    5.66388e+05   -2.30093e+06    1.05377e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.08080e+02    4.81540e+01    4.27016e-06


DD  step 95229999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       95230000   190460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54146e+03    2.34709e+04    1.63964e+04    1.38917e+03   -4.22399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30766e+03    1.41656e+05    4.72111e+05   -2.76642e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96238e+04   -2.86802e+06    5.65108e+05   -2.30291e+06    1.05384e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.07186e+02   -3.48456e+01    4.50592e-06


DD  step 95234999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       95235000   190470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55791e+03    2.36785e+04    1.65066e+04    1.50084e+03   -4.23172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26968e+03    1.41255e+05    4.76118e+05   -2.77453e+04   -3.53648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92827e+04   -2.87429e+06    5.67190e+05   -2.30710e+06    1.05391e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10908e+02   -2.08402e+02    8.24405e+01    4.24248e-06


DD  step 95239999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       95240000   190480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62249e+03    2.40952e+04    1.64781e+04    1.37427e+03   -4.27946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28445e+03    1.41529e+05    4.68950e+05   -2.77472e+04   -3.52507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94247e+04   -2.86934e+06    5.65957e+05   -2.30338e+06    1.05397e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.08430e+02   -5.34966e+01    4.28180e-06


DD  step 95244999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       95245000   190490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52300e+03    2.38222e+04    1.64659e+04    1.36282e+03   -4.30865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19952e+03    1.41305e+05    4.72752e+05   -2.77280e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94644e+04   -2.87025e+06    5.64222e+05   -2.30603e+06    1.05403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.08141e+02   -1.14410e+01    4.13028e-06


DD  step 95249999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       95250000   190500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52857e+03    2.40130e+04    1.65331e+04    1.35112e+03   -4.37989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36484e+03    1.41565e+05    4.73867e+05   -2.76974e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93833e+04   -2.87093e+06    5.66942e+05   -2.30399e+06    1.05410e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10772e+02   -2.07683e+02    4.51499e+01    4.23023e-06


DD  step 95254999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       95255000   190510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62143e+03    2.48166e+04    1.66614e+04    1.50660e+03   -4.34254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21386e+03    1.41072e+05    4.71997e+05   -2.76814e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95798e+04   -2.86718e+06    5.66814e+05   -2.30036e+06    1.05418e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.07443e+02   -9.33258e-01    4.30424e-06


DD  step 95259999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       95260000   190520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61303e+03    2.39121e+04    1.64266e+04    1.38964e+03   -4.24511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36310e+03    1.41801e+05    4.71840e+05   -2.76896e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92369e+04   -2.87083e+06    5.64784e+05   -2.30605e+06    1.05424e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.07566e+02    1.66327e+00    4.16902e-06


DD  step 95264999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       95265000   190530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54000e+03    2.39153e+04    1.64909e+04    1.44644e+03   -4.20247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19147e+03    1.41434e+05    4.72642e+05   -2.77456e+04   -3.53113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93975e+04   -2.87202e+06    5.66301e+05   -2.30572e+06    1.05430e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.08405e+02    8.38065e+00    4.34686e-06


DD  step 95269999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       95270000   190540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46716e+03    2.35797e+04    1.63820e+04    1.50032e+03   -4.22220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32127e+03    1.41790e+05    4.73763e+05   -2.77253e+04   -3.53223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96117e+04   -2.87177e+06    5.64164e+05   -2.30760e+06    1.05437e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09249e+02   -2.08101e+02    2.14779e+01    4.32013e-06


DD  step 95274999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       95275000   190550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49985e+03    2.39857e+04    1.65236e+04    1.41257e+03   -4.26757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25792e+03    1.41551e+05    4.72853e+05   -2.77199e+04   -3.53099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93024e+04   -2.87160e+06    5.66770e+05   -2.30483e+06    1.05444e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.08021e+02    2.46086e+00    4.24122e-06


DD  step 95279999  vol min/aver 0.670  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       95280000   190560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78903e+03    2.40349e+04    1.62219e+04    1.42219e+03   -4.18190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27244e+03    1.41040e+05    4.72685e+05   -2.77415e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96320e+04   -2.87139e+06    5.64985e+05   -2.30641e+06    1.05451e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.08344e+02   -4.52076e+01    4.24943e-06


DD  step 95284999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.602
           Step           Time
       95285000   190570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68831e+03    2.42743e+04    1.67969e+04    1.44772e+03   -4.29029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26201e+03    1.40971e+05    4.72000e+05   -2.77104e+04   -3.52658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93322e+04   -2.86781e+06    5.65184e+05   -2.30262e+06    1.05457e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.07877e+02    2.40314e+01    4.17595e-06


DD  step 95289999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       95290000   190580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50892e+03    2.41681e+04    1.66469e+04    1.42928e+03   -4.28339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24121e+03    1.41843e+05    4.73667e+05   -2.77442e+04   -3.53415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93660e+04   -2.87331e+06    5.67878e+05   -2.30543e+06    1.05463e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11285e+02   -2.08385e+02   -1.54948e+00    4.26009e-06


DD  step 95294999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       95295000   190590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51547e+03    2.41131e+04    1.67228e+04    1.42859e+03   -4.14362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33658e+03    1.41381e+05    4.73119e+05   -2.77115e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94296e+04   -2.86965e+06    5.65240e+05   -2.30441e+06    1.05470e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.07895e+02    3.62621e+01    4.16555e-06


DD  step 95299999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       95300000   190600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39324e+03    2.41086e+04    1.65636e+04    1.45012e+03   -4.28111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33313e+03    1.41549e+05    4.74168e+05   -2.76755e+04   -3.52883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92565e+04   -2.86796e+06    5.66478e+05   -2.30149e+06    1.05477e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.07355e+02    9.50110e+01    4.29761e-06


DD  step 95304999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       95305000   190610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32388e+03    2.36019e+04    1.66206e+04    1.48664e+03   -4.33369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.60349e+03    1.41513e+05    4.70155e+05   -2.77321e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92968e+04   -2.87518e+06    5.66394e+05   -2.30878e+06    1.05483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.08203e+02   -1.51425e+01    4.23075e-06


DD  step 95309999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       95310000   190620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56296e+03    2.38288e+04    1.66971e+04    1.43151e+03   -4.14371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33170e+03    1.41368e+05    4.72189e+05   -2.76583e+04   -3.52650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95055e+04   -2.86739e+06    5.65732e+05   -2.30166e+06    1.05491e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.07097e+02   -2.56254e+01    4.32128e-06


DD  step 95314999  vol min/aver 0.675  load imb.: force  3.8%  pme mesh/force 0.577
           Step           Time
       95315000   190630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38582e+03    2.37622e+04    1.64961e+04    1.47886e+03   -4.32749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43102e+03    1.41394e+05    4.71729e+05   -2.76812e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97459e+04   -2.86953e+06    5.62972e+05   -2.30656e+06    1.05498e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08596e+02   -2.07440e+02    1.82343e-02    4.19066e-06

Writing checkpoint, step 95316700 at Fri Sep 15 02:46:54 2023



DD  step 95319999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       95320000   190640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54410e+03    2.42183e+04    1.67115e+04    1.35688e+03   -4.37418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33503e+03    1.40752e+05    4.73253e+05   -2.76748e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94958e+04   -2.87038e+06    5.66151e+05   -2.30423e+06    1.05504e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.07345e+02    1.75682e+01    4.21116e-06


DD  step 95324999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       95325000   190650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46305e+03    2.36054e+04    1.68977e+04    1.36393e+03   -4.25720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31286e+03    1.41256e+05    4.73358e+05   -2.77379e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94552e+04   -2.86980e+06    5.62959e+05   -2.30684e+06    1.05511e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08589e+02   -2.08290e+02    2.11800e+01    4.33591e-06


DD  step 95329999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       95330000   190660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69376e+03    2.38338e+04    1.67824e+04    1.39373e+03   -4.34821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42080e+03    1.41130e+05    4.71039e+05   -2.76867e+04   -3.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96187e+04   -2.86865e+06    5.64512e+05   -2.30413e+06    1.05518e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.07523e+02   -6.45498e+01    4.35061e-06


DD  step 95334999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       95335000   190670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67857e+03    2.43466e+04    1.65812e+04    1.39772e+03   -4.38631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08007e+03    1.40227e+05    4.74996e+05   -2.77336e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94725e+04   -2.87276e+06    5.66524e+05   -2.30624e+06    1.05524e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.08225e+02    1.60951e+01    4.18577e-06


DD  step 95339999  vol min/aver 0.669  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       95340000   190680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73345e+03    2.42275e+04    1.65969e+04    1.39091e+03   -4.30508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34821e+03    1.41605e+05    4.72589e+05   -2.76720e+04   -3.52562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93758e+04   -2.86573e+06    5.67506e+05   -2.29822e+06    1.05531e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11082e+02   -2.07304e+02    2.12550e+01    4.47832e-06


DD  step 95344999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       95345000   190690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67330e+03    2.37661e+04    1.68133e+04    1.45654e+03   -4.25454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28949e+03    1.41109e+05    4.71935e+05   -2.77667e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93315e+04   -2.87080e+06    5.64398e+05   -2.30640e+06    1.05538e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09377e+02   -2.08723e+02   -4.87467e+01    4.26084e-06


DD  step 95349999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       95350000   190700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48235e+03    2.39238e+04    1.66399e+04    1.42264e+03   -4.29120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32052e+03    1.41357e+05    4.71441e+05   -2.77265e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95538e+04   -2.87085e+06    5.66598e+05   -2.30426e+06    1.05545e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.08119e+02   -2.08574e+01    4.27705e-06


DD  step 95354999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       95355000   190710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53858e+03    2.38995e+04    1.65998e+04    1.30619e+03   -4.22599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27075e+03    1.41345e+05    4.73460e+05   -2.77118e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93497e+04   -2.86947e+06    5.64981e+05   -2.30449e+06    1.05551e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.07899e+02    2.65058e+01    4.32036e-06


DD  step 95359999  vol min/aver 0.656  load imb.: force  1.8%  pme mesh/force 0.564
           Step           Time
       95360000   190720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38231e+03    2.37087e+04    1.64421e+04    1.50728e+03   -4.13195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34252e+03    1.41192e+05    4.70742e+05   -2.77328e+04   -3.52721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95097e+04   -2.87025e+06    5.65320e+05   -2.30493e+06    1.05558e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.08213e+02    8.13190e+00    4.42203e-06


DD  step 95364999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       95365000   190730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52634e+03    2.38744e+04    1.64929e+04    1.46813e+03   -4.10857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21647e+03    1.41138e+05    4.72399e+05   -2.77110e+04   -3.52975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93844e+04   -2.87107e+06    5.66299e+05   -2.30477e+06    1.05565e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.07886e+02   -3.27427e+01    4.24114e-06


DD  step 95369999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       95370000   190740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36459e+03    2.30639e+04    1.64222e+04    1.36238e+03   -4.14434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28668e+03    1.41701e+05    4.68801e+05   -2.76598e+04   -3.52605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95216e+04   -2.87133e+06    5.62178e+05   -2.30915e+06    1.05571e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08161e+02   -2.07120e+02   -8.56922e+01    4.18103e-06


DD  step 95374999  vol min/aver 0.661  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       95375000   190750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34499e+03    2.42229e+04    1.65718e+04    1.39924e+03   -4.27361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39042e+03    1.40397e+05    4.75361e+05   -2.77396e+04   -3.53523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95372e+04   -2.87402e+06    5.66326e+05   -2.30769e+06    1.05578e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.08315e+02    9.71318e+01    4.25398e-06


DD  step 95379999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.570
           Step           Time
       95380000   190760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07950e+03    2.41008e+04    1.66668e+04    1.44320e+03   -4.45262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33418e+03    1.41432e+05    4.66502e+05   -2.77178e+04   -3.52323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91440e+04   -2.87070e+06    5.67055e+05   -2.30365e+06    1.05584e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10834e+02   -2.07989e+02   -1.40513e+02    4.31045e-06


DD  step 95384999  vol min/aver 0.663  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       95385000   190770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56604e+03    2.45358e+04    1.66847e+04    1.34855e+03   -4.20284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34974e+03    1.40760e+05    4.71612e+05   -2.76866e+04   -3.52556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95851e+04   -2.86700e+06    5.67518e+05   -2.29948e+06    1.05591e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.07521e+02   -1.92260e+01    4.30673e-06


DD  step 95389999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       95390000   190780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53108e+03    2.38163e+04    1.63661e+04    1.38264e+03   -4.29330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22019e+03    1.40894e+05    4.72804e+05   -2.76795e+04   -3.52918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92806e+04   -2.87086e+06    5.64829e+05   -2.30603e+06    1.05597e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09614e+02   -2.07415e+02   -1.88225e+01    4.16787e-06


DD  step 95394999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       95395000   190790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41518e+03    2.40554e+04    1.66397e+04    1.42046e+03   -4.34173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29664e+03    1.40918e+05    4.70117e+05   -2.77217e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93343e+04   -2.87246e+06    5.64894e+05   -2.30756e+06    1.05604e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.08047e+02   -6.06785e+01    4.23095e-06


DD  step 95399999  vol min/aver 0.650  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       95400000   190800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54293e+03    2.42698e+04    1.64823e+04    1.41234e+03   -4.40628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25429e+03    1.41232e+05    4.73826e+05   -2.76795e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92950e+04   -2.87089e+06    5.66608e+05   -2.30428e+06    1.05611e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.07416e+02   -2.86072e-01    4.14825e-06


DD  step 95404999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       95405000   190810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60752e+03    2.46033e+04    1.64750e+04    1.45498e+03   -4.34823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14405e+03    1.40783e+05    4.72884e+05   -2.77135e+04   -3.53394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94662e+04   -2.87458e+06    5.65831e+05   -2.30875e+06    1.05618e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07924e+02   -9.45816e+01    4.23674e-06


DD  step 95409999  vol min/aver 0.660  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       95410000   190820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54253e+03    2.42725e+04    1.63785e+04    1.35560e+03   -4.13355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34925e+03    1.40978e+05    4.71539e+05   -2.77613e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92631e+04   -2.87049e+06    5.65034e+05   -2.30546e+06    1.05624e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.08642e+02    3.93267e+01    4.24304e-06


DD  step 95414999  vol min/aver 0.662  load imb.: force  4.6%  pme mesh/force 0.600
           Step           Time
       95415000   190830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66548e+03    2.40069e+04    1.65194e+04    1.42257e+03   -4.14496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16659e+03    1.41125e+05    4.71767e+05   -2.77070e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94798e+04   -2.86797e+06    5.64713e+05   -2.30326e+06    1.05631e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09550e+02   -2.07827e+02   -3.11375e+01    4.16851e-06


DD  step 95419999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       95420000   190840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36379e+03    2.39298e+04    1.66316e+04    1.47820e+03   -4.24781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23958e+03    1.41437e+05    4.71574e+05   -2.77182e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93351e+04   -2.87001e+06    5.64095e+05   -2.30592e+06    1.05638e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09211e+02   -2.07995e+02   -2.06950e+01    4.22000e-06


DD  step 95424999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       95425000   190850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49603e+03    2.36945e+04    1.66742e+04    1.50017e+03   -4.18371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27803e+03    1.41790e+05    4.70946e+05   -2.77517e+04   -3.52956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94715e+04   -2.87164e+06    5.66198e+05   -2.30545e+06    1.05644e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.08498e+02   -2.29000e+01    4.18611e-06


DD  step 95429999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       95430000   190860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33009e+03    2.38312e+04    1.65273e+04    1.40895e+03   -4.17805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18533e+03    1.41219e+05    4.76440e+05   -2.76919e+04   -3.53492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93557e+04   -2.87250e+06    5.66320e+05   -2.30618e+06    1.05651e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.07601e+02    7.92111e+01    4.20173e-06


DD  step 95434999  vol min/aver 0.663  load imb.: force  1.8%  pme mesh/force 0.568
           Step           Time
       95435000   190870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61520e+03    2.36877e+04    1.65538e+04    1.31814e+03   -4.21913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24783e+03    1.41214e+05    4.74816e+05   -2.77222e+04   -3.53297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92402e+04   -2.87222e+06    5.64887e+05   -2.30734e+06    1.05657e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.08055e+02    6.34418e+01    4.19225e-06


DD  step 95439999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       95440000   190880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54640e+03    2.40058e+04    1.64764e+04    1.41999e+03   -4.31588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21705e+03    1.41477e+05    4.71726e+05   -2.77309e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92870e+04   -2.87166e+06    5.65390e+05   -2.30627e+06    1.05665e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.08185e+02   -3.51126e+01    4.21153e-06


DD  step 95444999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       95445000   190890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87814e+03    2.41639e+04    1.64681e+04    1.34365e+03   -4.26841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27284e+03    1.41104e+05    4.74111e+05   -2.77632e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95231e+04   -2.87190e+06    5.67238e+05   -2.30466e+06    1.05671e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10934e+02   -2.08671e+02    2.43361e+01    4.25196e-06

Writing checkpoint, step 95446500 at Fri Sep 15 03:01:54 2023



DD  step 95449999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       95450000   190900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59567e+03    2.36477e+04    1.63672e+04    1.37597e+03   -4.10462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17709e+03    1.41088e+05    4.71842e+05   -2.76960e+04   -3.53111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93299e+04   -2.87349e+06    5.65875e+05   -2.30762e+06    1.05677e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.07662e+02   -7.34412e+01    4.19327e-06


DD  step 95454999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       95455000   190910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69893e+03    2.35892e+04    1.65241e+04    1.46321e+03   -4.22334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36586e+03    1.41735e+05    4.71794e+05   -2.76740e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93609e+04   -2.87037e+06    5.66549e+05   -2.30382e+06    1.05684e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.07333e+02   -4.76838e+01    4.21346e-06


DD  step 95459999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       95460000   190920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67440e+03    2.38864e+04    1.69551e+04    1.49766e+03   -4.40415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24493e+03    1.41147e+05    4.73755e+05   -2.77141e+04   -3.53123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93816e+04   -2.87081e+06    5.65620e+05   -2.30519e+06    1.05691e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.07933e+02    1.24037e+01    4.23574e-06


DD  step 95464999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       95465000   190930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64754e+03    2.40516e+04    1.65864e+04    1.52333e+03   -4.37228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14379e+03    1.40968e+05    4.75409e+05   -2.77417e+04   -3.53253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94476e+04   -2.87087e+06    5.65074e+05   -2.30580e+06    1.05698e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.08347e+02    4.05096e+01    4.18159e-06


DD  step 95469999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       95470000   190940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55401e+03    2.42379e+04    1.67242e+04    1.48223e+03   -4.29018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21934e+03    1.41455e+05    4.69944e+05   -2.76449e+04   -3.52484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94574e+04   -2.86770e+06    5.65051e+05   -2.30265e+06    1.05704e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.06898e+02   -5.40668e+01    4.36144e-06


DD  step 95474999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       95475000   190950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52275e+03    2.40045e+04    1.65839e+04    1.38431e+03   -4.20516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24090e+03    1.41131e+05    4.72004e+05   -2.76992e+04   -3.52767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94188e+04   -2.86928e+06    5.67286e+05   -2.30200e+06    1.05710e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.07710e+02    1.06118e+01    4.27439e-06


DD  step 95479999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       95480000   190960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66542e+03    2.41287e+04    1.63227e+04    1.43539e+03   -4.24194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18375e+03    1.41162e+05    4.71468e+05   -2.77030e+04   -3.52711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95814e+04   -2.86911e+06    5.64047e+05   -2.30506e+06    1.05718e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.07767e+02   -3.98648e+00    4.17874e-06


DD  step 95484999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       95485000   190970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60218e+03    2.35667e+04    1.62421e+04    1.40875e+03   -4.21581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34965e+03    1.41230e+05    4.76276e+05   -2.77414e+04   -3.53659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95011e+04   -2.87438e+06    5.66527e+05   -2.30785e+06    1.05724e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.08342e+02    1.29321e+02    4.17665e-06


DD  step 95489999  vol min/aver 0.664  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       95490000   190980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50910e+03    2.42161e+04    1.66700e+04    1.38166e+03   -4.13586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33881e+03    1.41664e+05    4.71881e+05   -2.76902e+04   -3.52880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94802e+04   -2.86949e+06    5.64216e+05   -2.30527e+06    1.05731e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.07576e+02   -1.53341e+01    4.37630e-06


DD  step 95494999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       95495000   190990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48227e+03    2.36913e+04    1.63351e+04    1.46015e+03   -4.21595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31361e+03    1.41072e+05    4.71697e+05   -2.77544e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93055e+04   -2.87076e+06    5.65238e+05   -2.30553e+06    1.05737e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.08537e+02    1.99264e+01    4.15420e-06


DD  step 95499999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       95500000   191000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58229e+03    2.39340e+04    1.63389e+04    1.42557e+03   -4.16230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17938e+03    1.40891e+05    4.72720e+05   -2.77510e+04   -3.53112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94998e+04   -2.87247e+06    5.63671e+05   -2.30879e+06    1.05744e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.08487e+02   -1.08872e+01    4.23561e-06


DD  step 95504999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       95505000   191010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41036e+03    2.34707e+04    1.64008e+04    1.34748e+03   -4.12101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38884e+03    1.41408e+05    4.72577e+05   -2.77407e+04   -3.53399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93479e+04   -2.87550e+06    5.64700e+05   -2.31080e+06    1.05751e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.08333e+02   -5.00295e+01    4.26566e-06


DD  step 95509999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       95510000   191020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66923e+03    2.38561e+04    1.66903e+04    1.45182e+03   -4.27600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33154e+03    1.40801e+05    4.74564e+05   -2.77182e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.89221e+04   -2.87413e+06    5.65102e+05   -2.30903e+06    1.05758e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.07995e+02    4.46660e+01    4.23043e-06


DD  step 95514999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       95515000   191030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58342e+03    2.42107e+04    1.66432e+04    1.49369e+03   -4.23120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25438e+03    1.41279e+05    4.71101e+05   -2.76746e+04   -3.52810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93575e+04   -2.87008e+06    5.64930e+05   -2.30515e+06    1.05765e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.07343e+02   -7.03446e+01    4.21044e-06


DD  step 95519999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       95520000   191040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79982e+03    2.39878e+04    1.64963e+04    1.47754e+03   -4.30798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27555e+03    1.41050e+05    4.72179e+05   -2.76997e+04   -3.52842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93570e+04   -2.86980e+06    5.67133e+05   -2.30267e+06    1.05772e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.07718e+02   -1.81882e+01    4.27033e-06


DD  step 95524999  vol min/aver 0.657  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       95525000   191050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58640e+03    2.39456e+04    1.66782e+04    1.38565e+03   -4.27626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33033e+03    1.40708e+05    4.71562e+05   -2.76492e+04   -3.52635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93822e+04   -2.86870e+06    5.64928e+05   -2.30377e+06    1.05778e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.06962e+02   -6.19481e+01    4.26065e-06


DD  step 95529999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       95530000   191060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52366e+03    2.41646e+04    1.65017e+04    1.44483e+03   -4.26031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17776e+03    1.41588e+05    4.72599e+05   -2.77097e+04   -3.52806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94018e+04   -2.86863e+06    5.66278e+05   -2.30235e+06    1.05785e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.07867e+02    2.54564e+01    4.17736e-06


DD  step 95534999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       95535000   191070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37150e+03    2.41610e+04    1.66484e+04    1.50218e+03   -4.33801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33752e+03    1.41392e+05    4.69642e+05   -2.76970e+04   -3.52425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95980e+04   -2.86763e+06    5.64721e+05   -2.30291e+06    1.05791e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.07678e+02    6.68301e+00    4.26790e-06


DD  step 95539999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       95540000   191080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37842e+03    2.38336e+04    1.65192e+04    1.43442e+03   -4.15630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31508e+03    1.41277e+05    4.74072e+05   -2.76465e+04   -3.52786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96316e+04   -2.86721e+06    5.65146e+05   -2.30206e+06    1.05797e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.06921e+02    9.20262e+00    4.27227e-06


DD  step 95544999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       95545000   191090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57812e+03    2.39720e+04    1.65066e+04    1.37004e+03   -4.08250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18345e+03    1.41691e+05    4.69433e+05   -2.77203e+04   -3.52674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94822e+04   -2.87033e+06    5.66547e+05   -2.30378e+06    1.05804e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.08026e+02   -2.89745e+01    4.11452e-06


DD  step 95549999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       95550000   191100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48730e+03    2.41488e+04    1.64272e+04    1.35677e+03   -4.24620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33866e+03    1.41237e+05    4.74235e+05   -2.77518e+04   -3.53392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95087e+04   -2.87318e+06    5.67356e+05   -2.30582e+06    1.05811e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.08499e+02    6.23676e+01    4.40430e-06


DD  step 95554999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       95555000   191110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60343e+03    2.38712e+04    1.62843e+04    1.41818e+03   -4.20058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35292e+03    1.41477e+05    4.72283e+05   -2.76678e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95248e+04   -2.86928e+06    5.66576e+05   -2.30270e+06    1.05818e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.07240e+02    5.70413e+00    4.22942e-06


DD  step 95559999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       95560000   191120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73558e+03    2.41862e+04    1.65217e+04    1.36484e+03   -4.19092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17632e+03    1.41376e+05    4.71461e+05   -2.76323e+04   -3.52400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94440e+04   -2.86555e+06    5.64536e+05   -2.30102e+06    1.05825e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09453e+02   -2.06709e+02   -2.35826e+01    4.39677e-06


DD  step 95564999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       95565000   191130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35689e+03    2.43686e+04    1.65802e+04    1.42479e+03   -4.18637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29518e+03    1.41210e+05    4.73206e+05   -2.77172e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94643e+04   -2.86924e+06    5.64636e+05   -2.30460e+06    1.05831e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.07980e+02    5.14005e+01    4.09020e-06


DD  step 95569999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       95570000   191140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50249e+03    2.40438e+04    1.67053e+04    1.42991e+03   -4.27861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17007e+03    1.40884e+05    4.72679e+05   -2.76772e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93293e+04   -2.87144e+06    5.65528e+05   -2.30592e+06    1.05838e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.07381e+02   -5.80332e+01    4.13601e-06


DD  step 95574999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       95575000   191150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38498e+03    2.39544e+04    1.65139e+04    1.41525e+03   -4.12078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35014e+03    1.41364e+05    4.72502e+05   -2.76738e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95330e+04   -2.86881e+06    5.63681e+05   -2.30513e+06    1.05844e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08985e+02   -2.07330e+02   -1.46858e+01    4.20904e-06

Writing checkpoint, step 95576350 at Fri Sep 15 03:16:54 2023



DD  step 95579999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       95580000   191160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27946e+03    2.40851e+04    1.66950e+04    1.39596e+03   -4.28964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40252e+03    1.41635e+05    4.70958e+05   -2.77357e+04   -3.52525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94267e+04   -2.86740e+06    5.65410e+05   -2.30199e+06    1.05851e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.08258e+02    1.03683e+01    4.16058e-06


DD  step 95584999  vol min/aver 0.693  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
       95585000   191170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78285e+03    2.40577e+04    1.66627e+04    1.53085e+03   -4.24406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36043e+03    1.40866e+05    4.72353e+05   -2.77441e+04   -3.52702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95913e+04   -2.86781e+06    5.67219e+05   -2.30059e+06    1.05858e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.08383e+02    8.44098e+01    4.23477e-06


DD  step 95589999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       95590000   191180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46139e+03    2.41153e+04    1.65726e+04    1.41398e+03   -4.31672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26375e+03    1.41525e+05    4.70097e+05   -2.77291e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.87140e+06    5.65598e+05   -2.30580e+06    1.05864e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.08159e+02   -5.93335e+01    4.24580e-06


DD  step 95594999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       95595000   191190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67415e+03    2.41118e+04    1.66360e+04    1.44374e+03   -4.36144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23870e+03    1.41260e+05    4.73945e+05   -2.76746e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93642e+04   -2.86772e+06    5.65218e+05   -2.30250e+06    1.05871e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.07342e+02    4.54479e+01    4.26231e-06


DD  step 95599999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       95600000   191200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58553e+03    2.38678e+04    1.67771e+04    1.45673e+03   -4.28000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34384e+03    1.41167e+05    4.71452e+05   -2.77477e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90596e+04   -2.87211e+06    5.66352e+05   -2.30575e+06    1.05878e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.08437e+02   -4.37786e+01    4.21911e-06


DD  step 95604999  vol min/aver 0.657  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       95605000   191210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83806e+03    2.38163e+04    1.64840e+04    1.55896e+03   -4.29826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27650e+03    1.41272e+05    4.72357e+05   -2.77258e+04   -3.52930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94970e+04   -2.87022e+06    5.68278e+05   -2.30194e+06    1.05884e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11505e+02   -2.08109e+02    1.22921e+01    4.32606e-06


DD  step 95609999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       95610000   191220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69416e+03    2.38860e+04    1.65092e+04    1.47645e+03   -4.19925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31741e+03    1.40949e+05    4.71764e+05   -2.76896e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95261e+04   -2.87110e+06    5.68195e+05   -2.30291e+06    1.05891e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11459e+02   -2.07567e+02   -6.78553e+01    4.25476e-06


DD  step 95614999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       95615000   191230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40529e+03    2.39514e+04    1.63313e+04    1.36519e+03   -4.35602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42444e+03    1.41365e+05    4.73581e+05   -2.76754e+04   -3.53377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96077e+04   -2.87377e+06    5.66456e+05   -2.30731e+06    1.05898e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.07354e+02    1.12776e+01    4.22927e-06


DD  step 95619999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.564
           Step           Time
       95620000   191240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46561e+03    2.37471e+04    1.66333e+04    1.36488e+03   -4.18442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16056e+03    1.41000e+05    4.74736e+05   -2.77125e+04   -3.53101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94043e+04   -2.87039e+06    5.64422e+05   -2.30597e+06    1.05904e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.07910e+02   -4.36946e+00    4.28381e-06


DD  step 95624999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       95625000   191250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38408e+03    2.39051e+04    1.65145e+04    1.41587e+03   -4.24380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32058e+03    1.41231e+05    4.72931e+05   -2.77622e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95250e+04   -2.87057e+06    5.63843e+05   -2.30672e+06    1.05911e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.08654e+02    5.25860e+01    4.17575e-06


DD  step 95629999  vol min/aver 0.695  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       95630000   191260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47449e+03    2.39929e+04    1.64946e+04    1.46254e+03   -4.29170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25802e+03    1.41153e+05    4.72970e+05   -2.77415e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96673e+04   -2.87052e+06    5.64874e+05   -2.30564e+06    1.05918e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.08344e+02    3.97202e+01    4.11496e-06


DD  step 95634999  vol min/aver 0.679  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       95635000   191270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60521e+03    2.44293e+04    1.65192e+04    1.30517e+03   -4.31230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37533e+03    1.40936e+05    4.72913e+05   -2.77465e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93938e+04   -2.86932e+06    5.67194e+05   -2.30213e+06    1.05924e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.08419e+02    8.38399e+01    4.23716e-06


DD  step 95639999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       95640000   191280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63717e+03    2.32806e+04    1.64631e+04    1.41707e+03   -4.12864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15523e+03    1.41730e+05    4.70746e+05   -2.77109e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92804e+04   -2.87198e+06    5.65231e+05   -2.30675e+06    1.05930e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.07885e+02   -5.60197e+01    4.22738e-06


DD  step 95644999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       95645000   191290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66825e+03    2.40862e+04    1.66316e+04    1.36606e+03   -4.29631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32647e+03    1.41305e+05    4.73872e+05   -2.77201e+04   -3.53171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94649e+04   -2.87101e+06    5.65617e+05   -2.30539e+06    1.05937e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.08023e+02    1.99067e+01    4.38262e-06


DD  step 95649999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       95650000   191300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60844e+03    2.38071e+04    1.66049e+04    1.36344e+03   -4.19905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28420e+03    1.41802e+05    4.72740e+05   -2.77046e+04   -3.52989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94600e+04   -2.87012e+06    5.65799e+05   -2.30432e+06    1.05944e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.07791e+02   -1.77893e+01    4.43581e-06


DD  step 95654999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       95655000   191310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66339e+03    2.38349e+04    1.62842e+04    1.45010e+03   -4.23732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19483e+03    1.41823e+05    4.74034e+05   -2.77001e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93186e+04   -2.87114e+06    5.66047e+05   -2.30510e+06    1.05951e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.07723e+02   -6.86032e+00    4.24501e-06


DD  step 95659999  vol min/aver 0.702  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       95660000   191320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49850e+03    2.37823e+04    1.65904e+04    1.40268e+03   -4.19563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28998e+03    1.41688e+05    4.75427e+05   -2.77255e+04   -3.53433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93854e+04   -2.87219e+06    5.65725e+05   -2.30646e+06    1.05957e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.08104e+02    8.73197e+01    4.32321e-06


DD  step 95664999  vol min/aver 0.704  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       95665000   191330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56672e+03    2.39784e+04    1.64751e+04    1.48278e+03   -4.10683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31049e+03    1.41371e+05    4.74066e+05   -2.77286e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93651e+04   -2.86996e+06    5.64895e+05   -2.30507e+06    1.05964e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.08151e+02    4.73556e+01    4.16555e-06


DD  step 95669999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       95670000   191340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28797e+03    2.38438e+04    1.63842e+04    1.39981e+03   -4.34630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41658e+03    1.41506e+05    4.72652e+05   -2.77162e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96678e+04   -2.87179e+06    5.64711e+05   -2.30708e+06    1.05971e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.07965e+02   -9.58211e+00    4.14198e-06


DD  step 95674999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       95675000   191350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54221e+03    2.40881e+04    1.66181e+04    1.32527e+03   -4.33810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18516e+03    1.40965e+05    4.70870e+05   -2.76793e+04   -3.52843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94542e+04   -2.87140e+06    5.66412e+05   -2.30499e+06    1.05978e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.07412e+02   -5.07112e+01    4.08320e-06


DD  step 95679999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       95680000   191360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36995e+03    2.37688e+04    1.63665e+04    1.40157e+03   -4.27648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30465e+03    1.41635e+05    4.70681e+05   -2.77258e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91835e+04   -2.87334e+06    5.66539e+05   -2.30680e+06    1.05984e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.08109e+02   -1.79989e+01    4.32062e-06


DD  step 95684999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       95685000   191370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65344e+03    2.37303e+04    1.63805e+04    1.45896e+03   -4.27475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32200e+03    1.41167e+05    4.71288e+05   -2.77053e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94615e+04   -2.87125e+06    5.63891e+05   -2.30736e+06    1.05991e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.07801e+02   -4.37745e+01    4.20810e-06


DD  step 95689999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       95690000   191380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52342e+03    2.40202e+04    1.64709e+04    1.48515e+03   -4.39120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38481e+03    1.41493e+05    4.68345e+05   -2.77329e+04   -3.52419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93264e+04   -2.86927e+06    5.67133e+05   -2.30214e+06    1.05998e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.08215e+02   -4.40131e+01    4.20526e-06


DD  step 95694999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       95695000   191390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55345e+03    2.36162e+04    1.63241e+04    1.45464e+03   -4.16969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27419e+03    1.41920e+05    4.73863e+05   -2.76782e+04   -3.53263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98469e+04   -2.87163e+06    5.67884e+05   -2.30374e+06    1.06004e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11289e+02   -2.07396e+02    1.03402e+01    4.41057e-06


DD  step 95699999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       95700000   191400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50490e+03    2.43004e+04    1.63667e+04    1.50252e+03   -4.20844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37573e+03    1.41208e+05    4.72730e+05   -2.77218e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93724e+04   -2.87023e+06    5.64800e+05   -2.30543e+06    1.06012e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.08048e+02    2.07138e+01    4.33250e-06


DD  step 95704999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       95705000   191410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57734e+03    2.41930e+04    1.64706e+04    1.37841e+03   -4.28825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21006e+03    1.40682e+05    4.69284e+05   -2.76926e+04   -3.52322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95758e+04   -2.86783e+06    5.65117e+05   -2.30271e+06    1.06017e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.07611e+02   -7.31974e+01    4.29425e-06

Writing checkpoint, step 95706100 at Fri Sep 15 03:31:54 2023



DD  step 95709999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       95710000   191420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03613e+03    2.39703e+04    1.62990e+04    1.41946e+03   -4.24292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31509e+03    1.41638e+05    4.74122e+05   -2.76973e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94356e+04   -2.86834e+06    5.63409e+05   -2.30493e+06    1.06024e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08835e+02   -2.07682e+02    1.01294e+02    4.32577e-06


DD  step 95714999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       95715000   191430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72373e+03    2.40345e+04    1.65050e+04    1.42576e+03   -4.28144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18282e+03    1.40921e+05    4.74450e+05   -2.77178e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95559e+04   -2.86960e+06    5.66375e+05   -2.30322e+06    1.06031e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.07988e+02    5.68733e+01    4.39824e-06


DD  step 95719999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       95720000   191440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54507e+03    2.36686e+04    1.65601e+04    1.41464e+03   -4.31225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25555e+03    1.41954e+05    4.70629e+05   -2.76983e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94262e+04   -2.87025e+06    5.64337e+05   -2.30592e+06    1.06038e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.07697e+02   -5.66816e+01    4.27699e-06


DD  step 95724999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       95725000   191450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59386e+03    2.37796e+04    1.65054e+04    1.53047e+03   -4.15375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20005e+03    1.41481e+05    4.70828e+05   -2.76703e+04   -3.52668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93423e+04   -2.86924e+06    5.64680e+05   -2.30456e+06    1.06044e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.07278e+02   -5.70612e+01    4.41396e-06


DD  step 95729999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       95730000   191460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64859e+03    2.37002e+04    1.66205e+04    1.37052e+03   -4.18653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23005e+03    1.41226e+05    4.72343e+05   -2.77008e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94825e+04   -2.87132e+06    5.64914e+05   -2.30641e+06    1.06051e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.07734e+02   -5.87816e+01    4.15543e-06


DD  step 95734999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       95735000   191470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47732e+03    2.37342e+04    1.65925e+04    1.45150e+03   -4.24654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35548e+03    1.41679e+05    4.72222e+05   -2.76700e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96846e+04   -2.87269e+06    5.67082e+05   -2.30561e+06    1.06057e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10849e+02   -2.07274e+02   -7.48089e+01    4.13964e-06


DD  step 95739999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       95740000   191480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75306e+03    2.38735e+04    1.66356e+04    1.36588e+03   -4.27612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33383e+03    1.41124e+05    4.72860e+05   -2.77397e+04   -3.53383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94825e+04   -2.87442e+06    5.66889e+05   -2.30753e+06    1.06064e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.08318e+02   -2.99508e+01    4.17081e-06


DD  step 95744999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       95745000   191490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45997e+03    2.45053e+04    1.66656e+04    1.40108e+03   -4.22490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34354e+03    1.41264e+05    4.71418e+05   -2.77195e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94535e+04   -2.87058e+06    5.67818e+05   -2.30277e+06    1.06071e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11253e+02   -2.08015e+02   -4.73110e+01    4.24201e-06


DD  step 95749999  vol min/aver 0.677  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       95750000   191500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22801e+03    2.40817e+04    1.66542e+04    1.44128e+03   -4.29514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30471e+03    1.41598e+05    4.70723e+05   -2.76937e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95877e+04   -2.87128e+06    5.65772e+05   -2.30551e+06    1.06077e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.07627e+02   -3.79745e+01    4.37542e-06


DD  step 95754999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       95755000   191510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45201e+03    2.40994e+04    1.66185e+04    1.39519e+03   -4.28481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30845e+03    1.41304e+05    4.71302e+05   -2.77752e+04   -3.52784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96058e+04   -2.86981e+06    5.67829e+05   -2.30198e+06    1.06084e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11258e+02   -2.08851e+02    3.28094e+00    4.22511e-06


DD  step 95759999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       95760000   191520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46432e+03    2.42374e+04    1.64676e+04    1.40812e+03   -4.16850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24331e+03    1.41757e+05    4.75466e+05   -2.77637e+04   -3.53386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94110e+04   -2.87134e+06    5.64767e+05   -2.30657e+06    1.06091e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.08677e+02    4.21820e+01    4.24236e-06


DD  step 95764999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       95765000   191530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39351e+03    2.38001e+04    1.65766e+04    1.48068e+03   -4.17287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39343e+03    1.41834e+05    4.70960e+05   -2.77233e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96708e+04   -2.86888e+06    5.64351e+05   -2.30453e+06    1.06098e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.08072e+02    1.22002e+01    4.23484e-06


DD  step 95769999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       95770000   191540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48864e+03    2.39339e+04    1.63074e+04    1.30125e+03   -4.31312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12327e+03    1.41427e+05    4.73908e+05   -2.76780e+04   -3.53473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95843e+04   -2.87465e+06    5.64841e+05   -2.30980e+06    1.06104e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.07393e+02   -2.69906e+01    4.22058e-06


DD  step 95774999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       95775000   191550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61362e+03    2.39478e+04    1.66023e+04    1.30880e+03   -4.33556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34010e+03    1.41764e+05    4.73764e+05   -2.77277e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92677e+04   -2.86855e+06    5.64401e+05   -2.30415e+06    1.06111e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.08138e+02    7.68362e+01    4.13197e-06


DD  step 95779999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       95780000   191560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47319e+03    2.40397e+04    1.64758e+04    1.45884e+03   -4.29091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28255e+03    1.41475e+05    4.72973e+05   -2.77078e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95264e+04   -2.87167e+06    5.64629e+05   -2.30704e+06    1.06118e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.07839e+02    3.36075e+01    4.26448e-06


DD  step 95784999  vol min/aver 0.709  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       95785000   191570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44702e+03    2.39166e+04    1.64949e+04    1.34508e+03   -4.24486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23315e+03    1.41974e+05    4.70741e+05   -2.76210e+04   -3.52673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96151e+04   -2.86883e+06    5.65186e+05   -2.30365e+06    1.06124e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.06541e+02   -1.21023e+02    4.17648e-06


DD  step 95789999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       95790000   191580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50358e+03    2.41429e+04    1.65022e+04    1.36795e+03   -4.28033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27420e+03    1.41605e+05    4.75438e+05   -2.76902e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96852e+04   -2.86867e+06    5.66431e+05   -2.30224e+06    1.06131e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.07575e+02    4.85021e+01    4.27057e-06


DD  step 95794999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       95795000   191590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55558e+03    2.43261e+04    1.63961e+04    1.28113e+03   -4.29086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15880e+03    1.41240e+05    4.72653e+05   -2.76676e+04   -3.52678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95867e+04   -2.86754e+06    5.65831e+05   -2.30171e+06    1.06138e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.07238e+02    3.35384e+01    4.19618e-06


DD  step 95799999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       95800000   191600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59485e+03    2.39009e+04    1.66447e+04    1.50297e+03   -4.21058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18350e+03    1.41954e+05    4.72032e+05   -2.76701e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94348e+04   -2.86970e+06    5.65123e+05   -2.30457e+06    1.06144e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.07274e+02   -7.09556e+01    4.15877e-06


DD  step 95804999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       95805000   191610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57158e+03    2.39906e+04    1.63087e+04    1.45373e+03   -4.34509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32064e+03    1.41734e+05    4.72299e+05   -2.77087e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94846e+04   -2.86837e+06    5.65581e+05   -2.30279e+06    1.06151e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.07853e+02    1.23263e+01    4.25998e-06


DD  step 95809999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       95810000   191620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47297e+03    2.37393e+04    1.67051e+04    1.41293e+03   -4.26231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29518e+03    1.41400e+05    4.71432e+05   -2.77747e+04   -3.53201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96452e+04   -2.87394e+06    5.63707e+05   -2.31024e+06    1.06157e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08999e+02   -2.08843e+02   -2.66926e+01    4.13159e-06


DD  step 95814999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       95815000   191630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39248e+03    2.38864e+04    1.65399e+04    1.35207e+03   -4.27661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24759e+03    1.41693e+05    4.74594e+05   -2.76952e+04   -3.53318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95447e+04   -2.87190e+06    5.65151e+05   -2.30675e+06    1.06165e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.07650e+02    1.74472e+01    4.23239e-06


DD  step 95819999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.596
           Step           Time
       95820000   191640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76379e+03    2.36572e+04    1.64594e+04    1.44972e+03   -4.27942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24256e+03    1.41788e+05    4.73404e+05   -2.76989e+04   -3.53126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94039e+04   -2.87107e+06    5.64516e+05   -2.30655e+06    1.06171e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09442e+02   -2.07706e+02   -2.71951e+01    4.24536e-06


DD  step 95824999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       95825000   191650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74626e+03    2.33970e+04    1.63675e+04    1.41337e+03   -4.39715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19995e+03    1.42116e+05    4.68844e+05   -2.76667e+04   -3.52516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94381e+04   -2.86970e+06    5.62836e+05   -2.30687e+06    1.06178e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08521e+02   -2.07223e+02   -1.45773e+02    4.17531e-06


DD  step 95829999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       95830000   191660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52947e+03    2.39631e+04    1.64133e+04    1.45006e+03   -4.19221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24617e+03    1.42013e+05    4.75359e+05   -2.76851e+04   -3.53473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93335e+04   -2.87230e+06    5.67623e+05   -2.30468e+06    1.06184e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11145e+02   -2.07499e+02    2.84454e+01    4.23263e-06


DD  step 95834999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       95835000   191670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36349e+03    2.41952e+04    1.65036e+04    1.51165e+03   -4.31277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21253e+03    1.41949e+05    4.70325e+05   -2.77044e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93699e+04   -2.87037e+06    5.64438e+05   -2.30593e+06    1.06191e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.07788e+02   -4.53829e+01    4.26110e-06

Writing checkpoint, step 95835750 at Fri Sep 15 03:46:54 2023



DD  step 95839999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       95840000   191680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45277e+03    2.39319e+04    1.66330e+04    1.31862e+03   -4.33892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22206e+03    1.41324e+05    4.71746e+05   -2.76833e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92996e+04   -2.87251e+06    5.64912e+05   -2.30760e+06    1.06198e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.07472e+02   -4.52429e+01    4.24379e-06


DD  step 95844999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       95845000   191690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39554e+03    2.38060e+04    1.67290e+04    1.40635e+03   -4.20792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16188e+03    1.42369e+05    4.73142e+05   -2.76704e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96722e+04   -2.86963e+06    5.64876e+05   -2.30476e+06    1.06205e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.07278e+02   -6.62756e+00    4.29210e-06


DD  step 95849999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       95850000   191700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69638e+03    2.37985e+04    1.64788e+04    1.47967e+03   -4.26829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36261e+03    1.41297e+05    4.70053e+05   -2.77162e+04   -3.52572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94340e+04   -2.86911e+06    5.65662e+05   -2.30344e+06    1.06211e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.07965e+02   -5.93700e+01    4.23483e-06


DD  step 95854999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       95855000   191710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71870e+03    2.40957e+04    1.67064e+04    1.50329e+03   -4.20228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17961e+03    1.41625e+05    4.73271e+05   -2.77493e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97763e+04   -2.86948e+06    5.65943e+05   -2.30354e+06    1.06218e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.08461e+02    2.77492e+01    4.20224e-06


DD  step 95859999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       95860000   191720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59356e+03    2.38276e+04    1.65772e+04    1.43326e+03   -4.11405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28157e+03    1.41853e+05    4.71422e+05   -2.76520e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95505e+04   -2.86956e+06    5.65101e+05   -2.30446e+06    1.06225e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.07004e+02   -4.09770e+01    4.22042e-06


DD  step 95864999  vol min/aver 0.702  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       95865000   191730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62074e+03    2.41198e+04    1.64087e+04    1.33899e+03   -4.18427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30135e+03    1.41423e+05    4.72935e+05   -2.77244e+04   -3.52862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94155e+04   -2.86897e+06    5.67985e+05   -2.30099e+06    1.06231e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.08088e+02    3.43174e+01    4.20903e-06


DD  step 95869999  vol min/aver 0.700  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       95870000   191740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30628e+03    2.38090e+04    1.64245e+04    1.40160e+03   -4.17985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44633e+03    1.41393e+05    4.75057e+05   -2.77196e+04   -3.53490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97031e+04   -2.87326e+06    5.64742e+05   -2.30852e+06    1.06238e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.08015e+02    2.66167e+01    4.26260e-06


DD  step 95874999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       95875000   191750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56424e+03    2.38438e+04    1.67001e+04    1.46092e+03   -4.19310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16718e+03    1.41993e+05    4.72496e+05   -2.77587e+04   -3.53106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93552e+04   -2.87143e+06    5.67122e+05   -2.30431e+06    1.06244e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10871e+02   -2.08602e+02    3.86953e+01    4.31233e-06


DD  step 95879999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       95880000   191760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50747e+03    2.42657e+04    1.64536e+04    1.64922e+03   -4.27628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17543e+03    1.41924e+05    4.70277e+05   -2.77277e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94081e+04   -2.87062e+06    5.65270e+05   -2.30535e+06    1.06251e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.08138e+02   -8.36082e+01    4.19738e-06


DD  step 95884999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       95885000   191770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62324e+03    2.39369e+04    1.64119e+04    1.47707e+03   -4.25489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21986e+03    1.41752e+05    4.73358e+05   -2.76533e+04   -3.53228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96284e+04   -2.87179e+06    5.66970e+05   -2.30482e+06    1.06258e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.07023e+02   -3.19470e+01    4.12783e-06


DD  step 95889999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       95890000   191780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69489e+03    2.38715e+04    1.65964e+04    1.41265e+03   -4.38789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15891e+03    1.42374e+05    4.70124e+05   -2.77117e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91908e+04   -2.87090e+06    5.65558e+05   -2.30534e+06    1.06264e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.07898e+02   -8.08787e+01    4.16735e-06


DD  step 95894999  vol min/aver 0.665  load imb.: force  3.7%  pme mesh/force 0.573
           Step           Time
       95895000   191790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46592e+03    2.38809e+04    1.66522e+04    1.40081e+03   -4.18171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41009e+03    1.41445e+05    4.70133e+05   -2.77064e+04   -3.52665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92078e+04   -2.86995e+06    5.67261e+05   -2.30268e+06    1.06271e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10947e+02   -2.07818e+02   -1.72572e+01    4.28170e-06


DD  step 95899999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       95900000   191800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50524e+03    2.35414e+04    1.65256e+04    1.44090e+03   -4.34589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30084e+03    1.41453e+05    4.72168e+05   -2.77261e+04   -3.53428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92277e+04   -2.87619e+06    5.63935e+05   -2.31226e+06    1.06277e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09124e+02   -2.08114e+02   -3.32486e+01    4.19366e-06


DD  step 95904999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       95905000   191810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55855e+03    2.38413e+04    1.66621e+04    1.36406e+03   -4.32334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30860e+03    1.41659e+05    4.69816e+05   -2.77447e+04   -3.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94984e+04   -2.86884e+06    5.68598e+05   -2.30024e+06    1.06284e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11680e+02   -2.08392e+02   -5.13911e+00    4.32756e-06


DD  step 95909999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       95910000   191820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58827e+03    2.35806e+04    1.66069e+04    1.45974e+03   -4.23090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20761e+03    1.41789e+05    4.72258e+05   -2.77113e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96531e+04   -2.87079e+06    5.66396e+05   -2.30440e+06    1.06291e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.07891e+02   -5.95996e+00    4.24818e-06


DD  step 95914999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       95915000   191830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60062e+03    2.41264e+04    1.64875e+04    1.35482e+03   -4.19096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22556e+03    1.41468e+05    4.69594e+05   -2.76744e+04   -3.52494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95071e+04   -2.86844e+06    5.67173e+05   -2.30127e+06    1.06297e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10899e+02   -2.07338e+02   -7.48311e+01    4.35542e-06


DD  step 95919999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       95920000   191840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57248e+03    2.38161e+04    1.65436e+04    1.32879e+03   -4.34013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30264e+03    1.41960e+05    4.74626e+05   -2.77185e+04   -3.53339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95277e+04   -2.87177e+06    5.67660e+05   -2.30411e+06    1.06305e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11166e+02   -2.08000e+02    5.41717e+01    4.32412e-06


DD  step 95924999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       95925000   191850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45934e+03    2.36746e+04    1.64815e+04    1.48704e+03   -4.03282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20445e+03    1.41975e+05    4.73228e+05   -2.76993e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94111e+04   -2.87119e+06    5.65618e+05   -2.30557e+06    1.06311e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.07711e+02   -3.87635e+01    4.23013e-06


DD  step 95929999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       95930000   191860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32799e+03    2.34184e+04    1.65794e+04    1.45496e+03   -4.26179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33646e+03    1.41645e+05    4.71949e+05   -2.77677e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94973e+04   -2.87135e+06    5.64380e+05   -2.30697e+06    1.06318e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.08737e+02    1.45443e+01    4.29645e-06


DD  step 95934999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       95935000   191870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59682e+03    2.38847e+04    1.65470e+04    1.44798e+03   -4.13765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09796e+03    1.41177e+05    4.72504e+05   -2.76839e+04   -3.52963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95557e+04   -2.87064e+06    5.63414e+05   -2.30722e+06    1.06325e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08838e+02   -2.07480e+02   -7.84295e+01    4.30821e-06


DD  step 95939999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       95940000   191880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53741e+03    2.41374e+04    1.67968e+04    1.49188e+03   -4.22141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27179e+03    1.41651e+05    4.76062e+05   -2.77323e+04   -3.53306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91080e+04   -2.86996e+06    5.65110e+05   -2.30485e+06    1.06332e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.08206e+02    5.24700e+01    4.23678e-06


DD  step 95944999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       95945000   191890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39539e+03    2.39658e+04    1.65734e+04    1.39366e+03   -4.19977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27957e+03    1.41698e+05    4.74776e+05   -2.77169e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96307e+04   -2.87200e+06    5.64357e+05   -2.30764e+06    1.06338e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.07976e+02    6.60275e+01    4.24148e-06


DD  step 95949999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       95950000   191900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55643e+03    2.39069e+04    1.63819e+04    1.51710e+03   -4.20577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46014e+03    1.42073e+05    4.71881e+05   -2.77120e+04   -3.52924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92417e+04   -2.87013e+06    5.67637e+05   -2.30250e+06    1.06345e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11153e+02   -2.07902e+02    1.21744e+01    4.23228e-06


DD  step 95954999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       95955000   191910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56384e+03    2.38461e+04    1.66781e+04    1.39437e+03   -4.14929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12552e+03    1.41934e+05    4.71304e+05   -2.76982e+04   -3.52893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95437e+04   -2.87039e+06    5.64221e+05   -2.30617e+06    1.06351e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09280e+02   -2.07695e+02   -6.18863e+01    4.24346e-06


DD  step 95959999  vol min/aver 0.697  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       95960000   191920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55140e+03    2.40616e+04    1.65278e+04    1.41019e+03   -4.08110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30893e+03    1.40999e+05    4.73180e+05   -2.77115e+04   -3.53065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95952e+04   -2.87081e+06    5.64584e+05   -2.30623e+06    1.06359e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.07894e+02    6.28220e+01    4.29369e-06


DD  step 95964999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       95965000   191930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31105e+03    2.39606e+04    1.64417e+04    1.39941e+03   -4.25521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23231e+03    1.41149e+05    4.75170e+05   -2.77141e+04   -3.53283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95655e+04   -2.87157e+06    5.66950e+05   -2.30462e+06    1.06364e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10777e+02   -2.07933e+02    6.45176e+01    4.29591e-06

Writing checkpoint, step 95965350 at Fri Sep 15 04:01:54 2023



DD  step 95969999  vol min/aver 0.669  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       95970000   191940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39274e+03    2.38182e+04    1.65213e+04    1.42091e+03   -4.28477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29891e+03    1.41388e+05    4.71801e+05   -2.77133e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94966e+04   -2.87115e+06    5.63822e+05   -2.30733e+06    1.06371e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09062e+02   -2.07921e+02   -2.39999e+01    4.19670e-06


DD  step 95974999  vol min/aver 0.695  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       95975000   191950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55534e+03    2.37563e+04    1.66986e+04    1.35821e+03   -4.25277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26184e+03    1.40785e+05    4.70402e+05   -2.76990e+04   -3.52457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95108e+04   -2.86819e+06    5.65294e+05   -2.30290e+06    1.06378e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.07707e+02   -3.88612e+01    4.30230e-06


DD  step 95979999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       95980000   191960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47138e+03    2.40390e+04    1.64583e+04    1.37946e+03   -4.26091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21748e+03    1.41047e+05    4.75276e+05   -2.77410e+04   -3.53655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91911e+04   -2.87547e+06    5.63844e+05   -2.31162e+06    1.06385e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.08337e+02    3.33608e+01    4.27627e-06


DD  step 95984999  vol min/aver 0.657  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       95985000   191970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72228e+03    2.41216e+04    1.64357e+04    1.32915e+03   -4.12669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23061e+03    1.41226e+05    4.73031e+05   -2.77274e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93910e+04   -2.87003e+06    5.69307e+05   -2.30072e+06    1.06391e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.08132e+02    5.51592e+01    4.32742e-06


DD  step 95989999  vol min/aver 0.681  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       95990000   191980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43555e+03    2.38775e+04    1.64411e+04    1.41206e+03   -4.14618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34273e+03    1.41288e+05    4.73306e+05   -2.77284e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93808e+04   -2.86966e+06    5.63914e+05   -2.30575e+06    1.06398e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09112e+02   -2.08148e+02    3.50327e+01    4.25852e-06


DD  step 95994999  vol min/aver 0.647  load imb.: force  1.9%  pme mesh/force 0.568
           Step           Time
       95995000   191990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68669e+03    2.40934e+04    1.63204e+04    1.38238e+03   -4.22374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23652e+03    1.40984e+05    4.74895e+05   -2.77264e+04   -3.53392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93310e+04   -2.87294e+06    5.68079e+05   -2.30486e+06    1.06405e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11395e+02   -2.08117e+02    2.72942e+01    4.43517e-06


DD  step 95999999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       96000000   192000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59739e+03    2.40977e+04    1.66600e+04    1.43769e+03   -4.30902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34375e+03    1.40704e+05    4.70634e+05   -2.77265e+04   -3.52463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95336e+04   -2.86765e+06    5.65581e+05   -2.30207e+06    1.06412e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.08119e+02    1.68062e+00    4.31533e-06


DD  step 96004999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       96005000   192010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34163e+03    2.41116e+04    1.66310e+04    1.40205e+03   -4.08383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43822e+03    1.41241e+05    4.73582e+05   -2.76907e+04   -3.53255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93895e+04   -2.87218e+06    5.64445e+05   -2.30774e+06    1.06419e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.07582e+02    1.03465e+01    4.23497e-06


DD  step 96009999  vol min/aver 0.622  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       96010000   192020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60440e+03    2.41488e+04    1.64676e+04    1.39227e+03   -4.24916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30725e+03    1.40485e+05    4.72475e+05   -2.76972e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94791e+04   -2.86938e+06    5.66484e+05   -2.30290e+06    1.06425e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.07680e+02   -2.20383e-01    4.33586e-06


DD  step 96014999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.570
           Step           Time
       96015000   192030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54051e+03    2.41019e+04    1.66991e+04    1.41915e+03   -4.17573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21887e+03    1.40657e+05    4.72288e+05   -2.77498e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94018e+04   -2.87183e+06    5.62706e+05   -2.30912e+06    1.06432e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08450e+02   -2.08468e+02   -2.97057e+01    4.26667e-06


DD  step 96019999  vol min/aver 0.658  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       96020000   192040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69493e+03    2.35681e+04    1.63530e+04    1.47234e+03   -4.21052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22057e+03    1.41526e+05    4.71834e+05   -2.77079e+04   -3.52800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94770e+04   -2.86977e+06    5.66590e+05   -2.30318e+06    1.06438e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.07841e+02   -1.44343e+01    4.19796e-06


DD  step 96024999  vol min/aver 0.655  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       96025000   192050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23013e+03    2.38649e+04    1.65758e+04    1.40718e+03   -4.24514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29613e+03    1.41273e+05    4.70202e+05   -2.76867e+04   -3.52805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94534e+04   -2.87168e+06    5.65318e+05   -2.30637e+06    1.06444e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.07523e+02   -8.50191e+01    4.31272e-06


DD  step 96029999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       96030000   192060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49730e+03    2.37623e+04    1.64475e+04    1.51385e+03   -4.17868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44583e+03    1.40969e+05    4.73145e+05   -2.77114e+04   -3.53048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93347e+04   -2.87126e+06    5.66873e+05   -2.30438e+06    1.06451e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.07893e+02    3.99006e+01    4.24938e-06


DD  step 96034999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       96035000   192070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32876e+03    2.41848e+04    1.67731e+04    1.49330e+03   -4.19196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45411e+03    1.41182e+05    4.75917e+05   -2.77015e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95350e+04   -2.86737e+06    5.64778e+05   -2.30259e+06    1.06458e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.07745e+02    1.40844e+02    4.28042e-06


DD  step 96039999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       96040000   192080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30027e+03    2.38631e+04    1.62662e+04    1.37323e+03   -4.04306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34263e+03    1.41384e+05    4.72165e+05   -2.77268e+04   -3.53062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96861e+04   -2.87201e+06    5.64788e+05   -2.30722e+06    1.06465e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.08124e+02    2.06076e+01    4.21401e-06


DD  step 96044999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       96045000   192090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46846e+03    2.38200e+04    1.65458e+04    1.47831e+03   -4.28523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18994e+03    1.41309e+05    4.74501e+05   -2.77498e+04   -3.53503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93989e+04   -2.87435e+06    5.64510e+05   -2.30984e+06    1.06471e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.08470e+02    5.76462e-01    4.27378e-06


DD  step 96049999  vol min/aver 0.673  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       96050000   192100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74600e+03    2.39193e+04    1.66624e+04    1.39446e+03   -4.29463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46898e+03    1.40979e+05    4.73593e+05   -2.77599e+04   -3.53139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94422e+04   -2.87124e+06    5.66529e+05   -2.30471e+06    1.06478e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.08620e+02    5.08373e+01    4.20157e-06


DD  step 96054999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       96055000   192110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26045e+03    2.37663e+04    1.65803e+04    1.41011e+03   -4.22124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37728e+03    1.41452e+05    4.69879e+05   -2.76413e+04   -3.52263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95959e+04   -2.86617e+06    5.64282e+05   -2.30189e+06    1.06484e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09314e+02   -2.06844e+02   -5.12327e+01    4.28355e-06


DD  step 96059999  vol min/aver 0.640  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       96060000   192120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49609e+03    2.38976e+04    1.67627e+04    1.44711e+03   -4.25868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13468e+03    1.41142e+05    4.70496e+05   -2.77122e+04   -3.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94170e+04   -2.86854e+06    5.64502e+05   -2.30403e+06    1.06491e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.07904e+02   -7.81246e+01    4.33957e-06


DD  step 96064999  vol min/aver 0.667  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       96065000   192130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30721e+03    2.39493e+04    1.65842e+04    1.43668e+03   -4.27529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36134e+03    1.41159e+05    4.75773e+05   -2.77385e+04   -3.53547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96009e+04   -2.87331e+06    5.65963e+05   -2.30735e+06    1.06498e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.08300e+02    9.76445e+01    4.19325e-06


DD  step 96069999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       96070000   192140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25429e+03    2.37694e+04    1.65052e+04    1.44802e+03   -4.15894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20635e+03    1.41479e+05    4.73171e+05   -2.77486e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94224e+04   -2.87296e+06    5.64003e+05   -2.30896e+06    1.06504e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09161e+02   -2.08451e+02    8.63043e+00    4.27834e-06


DD  step 96074999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       96075000   192150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26784e+03    2.38169e+04    1.65942e+04    1.41873e+03   -4.47534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29206e+03    1.41508e+05    4.74828e+05   -2.77929e+04   -3.53485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95287e+04   -2.87386e+06    5.66057e+05   -2.30780e+06    1.06511e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.09116e+02    1.20304e+02    4.25360e-06


DD  step 96079999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       96080000   192160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66820e+03    2.41465e+04    1.62979e+04    1.41687e+03   -4.27170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17091e+03    1.41471e+05    4.71536e+05   -2.77123e+04   -3.52757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95499e+04   -2.86930e+06    5.64622e+05   -2.30468e+06    1.06517e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.07906e+02   -8.69990e+01    4.31739e-06


DD  step 96084999  vol min/aver 0.673  load imb.: force  3.8%  pme mesh/force 0.583
           Step           Time
       96085000   192170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42462e+03    2.40972e+04    1.64055e+04    1.39732e+03   -4.29956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24815e+03    1.41773e+05    4.73394e+05   -2.76844e+04   -3.53224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95223e+04   -2.87196e+06    5.66500e+05   -2.30546e+06    1.06524e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.07488e+02    1.25963e+00    4.15289e-06


DD  step 96089999  vol min/aver 0.653  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       96090000   192180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45106e+03    2.44446e+04    1.63569e+04    1.44420e+03   -4.22503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36738e+03    1.41424e+05    4.72778e+05   -2.77343e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95690e+04   -2.86988e+06    5.65487e+05   -2.30439e+06    1.06531e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.08237e+02    4.69921e+01    4.17202e-06

Writing checkpoint, step 96094900 at Fri Sep 15 04:16:54 2023



DD  step 96094999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       96095000   192190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34838e+03    2.40077e+04    1.65812e+04    1.49681e+03   -4.31009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38784e+03    1.40969e+05    4.74719e+05   -2.76968e+04   -3.53312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94995e+04   -2.87212e+06    5.63643e+05   -2.30848e+06    1.06538e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.07674e+02    2.28825e+01    4.24570e-06


DD  step 96099999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       96100000   192200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52508e+03    2.43058e+04    1.64234e+04    1.40547e+03   -4.19947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14471e+03    1.41321e+05    4.71808e+05   -2.77239e+04   -3.52820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92689e+04   -2.86992e+06    5.63488e+05   -2.30643e+06    1.06544e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08879e+02   -2.08080e+02    2.42052e+01    4.20137e-06


DD  step 96104999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       96105000   192210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36169e+03    2.38616e+04    1.66734e+04    1.39531e+03   -4.27254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28828e+03    1.41170e+05    4.72921e+05   -2.76847e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94567e+04   -2.86945e+06    5.63118e+05   -2.30634e+06    1.06551e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08676e+02   -2.07493e+02   -1.38359e+01    4.23318e-06


DD  step 96109999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       96110000   192220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53785e+03    2.39581e+04    1.66403e+04    1.37753e+03   -4.28571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35113e+03    1.41041e+05    4.74900e+05   -2.77226e+04   -3.53332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94329e+04   -2.87209e+06    5.65956e+05   -2.30613e+06    1.06558e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.08061e+02    5.18609e+01    4.33552e-06


DD  step 96114999  vol min/aver 0.671  load imb.: force  3.3%  pme mesh/force 0.553
           Step           Time
       96115000   192230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50656e+03    2.39306e+04    1.66623e+04    1.40623e+03   -4.23308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22908e+03    1.41020e+05    4.69712e+05   -2.77462e+04   -3.52518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95724e+04   -2.86912e+06    5.64773e+05   -2.30435e+06    1.06565e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.08415e+02   -4.99110e+01    4.30343e-06


DD  step 96119999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       96120000   192240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60292e+03    2.41256e+04    1.65930e+04    1.39215e+03   -4.20926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31266e+03    1.41194e+05    4.72259e+05   -2.77049e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95541e+04   -2.86897e+06    5.66282e+05   -2.30269e+06    1.06571e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.07795e+02   -1.41164e+01    4.20515e-06


DD  step 96124999  vol min/aver 0.645  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       96125000   192250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49976e+03    2.39115e+04    1.63720e+04    1.48106e+03   -4.25720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28111e+03    1.41568e+05    4.70375e+05   -2.76927e+04   -3.52575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94466e+04   -2.86877e+06    5.65402e+05   -2.30336e+06    1.06577e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.07613e+02   -2.74807e+01    4.22800e-06


DD  step 96129999  vol min/aver 0.662  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       96130000   192260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41682e+03    2.37443e+04    1.66526e+04    1.46398e+03   -4.37130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31396e+03    1.41150e+05    4.73906e+05   -2.77093e+04   -3.53227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93087e+04   -2.87239e+06    5.63964e+05   -2.30843e+06    1.06584e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.07861e+02    3.82093e+01    4.31321e-06


DD  step 96134999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       96135000   192270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50219e+03    2.40704e+04    1.64292e+04    1.52405e+03   -4.18512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37988e+03    1.41633e+05    4.70105e+05   -2.76399e+04   -3.52748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96436e+04   -2.87002e+06    5.63950e+05   -2.30607e+06    1.06591e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.06823e+02   -9.19816e+01    4.24253e-06


DD  step 96139999  vol min/aver 0.668  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       96140000   192280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44914e+03    2.41990e+04    1.65007e+04    1.43754e+03   -4.21597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39949e+03    1.41431e+05    4.73258e+05   -2.77159e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97019e+04   -2.86707e+06    5.63310e+05   -2.30376e+06    1.06598e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08781e+02   -2.07961e+02    7.81608e+01    4.12282e-06


DD  step 96144999  vol min/aver 0.652  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       96145000   192290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44630e+03    2.40506e+04    1.65030e+04    1.43745e+03   -4.30946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29235e+03    1.41838e+05    4.69430e+05   -2.77018e+04   -3.52621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95881e+04   -2.86963e+06    5.63750e+05   -2.30588e+06    1.06605e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09022e+02   -2.07750e+02   -4.62194e+01    4.14318e-06


DD  step 96149999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       96150000   192300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67427e+03    2.40027e+04    1.64984e+04    1.49598e+03   -4.26671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12960e+03    1.41466e+05    4.76174e+05   -2.76836e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93955e+04   -2.87245e+06    5.65976e+05   -2.30647e+06    1.06611e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.07477e+02   -4.88750e+00    4.25292e-06


DD  step 96154999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       96155000   192310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72635e+03    2.37917e+04    1.64670e+04    1.41523e+03   -4.23535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30850e+03    1.41426e+05    4.72773e+05   -2.76913e+04   -3.53043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94870e+04   -2.87096e+06    5.66362e+05   -2.30460e+06    1.06617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.07591e+02   -2.37409e+01    4.22638e-06


DD  step 96159999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       96160000   192320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39294e+03    2.41290e+04    1.65146e+04    1.38190e+03   -4.22380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35006e+03    1.41503e+05    4.70369e+05   -2.77147e+04   -3.52769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96160e+04   -2.87037e+06    5.65322e+05   -2.30505e+06    1.06624e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.07943e+02    9.35785e+00    4.19988e-06


DD  step 96164999  vol min/aver 0.662  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       96165000   192330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32187e+03    2.38400e+04    1.64721e+04    1.31338e+03   -4.15707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31832e+03    1.41014e+05    4.70127e+05   -2.76982e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93165e+04   -2.87128e+06    5.63924e+05   -2.30736e+06    1.06630e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09118e+02   -2.07695e+02   -3.38758e+01    4.21024e-06


DD  step 96169999  vol min/aver 0.640  load imb.: force  4.5%  pme mesh/force 0.586
           Step           Time
       96170000   192340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64137e+03    2.42392e+04    1.63866e+04    1.44848e+03   -4.13233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18447e+03    1.41345e+05    4.71299e+05   -2.77358e+04   -3.52698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94720e+04   -2.86883e+06    5.66648e+05   -2.30218e+06    1.06637e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.08259e+02   -2.94101e+01    4.33715e-06


DD  step 96174999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       96175000   192350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67015e+03    2.45321e+04    1.64275e+04    1.43372e+03   -4.24156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17084e+03    1.41140e+05    4.72049e+05   -2.76838e+04   -3.52595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95666e+04   -2.86689e+06    5.65628e+05   -2.30126e+06    1.06644e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.07479e+02    4.12826e+01    4.27250e-06


DD  step 96179999  vol min/aver 0.640  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       96180000   192360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31781e+03    2.38440e+04    1.66692e+04    1.48558e+03   -4.42012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25662e+03    1.41825e+05    4.71442e+05   -2.77211e+04   -3.52898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93554e+04   -2.87093e+06    5.62883e+05   -2.30804e+06    1.06651e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08547e+02   -2.08039e+02   -5.51522e+01    4.21923e-06


DD  step 96184999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       96185000   192370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60095e+03    2.40226e+04    1.65339e+04    1.31597e+03   -4.34311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15665e+03    1.41120e+05    4.70786e+05   -2.77261e+04   -3.52740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95369e+04   -2.87040e+06    5.66754e+05   -2.30364e+06    1.06657e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.08114e+02   -6.40374e+01    4.27016e-06


DD  step 96189999  vol min/aver 0.671  load imb.: force  3.8%  pme mesh/force 0.571
           Step           Time
       96190000   192380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72991e+03    2.39179e+04    1.65549e+04    1.44032e+03   -4.35531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10000e+03    1.41452e+05    4.73782e+05   -2.77083e+04   -3.53103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94909e+04   -2.87063e+06    5.64413e+05   -2.30621e+06    1.06664e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09386e+02   -2.07847e+02   -4.59940e+01    4.32357e-06


DD  step 96194999  vol min/aver 0.663  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       96195000   192390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39272e+03    2.40007e+04    1.65383e+04    1.44864e+03   -4.33406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21700e+03    1.41801e+05    4.71294e+05   -2.77330e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94824e+04   -2.86984e+06    5.65021e+05   -2.30482e+06    1.06671e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.08216e+02   -9.86995e+00    4.28541e-06


DD  step 96199999  vol min/aver 0.654  load imb.: force  2.0%  pme mesh/force 0.572
           Step           Time
       96200000   192400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57037e+03    2.41279e+04    1.65212e+04    1.36970e+03   -4.20609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21655e+03    1.41524e+05    4.71640e+05   -2.76716e+04   -3.52854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94803e+04   -2.86997e+06    5.67197e+05   -2.30278e+06    1.06677e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10912e+02   -2.07296e+02   -9.13785e+00    4.29896e-06


DD  step 96204999  vol min/aver 0.660  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       96205000   192410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18206e+03    2.36945e+04    1.66657e+04    1.45457e+03   -4.36728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40586e+03    1.41698e+05    4.72248e+05   -2.77172e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95112e+04   -2.87114e+06    5.64311e+05   -2.30683e+06    1.06684e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.07981e+02    1.83223e+01    4.05646e-06


DD  step 96209999  vol min/aver 0.671  load imb.: force  1.6%  pme mesh/force 0.566
           Step           Time
       96210000   192420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70291e+03    2.41365e+04    1.63365e+04    1.40788e+03   -4.21137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12340e+03    1.41233e+05    4.71907e+05   -2.76247e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94554e+04   -2.87116e+06    5.65930e+05   -2.30523e+06    1.06691e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.06596e+02   -9.53232e+01    4.27709e-06


DD  step 96214999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       96215000   192430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48501e+03    2.36531e+04    1.66314e+04    1.38793e+03   -4.32944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20472e+03    1.41116e+05    4.75844e+05   -2.76696e+04   -3.53505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96138e+04   -2.87312e+06    5.65056e+05   -2.30806e+06    1.06698e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.07267e+02    1.38053e+01    4.26593e-06


DD  step 96219999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       96220000   192440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54372e+03    2.41558e+04    1.65379e+04    1.49861e+03   -4.36311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34665e+03    1.41455e+05    4.70856e+05   -2.76976e+04   -3.52526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97114e+04   -2.86722e+06    5.67730e+05   -2.29949e+06    1.06704e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11204e+02   -2.07687e+02   -2.12690e+01    4.34198e-06

Writing checkpoint, step 96224550 at Fri Sep 15 04:31:54 2023



DD  step 96224999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       96225000   192450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17360e+03    2.40060e+04    1.65012e+04    1.39844e+03   -4.28834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45830e+03    1.41289e+05    4.71848e+05   -2.76964e+04   -3.53052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94210e+04   -2.87241e+06    5.66605e+05   -2.30581e+06    1.06710e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.07668e+02    8.00392e+00    4.27522e-06


DD  step 96229999  vol min/aver 0.649  load imb.: force  1.8%  pme mesh/force 0.575
           Step           Time
       96230000   192460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83154e+03    2.38120e+04    1.63915e+04    1.39653e+03   -4.31955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40629e+03    1.41625e+05    4.72015e+05   -2.77055e+04   -3.53071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93878e+04   -2.87187e+06    5.64952e+05   -2.30692e+06    1.06718e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.07805e+02   -3.94794e+01    4.29707e-06


DD  step 96234999  vol min/aver 0.642  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       96235000   192470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45993e+03    2.40334e+04    1.65838e+04    1.44197e+03   -4.20930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35181e+03    1.41561e+05    4.71337e+05   -2.76744e+04   -3.52834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96031e+04   -2.86985e+06    5.65767e+05   -2.30409e+06    1.06724e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.07339e+02   -1.32085e+01    4.29156e-06


DD  step 96239999  vol min/aver 0.642  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       96240000   192480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58490e+03    2.39023e+04    1.65861e+04    1.45931e+03   -4.22121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19840e+03    1.41641e+05    4.74609e+05   -2.77105e+04   -3.53323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94846e+04   -2.87170e+06    5.67755e+05   -2.30394e+06    1.06731e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11218e+02   -2.07879e+02    1.90914e+01    4.24819e-06


DD  step 96244999  vol min/aver 0.650  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       96245000   192490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66527e+03    2.41580e+04    1.64267e+04    1.38673e+03   -4.31462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24515e+03    1.41217e+05    4.70659e+05   -2.77311e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94827e+04   -2.86815e+06    5.66162e+05   -2.30199e+06    1.06737e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.08188e+02   -9.61842e+00    4.33638e-06


DD  step 96249999  vol min/aver 0.628  load imb.: force  1.7%  pme mesh/force 0.569
           Step           Time
       96250000   192500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69392e+03    2.40634e+04    1.65622e+04    1.38043e+03   -4.31701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27428e+03    1.41224e+05    4.72536e+05   -2.77436e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92846e+04   -2.87201e+06    5.65774e+05   -2.30624e+06    1.06745e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.08376e+02    1.63956e+01    4.29066e-06


DD  step 96254999  vol min/aver 0.634  load imb.: force  3.7%  pme mesh/force 0.569
           Step           Time
       96255000   192510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42800e+03    2.44147e+04    1.64300e+04    1.42740e+03   -4.26503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21010e+03    1.40875e+05    4.74158e+05   -2.77117e+04   -3.53338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94099e+04   -2.87301e+06    5.65469e+05   -2.30754e+06    1.06751e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.07897e+02   -1.00280e+01    4.33343e-06


DD  step 96259999  vol min/aver 0.629  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       96260000   192520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43988e+03    2.40948e+04    1.66451e+04    1.37415e+03   -4.32114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20170e+03    1.41307e+05    4.71938e+05   -2.77260e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95965e+04   -2.86953e+06    5.64828e+05   -2.30470e+06    1.06758e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.08112e+02   -1.55666e+01    4.25325e-06


DD  step 96264999  vol min/aver 0.626  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       96265000   192530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52323e+03    2.40821e+04    1.66061e+04    1.49427e+03   -4.30712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33999e+03    1.41456e+05    4.68117e+05   -2.77111e+04   -3.52462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92155e+04   -2.86980e+06    5.68366e+05   -2.30144e+06    1.06764e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11553e+02   -2.07888e+02   -7.32208e+01    4.29951e-06


DD  step 96269999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       96270000   192540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61115e+03    2.40332e+04    1.65582e+04    1.43696e+03   -4.36013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32004e+03    1.41375e+05    4.71938e+05   -2.77088e+04   -3.52837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93807e+04   -2.86978e+06    5.67657e+05   -2.30213e+06    1.06771e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.07854e+02   -8.78140e+00    4.22688e-06


DD  step 96274999  vol min/aver 0.642  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       96275000   192550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42948e+03    2.40751e+04    1.64782e+04    1.46323e+03   -4.25515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26463e+03    1.41656e+05    4.73927e+05   -2.76892e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92548e+04   -2.87248e+06    5.65343e+05   -2.30714e+06    1.06777e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.07561e+02   -2.51845e+01    4.32833e-06


DD  step 96279999  vol min/aver 0.651  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       96280000   192560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46258e+03    2.39404e+04    1.64541e+04    1.47017e+03   -4.31064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46111e+03    1.41602e+05    4.70035e+05   -2.77588e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97304e+04   -2.86988e+06    5.68293e+05   -2.30159e+06    1.06784e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11513e+02   -2.08603e+02    2.12812e+01    4.33694e-06


DD  step 96284999  vol min/aver 0.657  load imb.: force  2.2%  pme mesh/force 0.586
           Step           Time
       96285000   192570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56980e+03    2.39207e+04    1.66755e+04    1.57078e+03   -4.31598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32901e+03    1.41496e+05    4.70458e+05   -2.76955e+04   -3.52441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95684e+04   -2.86683e+06    5.66798e+05   -2.30003e+06    1.06791e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.07655e+02   -1.29257e+01    4.24754e-06


DD  step 96289999  vol min/aver 0.651  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       96290000   192580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49966e+03    2.36780e+04    1.65274e+04    1.45724e+03   -4.23329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28978e+03    1.41707e+05    4.75571e+05   -2.77235e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95664e+04   -2.87299e+06    5.63898e+05   -2.30909e+06    1.06798e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09104e+02   -2.08075e+02    7.02415e+01    4.23284e-06


DD  step 96294999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       96295000   192590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73635e+03    2.38602e+04    1.65239e+04    1.42698e+03   -4.24373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15768e+03    1.41282e+05    4.74071e+05   -2.77022e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95107e+04   -2.87043e+06    5.65963e+05   -2.30446e+06    1.06804e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.07754e+02    1.54384e+00    4.28790e-06


DD  step 96299999  vol min/aver 0.642  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       96300000   192600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38917e+03    2.44268e+04    1.65509e+04    1.44078e+03   -4.31759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25153e+03    1.41661e+05    4.71568e+05   -2.76954e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93776e+04   -2.86815e+06    5.67131e+05   -2.30102e+06    1.06811e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10876e+02   -2.07653e+02   -2.32094e+01    4.31999e-06


DD  step 96304999  vol min/aver 0.646  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       96305000   192610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67016e+03    2.44723e+04    1.65048e+04    1.45212e+03   -4.15979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36775e+03    1.41550e+05    4.72544e+05   -2.77424e+04   -3.52825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92560e+04   -2.86834e+06    5.67527e+05   -2.30081e+06    1.06818e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.08357e+02    1.79343e+01    4.24429e-06


DD  step 96309999  vol min/aver 0.652  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       96310000   192620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51348e+03    2.37332e+04    1.63789e+04    1.40582e+03   -4.12713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34057e+03    1.41769e+05    4.72966e+05   -2.77215e+04   -3.53221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94574e+04   -2.87249e+06    5.65966e+05   -2.30653e+06    1.06824e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.08044e+02    1.87440e+01    4.27658e-06


DD  step 96314999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       96315000   192630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43780e+03    2.38469e+04    1.65505e+04    1.39906e+03   -4.27307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39575e+03    1.41824e+05    4.71614e+05   -2.76645e+04   -3.52593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96088e+04   -2.86719e+06    5.62259e+05   -2.30493e+06    1.06831e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08205e+02   -2.07190e+02    2.22637e+01    4.18446e-06


DD  step 96319999  vol min/aver 0.629  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       96320000   192640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19906e+03    2.41109e+04    1.63390e+04    1.47383e+03   -4.22413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22676e+03    1.41468e+05    4.72488e+05   -2.76342e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95560e+04   -2.87137e+06    5.64273e+05   -2.30710e+06    1.06838e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09309e+02   -2.06737e+02   -4.17634e+01    4.13770e-06


DD  step 96324999  vol min/aver 0.656  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       96325000   192650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45508e+03    2.41221e+04    1.65208e+04    1.47393e+03   -4.21141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36671e+03    1.41460e+05    4.74810e+05   -2.77041e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92649e+04   -2.87073e+06    5.63153e+05   -2.30757e+06    1.06845e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08695e+02   -2.07783e+02    3.48954e+01    4.21406e-06


DD  step 96329999  vol min/aver 0.661  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       96330000   192660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68782e+03    2.38252e+04    1.64341e+04    1.37942e+03   -4.39620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28656e+03    1.41523e+05    4.74632e+05   -2.77151e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93742e+04   -2.86963e+06    5.66200e+05   -2.30343e+06    1.06851e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.07949e+02    8.00251e+01    4.32201e-06


DD  step 96334999  vol min/aver 0.644  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       96335000   192670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61490e+03    2.42766e+04    1.64852e+04    1.42123e+03   -4.29737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21430e+03    1.41622e+05    4.70959e+05   -2.77022e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93514e+04   -2.86970e+06    5.64148e+05   -2.30555e+06    1.06858e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09241e+02   -2.07755e+02   -4.06919e+01    4.34882e-06


DD  step 96339999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       96340000   192680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35580e+03    2.43009e+04    1.63388e+04    1.39231e+03   -4.29802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23429e+03    1.41408e+05    4.75972e+05   -2.77290e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95167e+04   -2.87046e+06    5.66745e+05   -2.30372e+06    1.06865e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.08157e+02    1.35730e+02    4.17756e-06


DD  step 96344999  vol min/aver 0.648  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       96345000   192690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38423e+03    2.41672e+04    1.65769e+04    1.49708e+03   -4.39158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25939e+03    1.41381e+05    4.73113e+05   -2.77319e+04   -3.52995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94878e+04   -2.87021e+06    5.64497e+05   -2.30571e+06    1.06871e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.08200e+02    4.55752e+01    4.27495e-06


DD  step 96349999  vol min/aver 0.662  load imb.: force  4.3%  pme mesh/force 0.589
           Step           Time
       96350000   192700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22951e+03    2.38195e+04    1.65347e+04    1.51029e+03   -4.26875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36768e+03    1.41891e+05    4.68507e+05   -2.76303e+04   -3.52183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96646e+04   -2.86621e+06    5.65040e+05   -2.30117e+06    1.06878e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.06679e+02   -1.02743e+02    4.35573e-06

Writing checkpoint, step 96354200 at Fri Sep 15 04:46:54 2023



DD  step 96354999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       96355000   192710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45582e+03    2.38445e+04    1.67478e+04    1.41544e+03   -4.41425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11944e+03    1.41124e+05    4.72641e+05   -2.77308e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95428e+04   -2.86835e+06    5.65203e+05   -2.30315e+06    1.06884e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.08184e+02   -2.22939e+01    4.27333e-06


DD  step 96359999  vol min/aver 0.674  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       96360000   192720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70906e+03    2.35081e+04    1.64947e+04    1.54741e+03   -4.19284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17035e+03    1.42125e+05    4.69829e+05   -2.76878e+04   -3.52864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94388e+04   -2.87169e+06    5.67784e+05   -2.30391e+06    1.06890e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11234e+02   -2.07540e+02   -1.04185e+02    4.40063e-06


DD  step 96364999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       96365000   192730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31472e+03    2.42925e+04    1.63236e+04    1.38904e+03   -4.31718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33447e+03    1.41382e+05    4.69571e+05   -2.76871e+04   -3.52618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95473e+04   -2.87003e+06    5.65032e+05   -2.30500e+06    1.06898e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.07529e+02   -6.46568e+01    4.29160e-06


DD  step 96369999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       96370000   192740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69835e+03    2.40433e+04    1.67842e+04    1.50854e+03   -4.43725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07744e+03    1.41529e+05    4.67829e+05   -2.76870e+04   -3.52263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95792e+04   -2.86771e+06    5.65911e+05   -2.30180e+06    1.06904e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.07527e+02   -8.02269e+01    4.27621e-06


DD  step 96374999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       96375000   192750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42852e+03    2.41502e+04    1.65631e+04    1.52285e+03   -4.31554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18135e+03    1.41409e+05    4.73742e+05   -2.77607e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92377e+04   -2.87130e+06    5.66527e+05   -2.30477e+06    1.06911e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.08632e+02    3.61979e+01    4.34717e-06


DD  step 96379999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       96380000   192760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44046e+03    2.36890e+04    1.63571e+04    1.56513e+03   -4.16288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30929e+03    1.41329e+05    4.71250e+05   -2.77388e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96297e+04   -2.87173e+06    5.64623e+05   -2.30711e+06    1.06918e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.08304e+02    4.84970e+00    4.23890e-06


DD  step 96384999  vol min/aver 0.659  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       96385000   192770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52741e+03    2.39798e+04    1.64789e+04    1.35738e+03   -4.24475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30106e+03    1.41149e+05    4.70672e+05   -2.77122e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92007e+04   -2.87218e+06    5.66084e+05   -2.30610e+06    1.06924e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.07905e+02   -1.02513e+01    4.27296e-06


DD  step 96389999  vol min/aver 0.656  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       96390000   192780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42372e+03    2.37363e+04    1.64867e+04    1.45659e+03   -4.28369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23236e+03    1.40996e+05    4.71007e+05   -2.77199e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93656e+04   -2.87321e+06    5.66224e+05   -2.30699e+06    1.06930e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.08020e+02   -4.85524e+01    4.35693e-06


DD  step 96394999  vol min/aver 0.648  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       96395000   192790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50100e+03    2.40928e+04    1.64073e+04    1.44998e+03   -4.10606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31417e+03    1.41372e+05    4.73237e+05   -2.77139e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93364e+04   -2.87046e+06    5.64229e+05   -2.30623e+06    1.06937e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.07931e+02    3.59882e+01    4.28971e-06


DD  step 96399999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       96400000   192800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53702e+03    2.37014e+04    1.66926e+04    1.38607e+03   -4.28086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34614e+03    1.41447e+05    4.75550e+05   -2.76804e+04   -3.53342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95040e+04   -2.87122e+06    5.65851e+05   -2.30536e+06    1.06944e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.07429e+02    9.87728e+01    4.37431e-06


DD  step 96404999  vol min/aver 0.652  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       96405000   192810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45043e+03    2.37860e+04    1.64855e+04    1.41925e+03   -4.32283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38124e+03    1.41278e+05    4.73296e+05   -2.76978e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94349e+04   -2.86907e+06    5.64593e+05   -2.30448e+06    1.06950e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.07689e+02    2.49057e+01    4.26260e-06


DD  step 96409999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       96410000   192820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48684e+03    2.37995e+04    1.67139e+04    1.48880e+03   -4.15117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35592e+03    1.41409e+05    4.69999e+05   -2.77239e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95331e+04   -2.87040e+06    5.64919e+05   -2.30548e+06    1.06957e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.08081e+02   -5.20535e+01    4.17827e-06


DD  step 96414999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       96415000   192830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58817e+03    2.44599e+04    1.66040e+04    1.43654e+03   -4.37049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19958e+03    1.40939e+05    4.69634e+05   -2.76980e+04   -3.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97393e+04   -2.86570e+06    5.65455e+05   -2.30024e+06    1.06964e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.07693e+02   -8.72545e+00    4.30369e-06


DD  step 96419999  vol min/aver 0.662  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       96420000   192840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41529e+03    2.35239e+04    1.65625e+04    1.36349e+03   -4.31646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21492e+03    1.41309e+05    4.75307e+05   -2.77253e+04   -3.53595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93498e+04   -2.87494e+06    5.63834e+05   -2.31111e+06    1.06970e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09068e+02   -2.08101e+02    7.27164e+01    4.27933e-06


DD  step 96424999  vol min/aver 0.643  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       96425000   192850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61404e+03    2.36457e+04    1.64310e+04    1.48946e+03   -4.27117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22057e+03    1.41429e+05    4.70083e+05   -2.77100e+04   -3.52947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91579e+04   -2.87338e+06    5.64824e+05   -2.30855e+06    1.06977e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.07871e+02   -9.33698e+01    4.27300e-06


DD  step 96429999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       96430000   192860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61717e+03    2.41267e+04    1.66782e+04    1.49096e+03   -4.38559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15772e+03    1.41246e+05    4.75383e+05   -2.77403e+04   -3.53433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94562e+04   -2.87230e+06    5.65278e+05   -2.30702e+06    1.06984e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.08326e+02    1.24988e+01    4.15118e-06


DD  step 96434999  vol min/aver 0.659  load imb.: force  1.8%  pme mesh/force 0.568
           Step           Time
       96435000   192870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32520e+03    2.39133e+04    1.67364e+04    1.43472e+03   -4.32823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46290e+03    1.41157e+05    4.73545e+05   -2.77175e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95601e+04   -2.86767e+06    5.65984e+05   -2.30169e+06    1.06991e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.07985e+02    4.90486e+01    4.21198e-06


DD  step 96439999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       96440000   192880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78172e+03    2.36506e+04    1.64439e+04    1.38119e+03   -4.28316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31647e+03    1.40777e+05    4.74524e+05   -2.77112e+04   -3.53373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91854e+04   -2.87366e+06    5.64062e+05   -2.30960e+06    1.06997e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09193e+02   -2.07890e+02    1.28972e+01    4.26600e-06


DD  step 96444999  vol min/aver 0.675  load imb.: force  3.6%  pme mesh/force 0.585
           Step           Time
       96445000   192890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72937e+03    2.38321e+04    1.63581e+04    1.39632e+03   -4.34319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19063e+03    1.41343e+05    4.72894e+05   -2.77564e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94515e+04   -2.87100e+06    5.64373e+05   -2.30663e+06    1.07003e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.08568e+02   -5.75420e+01    4.35328e-06


DD  step 96449999  vol min/aver 0.644  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       96450000   192900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41781e+03    2.39929e+04    1.64716e+04    1.44314e+03   -4.28420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28012e+03    1.41130e+05    4.74289e+05   -2.77114e+04   -3.53095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94844e+04   -2.87043e+06    5.66085e+05   -2.30435e+06    1.07010e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.07893e+02    3.29260e+01    4.52665e-06


DD  step 96454999  vol min/aver 0.632  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       96455000   192910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49446e+03    2.35596e+04    1.69356e+04    1.47664e+03   -4.29757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33302e+03    1.41486e+05    4.72292e+05   -2.77274e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93729e+04   -2.87061e+06    5.65083e+05   -2.30553e+06    1.07016e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.08132e+02    1.45897e+01    4.33657e-06


DD  step 96459999  vol min/aver 0.650  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       96460000   192920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69693e+03    2.42016e+04    1.66548e+04    1.42346e+03   -4.39669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39378e+03    1.41974e+05    4.70649e+05   -2.77189e+04   -3.52631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95258e+04   -2.86791e+06    5.66660e+05   -2.30125e+06    1.07024e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.08006e+02    3.57230e+01    4.13687e-06


DD  step 96464999  vol min/aver 0.640  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       96465000   192930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42120e+03    2.35120e+04    1.66221e+04    1.50078e+03   -4.33294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39049e+03    1.41748e+05    4.74111e+05   -2.76797e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92658e+04   -2.87155e+06    5.65782e+05   -2.30576e+06    1.07030e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.07419e+02    4.15500e+00    4.34711e-06


DD  step 96469999  vol min/aver 0.635  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       96470000   192940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53064e+03    2.42774e+04    1.64524e+04    1.55502e+03   -4.35035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25859e+03    1.41520e+05    4.73809e+05   -2.76895e+04   -3.53181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95091e+04   -2.87093e+06    5.67490e+05   -2.30344e+06    1.07037e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11073e+02   -2.07566e+02   -9.27354e+00    4.20603e-06


DD  step 96474999  vol min/aver 0.637  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       96475000   192950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56060e+03    2.37178e+04    1.66258e+04    1.45504e+03   -4.28830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27697e+03    1.41409e+05    4.73461e+05   -2.76948e+04   -3.53148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94950e+04   -2.87147e+06    5.66409e+05   -2.30506e+06    1.07043e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.07644e+02   -8.91270e+00    4.28306e-06


DD  step 96479999  vol min/aver 0.659  load imb.: force  1.8%  pme mesh/force 0.561
           Step           Time
       96480000   192960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63929e+03    2.41039e+04    1.66412e+04    1.37188e+03   -4.36038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34726e+03    1.41148e+05    4.68340e+05   -2.77258e+04   -3.52377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93498e+04   -2.86892e+06    5.63208e+05   -2.30571e+06    1.07050e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08725e+02   -2.08108e+02   -7.79467e+01    4.28460e-06

Writing checkpoint, step 96483600 at Fri Sep 15 05:01:54 2023



DD  step 96484999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       96485000   192970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38702e+03    2.41778e+04    1.66022e+04    1.42892e+03   -4.35953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23665e+03    1.41432e+05    4.74005e+05   -2.76573e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94698e+04   -2.87159e+06    5.65879e+05   -2.30571e+06    1.07056e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.07083e+02    2.04755e+01    4.11362e-06


DD  step 96489999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       96490000   192980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79845e+03    2.41957e+04    1.63708e+04    1.44508e+03   -4.18458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02981e+03    1.41449e+05    4.70181e+05   -2.76384e+04   -3.52735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94669e+04   -2.87023e+06    5.67141e+05   -2.30309e+06    1.07063e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10881e+02   -2.06801e+02   -1.53002e+02    4.29568e-06


DD  step 96494999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       96495000   192990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57515e+03    2.40413e+04    1.66429e+04    1.46503e+03   -4.34759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13308e+03    1.41220e+05    4.72422e+05   -2.77144e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.87110e+06    5.65143e+05   -2.30596e+06    1.07070e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.07939e+02   -9.55380e+00    4.14904e-06


DD  step 96499999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       96500000   193000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35967e+03    2.37949e+04    1.66000e+04    1.40930e+03   -4.28216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26177e+03    1.41257e+05    4.68227e+05   -2.77724e+04   -3.52643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95404e+04   -2.87203e+06    5.65704e+05   -2.30633e+06    1.07076e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.08809e+02   -6.30678e+01    4.25455e-06


DD  step 96504999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       96505000   193010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47103e+03    2.39679e+04    1.62192e+04    1.38297e+03   -4.25060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18812e+03    1.41726e+05    4.72560e+05   -2.76796e+04   -3.52962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94715e+04   -2.87056e+06    5.64218e+05   -2.30634e+06    1.07084e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.07416e+02   -7.80623e+00    4.26050e-06


DD  step 96509999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       96510000   193020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46415e+03    2.43742e+04    1.64776e+04    1.37955e+03   -4.27156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26647e+03    1.41193e+05    4.73999e+05   -2.77300e+04   -3.53241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93351e+04   -2.87193e+06    5.64704e+05   -2.30722e+06    1.07090e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.08171e+02    7.66750e+01    4.20376e-06


DD  step 96514999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       96515000   193030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54775e+03    2.41915e+04    1.66168e+04    1.40020e+03   -4.33062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22292e+03    1.41719e+05    4.76319e+05   -2.76851e+04   -3.53582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93807e+04   -2.87244e+06    5.65285e+05   -2.30715e+06    1.07097e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.07500e+02    2.49630e+01    4.19998e-06


DD  step 96519999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       96520000   193040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74839e+03    2.45148e+04    1.63856e+04    1.43463e+03   -4.36080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35198e+03    1.41165e+05    4.69144e+05   -2.77387e+04   -3.52418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93517e+04   -2.86818e+06    5.64680e+05   -2.30350e+06    1.07103e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.08303e+02   -3.75025e+01    4.28976e-06


DD  step 96524999  vol min/aver 0.656  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       96525000   193050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58427e+03    2.39302e+04    1.66241e+04    1.47652e+03   -4.18923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31757e+03    1.41568e+05    4.72808e+05   -2.77276e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94589e+04   -2.87094e+06    5.67462e+05   -2.30347e+06    1.07109e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11057e+02   -2.08136e+02    3.43900e+01    4.20457e-06


DD  step 96529999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       96530000   193060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31196e+03    2.38550e+04    1.64984e+04    1.34809e+03   -4.26744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34586e+03    1.41420e+05    4.71365e+05   -2.77396e+04   -3.53042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96106e+04   -2.87268e+06    5.66644e+05   -2.30603e+06    1.07116e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.08315e+02   -1.93218e+01    4.27249e-06


DD  step 96534999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       96535000   193070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37584e+03    2.38908e+04    1.66047e+04    1.40646e+03   -4.19204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27975e+03    1.41342e+05    4.76808e+05   -2.78176e+04   -3.53401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95282e+04   -2.87079e+06    5.64382e+05   -2.30641e+06    1.07122e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.09487e+02    1.59437e+02    4.31332e-06


DD  step 96539999  vol min/aver 0.648  load imb.: force  1.8%  pme mesh/force 0.568
           Step           Time
       96540000   193080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44377e+03    2.39997e+04    1.67095e+04    1.42553e+03   -4.31965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17850e+03    1.41500e+05    4.73896e+05   -2.76818e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95329e+04   -2.86944e+06    5.66583e+05   -2.30286e+06    1.07129e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.07450e+02    4.36563e+01    4.36061e-06


DD  step 96544999  vol min/aver 0.694  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       96545000   193090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51886e+03    2.43033e+04    1.66085e+04    1.49871e+03   -4.28134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17942e+03    1.41762e+05    4.74008e+05   -2.77211e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97456e+04   -2.86819e+06    5.64732e+05   -2.30346e+06    1.07136e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.08038e+02    2.29117e+01    4.53377e-06


DD  step 96549999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       96550000   193100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36073e+03    2.42183e+04    1.64206e+04    1.38443e+03   -4.31934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22757e+03    1.41722e+05    4.70493e+05   -2.77065e+04   -3.52696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95698e+04   -2.86959e+06    5.65548e+05   -2.30404e+06    1.07143e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.07820e+02   -3.02734e+01    4.22728e-06


DD  step 96554999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       96555000   193110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44823e+03    2.38945e+04    1.65581e+04    1.30210e+03   -4.20782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31574e+03    1.41519e+05    4.73975e+05   -2.77415e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96351e+04   -2.87145e+06    5.65558e+05   -2.30589e+06    1.07149e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.08345e+02    6.61816e+01    4.31900e-06


DD  step 96559999  vol min/aver 0.670  load imb.: force  4.0%  pme mesh/force 0.596
           Step           Time
       96560000   193120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70801e+03    2.40501e+04    1.65699e+04    1.43200e+03   -4.33719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19921e+03    1.41368e+05    4.71672e+05   -2.77071e+04   -3.53046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93869e+04   -2.87212e+06    5.66856e+05   -2.30526e+06    1.07156e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.07829e+02   -4.91468e+01    4.13811e-06


DD  step 96564999  vol min/aver 0.652  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       96565000   193130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15442e+03    2.37812e+04    1.64804e+04    1.41708e+03   -4.28999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31926e+03    1.41425e+05    4.70676e+05   -2.77288e+04   -3.52844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93437e+04   -2.87186e+06    5.63615e+05   -2.30825e+06    1.07162e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08948e+02   -2.08153e+02   -1.98155e+01    4.29587e-06


DD  step 96569999  vol min/aver 0.649  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       96570000   193140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43972e+03    2.40118e+04    1.64925e+04    1.45132e+03   -4.23885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30385e+03    1.41204e+05    4.73080e+05   -2.77383e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93739e+04   -2.87018e+06    5.66540e+05   -2.30364e+06    1.07169e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.08296e+02    6.69036e+01    4.35691e-06


DD  step 96574999  vol min/aver 0.685  load imb.: force  2.0%  pme mesh/force 0.561
           Step           Time
       96575000   193150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20480e+03    2.42295e+04    1.67457e+04    1.35779e+03   -4.38470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31184e+03    1.41534e+05    4.72238e+05   -2.77613e+04   -3.53144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92812e+04   -2.87268e+06    5.66654e+05   -2.30603e+06    1.07176e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.08642e+02    1.23019e+01    4.22087e-06


DD  step 96579999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       96580000   193160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41073e+03    2.39184e+04    1.66311e+04    1.40627e+03   -4.27115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39188e+03    1.42033e+05    4.73561e+05   -2.77647e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93894e+04   -2.87247e+06    5.62825e+05   -2.30964e+06    1.07183e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08515e+02   -2.08692e+02    5.06889e+01    4.06000e-06


DD  step 96584999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       96585000   193170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50751e+03    2.42247e+04    1.64671e+04    1.43322e+03   -4.34557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19367e+03    1.40987e+05    4.75736e+05   -2.77353e+04   -3.53443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96435e+04   -2.87232e+06    5.65605e+05   -2.30671e+06    1.07190e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.08252e+02    8.92662e+01    4.24350e-06


DD  step 96589999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       96590000   193180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45897e+03    2.42326e+04    1.66131e+04    1.40233e+03   -4.19496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29699e+03    1.41871e+05    4.71889e+05   -2.77579e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95526e+04   -2.86972e+06    5.66869e+05   -2.30285e+06    1.07196e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.08590e+02    3.50623e+01    4.28706e-06


DD  step 96594999  vol min/aver 0.697  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       96595000   193190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41698e+03    2.40937e+04    1.67684e+04    1.35522e+03   -4.26615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36475e+03    1.42240e+05    4.71264e+05   -2.77240e+04   -3.52811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94327e+04   -2.86916e+06    5.65914e+05   -2.30325e+06    1.07202e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.08082e+02   -3.39772e+01    4.17247e-06


DD  step 96599999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       96600000   193200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58345e+03    2.39228e+04    1.66815e+04    1.42779e+03   -4.34913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34383e+03    1.41973e+05    4.73401e+05   -2.77041e+04   -3.53464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92828e+04   -2.87408e+06    5.66405e+05   -2.30768e+06    1.07209e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.07784e+02   -2.00414e+01    4.28492e-06


DD  step 96604999  vol min/aver 0.648  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       96605000   193210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47580e+03    2.36442e+04    1.65300e+04    1.51596e+03   -4.23625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23588e+03    1.41900e+05    4.72233e+05   -2.76661e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93479e+04   -2.87282e+06    5.66992e+05   -2.30582e+06    1.07215e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10800e+02   -2.07215e+02   -5.84984e+01    4.22468e-06


DD  step 96609999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       96610000   193220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41429e+03    2.36861e+04    1.63423e+04    1.37419e+03   -4.20258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24839e+03    1.41569e+05    4.69722e+05   -2.76928e+04   -3.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94859e+04   -2.87008e+06    5.63634e+05   -2.30645e+06    1.07222e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08959e+02   -2.07614e+02   -8.44463e+01    4.21349e-06

Writing checkpoint, step 96613100 at Fri Sep 15 05:16:54 2023



DD  step 96614999  vol min/aver 0.659  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       96615000   193230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45127e+03    2.39674e+04    1.64862e+04    1.39704e+03   -4.33766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32519e+03    1.42003e+05    4.72868e+05   -2.77139e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96234e+04   -2.86930e+06    5.65200e+05   -2.30410e+06    1.07229e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.07930e+02    2.84228e+01    4.27766e-06


DD  step 96619999  vol min/aver 0.661  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       96620000   193240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38757e+03    2.40458e+04    1.66415e+04    1.37784e+03   -4.34849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21504e+03    1.41638e+05    4.72409e+05   -2.77020e+04   -3.52686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94099e+04   -2.86778e+06    5.67804e+05   -2.29998e+06    1.07235e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11245e+02   -2.07753e+02    3.45770e+01    4.46790e-06


DD  step 96624999  vol min/aver 0.657  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       96625000   193250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58969e+03    2.41614e+04    1.64962e+04    1.41351e+03   -4.28371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34159e+03    1.41443e+05    4.68360e+05   -2.77187e+04   -3.52317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93322e+04   -2.86803e+06    5.64785e+05   -2.30325e+06    1.07242e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.08003e+02   -1.06405e+02    4.26885e-06


DD  step 96629999  vol min/aver 0.676  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       96630000   193260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36047e+03    2.40427e+04    1.66416e+04    1.42127e+03   -4.31242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34850e+03    1.42021e+05    4.73001e+05   -2.77709e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95844e+04   -2.86807e+06    5.64538e+05   -2.30353e+06    1.07249e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.08786e+02    6.05848e+01    4.22056e-06


DD  step 96634999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       96635000   193270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55247e+03    2.40177e+04    1.66086e+04    1.46787e+03   -4.32095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30321e+03    1.41650e+05    4.72790e+05   -2.77099e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.86961e+06    5.65645e+05   -2.30396e+06    1.07256e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.07870e+02    6.68427e+00    4.23800e-06


DD  step 96639999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       96640000   193280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65135e+03    2.39047e+04    1.65387e+04    1.43307e+03   -4.28796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17641e+03    1.41885e+05    4.76032e+05   -2.76973e+04   -3.53352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95865e+04   -2.87030e+06    5.66441e+05   -2.30386e+06    1.07262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.07681e+02    6.09106e+01    4.24670e-06


DD  step 96644999  vol min/aver 0.685  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       96645000   193290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64781e+03    2.36925e+04    1.64943e+04    1.37255e+03   -4.30882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35064e+03    1.41744e+05    4.73041e+05   -2.76659e+04   -3.52913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95211e+04   -2.86924e+06    5.66345e+05   -2.30289e+06    1.07268e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.07211e+02    1.62662e+01    4.24401e-06


DD  step 96649999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       96650000   193300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35672e+03    2.35807e+04    1.65613e+04    1.39002e+03   -4.23511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23046e+03    1.42141e+05    4.71135e+05   -2.76709e+04   -3.52818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94995e+04   -2.87019e+06    5.64842e+05   -2.30535e+06    1.07275e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.07286e+02   -3.01283e+01    4.22639e-06


DD  step 96654999  vol min/aver 0.658  load imb.: force  3.9%  pme mesh/force 0.593
           Step           Time
       96655000   193310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45476e+03    2.41905e+04    1.64026e+04    1.29030e+03   -4.28135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22040e+03    1.41504e+05    4.75025e+05   -2.77510e+04   -3.53402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93009e+04   -2.87267e+06    5.64796e+05   -2.30787e+06    1.07282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.08487e+02    6.05063e+01    4.27426e-06


DD  step 96659999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       96660000   193320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38554e+03    2.37370e+04    1.66585e+04    1.39686e+03   -4.26690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31560e+03    1.41868e+05    4.73285e+05   -2.77263e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96841e+04   -2.87251e+06    5.64484e+05   -2.30803e+06    1.07289e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09425e+02   -2.08116e+02    4.54198e+00    4.17858e-06


DD  step 96664999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       96665000   193330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62430e+03    2.37743e+04    1.64466e+04    1.46014e+03   -4.24150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12853e+03    1.41376e+05    4.73368e+05   -2.77093e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97129e+04   -2.86950e+06    5.67683e+05   -2.30182e+06    1.07295e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11179e+02   -2.07861e+02    4.99286e+01    4.26374e-06


DD  step 96669999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       96670000   193340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60548e+03    2.38072e+04    1.65756e+04    1.44936e+03   -4.17935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24800e+03    1.40919e+05    4.73034e+05   -2.77205e+04   -3.53005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94397e+04   -2.87087e+06    5.66026e+05   -2.30484e+06    1.07302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.08029e+02   -9.61456e-01    4.18874e-06


DD  step 96674999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       96675000   193350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50223e+03    2.37042e+04    1.64843e+04    1.43151e+03   -4.13258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27155e+03    1.41586e+05    4.75724e+05   -2.76657e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94445e+04   -2.87010e+06    5.62319e+05   -2.30778e+06    1.07309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08238e+02   -2.07209e+02    2.16487e+01    4.39006e-06


DD  step 96679999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       96680000   193360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57749e+03    2.38467e+04    1.64785e+04    1.40549e+03   -4.21135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19022e+03    1.41202e+05    4.74684e+05   -2.77246e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95683e+04   -2.87310e+06    5.66021e+05   -2.30708e+06    1.07316e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.08091e+02    4.13733e+01    4.28043e-06


DD  step 96684999  vol min/aver 0.666  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       96685000   193370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88375e+03    2.45726e+04    1.64363e+04    1.36598e+03   -4.29637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25284e+03    1.41034e+05    4.73182e+05   -2.77618e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95256e+04   -2.87125e+06    5.68427e+05   -2.30282e+06    1.07322e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11586e+02   -2.08649e+02   -7.86449e+00    4.32636e-06


DD  step 96689999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       96690000   193380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46465e+03    2.39485e+04    1.64108e+04    1.47467e+03   -4.24572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32146e+03    1.41759e+05    4.72585e+05   -2.76752e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95365e+04   -2.87149e+06    5.65670e+05   -2.30582e+06    1.07329e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.07350e+02   -3.73627e+01    4.22238e-06


DD  step 96694999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       96695000   193390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29102e+03    2.41231e+04    1.64109e+04    1.39516e+03   -4.10798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24703e+03    1.41296e+05    4.71629e+05   -2.76786e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94350e+04   -2.87284e+06    5.66327e+05   -2.30651e+06    1.07335e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.07402e+02   -3.39094e+01    4.23895e-06


DD  step 96699999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       96700000   193400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60844e+03    2.44373e+04    1.65232e+04    1.31208e+03   -4.25127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06465e+03    1.40583e+05    4.71192e+05   -2.77231e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96256e+04   -2.86826e+06    5.65005e+05   -2.30325e+06    1.07342e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.08068e+02   -1.94776e+01    4.17998e-06


DD  step 96704999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       96705000   193410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52994e+03    2.45212e+04    1.64115e+04    1.31253e+03   -4.16277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21977e+03    1.40915e+05    4.70630e+05   -2.77009e+04   -3.52644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95036e+04   -2.86926e+06    5.65342e+05   -2.30392e+06    1.07349e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.07736e+02   -5.50884e+01    4.20754e-06


DD  step 96709999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       96710000   193420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49266e+03    2.37090e+04    1.66809e+04    1.38565e+03   -4.27271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26011e+03    1.41296e+05    4.71360e+05   -2.76436e+04   -3.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94036e+04   -2.86781e+06    5.63506e+05   -2.30431e+06    1.07355e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08888e+02   -2.06878e+02   -4.35107e+01    4.16646e-06


DD  step 96714999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       96715000   193430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18683e+03    2.40371e+04    1.65107e+04    1.45622e+03   -4.36024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37876e+03    1.41199e+05    4.70796e+05   -2.77160e+04   -3.52780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94688e+04   -2.87085e+06    5.64180e+05   -2.30667e+06    1.07362e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09258e+02   -2.07962e+02   -2.82381e+01    4.18700e-06


DD  step 96719999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       96720000   193440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41367e+03    2.38301e+04    1.62770e+04    1.37940e+03   -4.36757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23837e+03    1.40947e+05    4.72702e+05   -2.76674e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95586e+04   -2.87209e+06    5.65007e+05   -2.30709e+06    1.07369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.07234e+02   -1.91975e+01    4.19620e-06


DD  step 96724999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       96725000   193450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67729e+03    2.35559e+04    1.64574e+04    1.48309e+03   -4.23476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30201e+03    1.41370e+05    4.73271e+05   -2.77301e+04   -3.53364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92475e+04   -2.87424e+06    5.64592e+05   -2.30965e+06    1.07376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.08174e+02   -4.15202e+01    4.15084e-06


DD  step 96729999  vol min/aver 0.675  load imb.: force  3.6%  pme mesh/force 0.565
           Step           Time
       96730000   193460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37439e+03    2.42168e+04    1.64546e+04    1.43745e+03   -4.29117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19434e+03    1.41229e+05    4.72371e+05   -2.77418e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93652e+04   -2.87193e+06    5.66059e+05   -2.30587e+06    1.07382e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.08348e+02    1.78514e+01    4.21913e-06


DD  step 96734999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       96735000   193470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25059e+03    2.38850e+04    1.66469e+04    1.50147e+03   -4.36792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22259e+03    1.40969e+05    4.73264e+05   -2.76778e+04   -3.53115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94744e+04   -2.87198e+06    5.64478e+05   -2.30751e+06    1.07389e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.07390e+02   -4.94224e+01    4.22531e-06


DD  step 96739999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       96740000   193480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76864e+03    2.41892e+04    1.66033e+04    1.37809e+03   -4.26392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07934e+03    1.40653e+05    4.72293e+05   -2.77069e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94367e+04   -2.86940e+06    5.62469e+05   -2.30693e+06    1.07396e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08320e+02   -2.07825e+02   -2.61287e+01    4.27496e-06

Writing checkpoint, step 96742700 at Fri Sep 15 05:31:54 2023



DD  step 96744999  vol min/aver 0.665  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       96745000   193490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72144e+03    2.39852e+04    1.64588e+04    1.37398e+03   -4.38373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26954e+03    1.41464e+05    4.71134e+05   -2.76844e+04   -3.52484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93413e+04   -2.86716e+06    5.65953e+05   -2.30121e+06    1.07402e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.07488e+02   -4.65089e+01    4.11375e-06


DD  step 96749999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.593
           Step           Time
       96750000   193500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46024e+03    2.37921e+04    1.64769e+04    1.45804e+03   -4.17503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34692e+03    1.41911e+05    4.70299e+05   -2.76984e+04   -3.52793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94193e+04   -2.87064e+06    5.65278e+05   -2.30536e+06    1.07408e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.07699e+02   -7.15290e+01    4.26152e-06


DD  step 96754999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       96755000   193510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60815e+03    2.42748e+04    1.65542e+04    1.42557e+03   -4.33608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17344e+03    1.40939e+05    4.71541e+05   -2.77156e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96196e+04   -2.86969e+06    5.66284e+05   -2.30341e+06    1.07415e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.07956e+02   -1.04586e+01    4.25253e-06


DD  step 96759999  vol min/aver 0.682  load imb.: force  3.7%  pme mesh/force 0.565
           Step           Time
       96760000   193520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47065e+03    2.39962e+04    1.62728e+04    1.37987e+03   -4.29613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29701e+03    1.41432e+05    4.71003e+05   -2.76850e+04   -3.52778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96444e+04   -2.87027e+06    5.65844e+05   -2.30442e+06    1.07421e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.07498e+02   -8.29807e+00    4.38140e-06


DD  step 96764999  vol min/aver 0.676  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       96765000   193530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41354e+03    2.42502e+04    1.63723e+04    1.30179e+03   -4.18968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19699e+03    1.41081e+05    4.73955e+05   -2.77214e+04   -3.53206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96287e+04   -2.87177e+06    5.63446e+05   -2.30832e+06    1.07428e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08856e+02   -2.08043e+02    4.10235e+01    4.08372e-06


DD  step 96769999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       96770000   193540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24442e+03    2.40643e+04    1.64059e+04    1.46174e+03   -4.29067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48775e+03    1.41376e+05    4.68110e+05   -2.76778e+04   -3.52156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93702e+04   -2.86701e+06    5.63250e+05   -2.30376e+06    1.07435e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08748e+02   -2.07390e+02   -8.02099e+01    4.16316e-06


DD  step 96774999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       96775000   193550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57364e+03    2.40102e+04    1.66521e+04    1.38270e+03   -4.24062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15877e+03    1.41047e+05    4.73090e+05   -2.77281e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94966e+04   -2.86963e+06    5.65727e+05   -2.30390e+06    1.07441e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.08143e+02    4.22380e+01    4.21769e-06


DD  step 96779999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       96780000   193560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52273e+03    2.39510e+04    1.65109e+04    1.38983e+03   -4.32356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28476e+03    1.40893e+05    4.72608e+05   -2.77207e+04   -3.52857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95641e+04   -2.86989e+06    5.65155e+05   -2.30473e+06    1.07448e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.08033e+02    1.86873e+01    4.19806e-06


DD  step 96784999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       96785000   193570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42801e+03    2.40362e+04    1.68076e+04    1.45005e+03   -4.24121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38534e+03    1.40908e+05    4.73316e+05   -2.77374e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95565e+04   -2.87137e+06    5.65750e+05   -2.30562e+06    1.07455e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.08283e+02    6.30654e+01    4.20285e-06


DD  step 96789999  vol min/aver 0.675  load imb.: force  4.9%  pme mesh/force 0.580
           Step           Time
       96790000   193580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58517e+03    2.38284e+04    1.64559e+04    1.34489e+03   -4.17045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18786e+03    1.41341e+05    4.74559e+05   -2.77621e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94261e+04   -2.86845e+06    5.66612e+05   -2.30184e+06    1.07462e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.08653e+02    8.84076e+01    4.28998e-06


DD  step 96794999  vol min/aver 0.679  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       96795000   193590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41436e+03    2.41952e+04    1.64367e+04    1.38825e+03   -4.21017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31050e+03    1.41446e+05    4.73261e+05   -2.77256e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97050e+04   -2.87139e+06    5.63987e+05   -2.30740e+06    1.07469e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.08105e+02    2.84266e+01    4.18404e-06


DD  step 96799999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       96800000   193600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66801e+03    2.42186e+04    1.67046e+04    1.38421e+03   -4.37634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31366e+03    1.40826e+05    4.74529e+05   -2.77329e+04   -3.53245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95300e+04   -2.87139e+06    5.67016e+05   -2.30437e+06    1.07475e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10813e+02   -2.08216e+02    2.78007e+01    4.26446e-06


DD  step 96804999  vol min/aver 0.681  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       96805000   193610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71584e+03    2.41083e+04    1.65281e+04    1.48887e+03   -4.30058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31371e+03    1.40476e+05    4.74859e+05   -2.77101e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93946e+04   -2.87054e+06    5.67985e+05   -2.30255e+06    1.07481e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11344e+02   -2.07874e+02    6.13287e+01    4.22156e-06


DD  step 96809999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       96810000   193620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37719e+03    2.38257e+04    1.66068e+04    1.45754e+03   -4.29252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27718e+03    1.41780e+05    4.72284e+05   -2.77421e+04   -3.53024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93876e+04   -2.87128e+06    5.64969e+05   -2.30631e+06    1.07489e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.08354e+02    3.85754e+01    4.30457e-06


DD  step 96814999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       96815000   193630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38655e+03    2.38404e+04    1.64016e+04    1.36299e+03   -4.24086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38925e+03    1.41093e+05    4.72722e+05   -2.77012e+04   -3.53356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94022e+04   -2.87490e+06    5.64746e+05   -2.31015e+06    1.07495e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.07740e+02   -4.91024e+01    4.05856e-06


DD  step 96819999  vol min/aver 0.654  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       96820000   193640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93928e+03    2.37996e+04    1.65104e+04    1.42218e+03   -4.33032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29847e+03    1.41154e+05    4.70267e+05   -2.77086e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96230e+04   -2.86867e+06    5.66685e+05   -2.30198e+06    1.07502e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.07850e+02   -2.47465e+01    4.10319e-06


DD  step 96824999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       96825000   193650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76457e+03    2.40549e+04    1.64814e+04    1.44198e+03   -4.24723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15148e+03    1.41095e+05    4.68441e+05   -2.76869e+04   -3.52425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96663e+04   -2.86908e+06    5.66436e+05   -2.30265e+06    1.07508e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.07526e+02   -9.69528e+01    4.42942e-06


DD  step 96829999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       96830000   193660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38245e+03    2.42823e+04    1.64913e+04    1.37591e+03   -4.27594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22596e+03    1.41007e+05    4.73560e+05   -2.76899e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94145e+04   -2.86951e+06    5.65854e+05   -2.30366e+06    1.07514e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.07570e+02   -3.53668e+01    4.24484e-06


DD  step 96834999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       96835000   193670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46380e+03    2.36725e+04    1.63653e+04    1.37335e+03   -4.25609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23258e+03    1.41553e+05    4.76308e+05   -2.77462e+04   -3.53687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94486e+04   -2.87446e+06    5.63373e+05   -2.31108e+06    1.07521e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08816e+02   -2.08415e+02    7.09410e+01    4.31871e-06


DD  step 96839999  vol min/aver 0.687  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       96840000   193680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53943e+03    2.43094e+04    1.63092e+04    1.36878e+03   -4.22721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07767e+03    1.40911e+05    4.74890e+05   -2.77125e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94753e+04   -2.86833e+06    5.65091e+05   -2.30324e+06    1.07528e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.07910e+02    7.50434e+01    4.29776e-06


DD  step 96844999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       96845000   193690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50938e+03    2.42659e+04    1.63625e+04    1.42666e+03   -4.26803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21628e+03    1.41035e+05    4.71954e+05   -2.76867e+04   -3.53002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93408e+04   -2.87187e+06    5.67026e+05   -2.30484e+06    1.07535e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10818e+02   -2.07523e+02   -7.95835e+01    4.29187e-06


DD  step 96849999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       96850000   193700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58648e+03    2.43187e+04    1.64268e+04    1.47552e+03   -4.24971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09401e+03    1.41181e+05    4.73319e+05   -2.76790e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94126e+04   -2.87118e+06    5.64326e+05   -2.30686e+06    1.07542e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.07408e+02   -4.73415e+00    4.10822e-06


DD  step 96854999  vol min/aver 0.664  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       96855000   193710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76079e+03    2.39069e+04    1.62991e+04    1.42112e+03   -4.22456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08424e+03    1.41405e+05    4.70224e+05   -2.77022e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94068e+04   -2.87280e+06    5.65560e+05   -2.30724e+06    1.07549e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.07755e+02   -9.44107e+01    4.11982e-06


DD  step 96859999  vol min/aver 0.678  load imb.: force  1.9%  pme mesh/force 0.573
           Step           Time
       96860000   193720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48132e+03    2.42204e+04    1.63916e+04    1.39200e+03   -4.36644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38973e+03    1.40720e+05    4.74198e+05   -2.77118e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94067e+04   -2.87002e+06    5.66480e+05   -2.30354e+06    1.07555e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.07899e+02    6.14288e+01    4.34620e-06


DD  step 96864999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       96865000   193730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45156e+03    2.37037e+04    1.62547e+04    1.40044e+03   -4.16688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45648e+03    1.41172e+05    4.71135e+05   -2.76924e+04   -3.52796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87079e+06    5.64869e+05   -2.30592e+06    1.07562e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.07609e+02   -3.77893e+01    4.12078e-06


DD  step 96869999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       96870000   193740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42236e+03    2.46420e+04    1.64663e+04    1.47840e+03   -4.40452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35914e+03    1.40732e+05    4.70954e+05   -2.76548e+04   -3.52626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94928e+04   -2.86878e+06    5.65069e+05   -2.30371e+06    1.07568e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.07045e+02   -3.46414e+01    4.25769e-06

Writing checkpoint, step 96872250 at Fri Sep 15 05:46:54 2023



DD  step 96874999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       96875000   193750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66665e+03    2.40037e+04    1.65423e+04    1.34542e+03   -4.21400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39767e+03    1.41248e+05    4.71386e+05   -2.77087e+04   -3.52813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93954e+04   -2.87007e+06    5.65993e+05   -2.30408e+06    1.07575e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.07852e+02   -2.40431e+01    4.34313e-06


DD  step 96879999  vol min/aver 0.695  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       96880000   193760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68565e+03    2.41716e+04    1.63209e+04    1.40995e+03   -4.15667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15441e+03    1.40987e+05    4.72066e+05   -2.76777e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93659e+04   -2.87104e+06    5.64203e+05   -2.30684e+06    1.07581e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.07388e+02   -7.56214e+01    4.30973e-06


DD  step 96884999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       96885000   193770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67630e+03    2.36407e+04    1.65355e+04    1.46316e+03   -4.33259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11059e+03    1.41447e+05    4.72387e+05   -2.76853e+04   -3.53006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97281e+04   -2.87109e+06    5.65426e+05   -2.30566e+06    1.07588e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.07502e+02   -3.66766e+01    4.18556e-06


DD  step 96889999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       96890000   193780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27532e+03    2.38803e+04    1.67143e+04    1.56981e+03   -4.24728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32506e+03    1.41131e+05    4.72348e+05   -2.76697e+04   -3.52872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94272e+04   -2.86997e+06    5.66490e+05   -2.30348e+06    1.07594e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.07269e+02    4.02854e+01    4.21427e-06


DD  step 96894999  vol min/aver 0.662  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       96895000   193790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41927e+03    2.36241e+04    1.65001e+04    1.42798e+03   -4.27043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16036e+03    1.41336e+05    4.73158e+05   -2.77372e+04   -3.53406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92655e+04   -2.87517e+06    5.62829e+05   -2.31234e+06    1.07601e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08518e+02   -2.08279e+02   -3.41102e+01    4.17985e-06


DD  step 96899999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       96900000   193800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19585e+03    2.40775e+04    1.65221e+04    1.41850e+03   -4.27719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40497e+03    1.41306e+05    4.69444e+05   -2.76803e+04   -3.52438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95739e+04   -2.86839e+06    5.67373e+05   -2.30102e+06    1.07607e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.07428e+02   -3.49450e+01    4.23819e-06


DD  step 96904999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       96905000   193810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64136e+03    2.41302e+04    1.66188e+04    1.37284e+03   -4.31635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22567e+03    1.41061e+05    4.73618e+05   -2.77213e+04   -3.53337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92254e+04   -2.87352e+06    5.66284e+05   -2.30723e+06    1.07614e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.08041e+02   -3.86387e+01    4.28253e-06


DD  step 96909999  vol min/aver 0.647  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       96910000   193820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46836e+03    2.42013e+04    1.63748e+04    1.39819e+03   -4.19965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23607e+03    1.41503e+05    4.76085e+05   -2.77279e+04   -3.53466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96897e+04   -2.87163e+06    5.65823e+05   -2.30580e+06    1.07621e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.08141e+02    8.28969e+01    4.19173e-06


DD  step 96914999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       96915000   193830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47372e+03    2.39300e+04    1.63428e+04    1.49337e+03   -4.23913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33060e+03    1.41281e+05    4.73280e+05   -2.76964e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96399e+04   -2.87057e+06    5.65577e+05   -2.30499e+06    1.07628e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.07669e+02   -2.76724e+01    4.23280e-06


DD  step 96919999  vol min/aver 0.661  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       96920000   193840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50430e+03    2.39192e+04    1.66008e+04    1.42000e+03   -4.20642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.52762e+03    1.41192e+05    4.73136e+05   -2.77107e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96316e+04   -2.86845e+06    5.67565e+05   -2.30089e+06    1.07634e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11114e+02   -2.07882e+02    7.08371e+01    4.18347e-06


DD  step 96924999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       96925000   193850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65717e+03    2.41272e+04    1.66533e+04    1.40869e+03   -4.23553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05239e+03    1.41245e+05    4.75538e+05   -2.77275e+04   -3.53405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93709e+04   -2.87196e+06    5.66655e+05   -2.30530e+06    1.07641e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.08134e+02    1.84196e+01    4.23315e-06


DD  step 96929999  vol min/aver 0.660  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       96930000   193860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67424e+03    2.39849e+04    1.63204e+04    1.41046e+03   -4.20179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18533e+03    1.41144e+05    4.73142e+05   -2.76887e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94439e+04   -2.87072e+06    5.66136e+05   -2.30458e+06    1.07647e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.07553e+02    2.87536e+01    4.18292e-06


DD  step 96934999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       96935000   193870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57663e+03    2.40332e+04    1.62565e+04    1.42764e+03   -4.12957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15582e+03    1.40903e+05    4.70774e+05   -2.77167e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94300e+04   -2.87087e+06    5.64184e+05   -2.30669e+06    1.07653e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09260e+02   -2.07972e+02   -6.58781e+01    4.10543e-06


DD  step 96939999  vol min/aver 0.643  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       96940000   193880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44617e+03    2.37683e+04    1.65153e+04    1.43572e+03   -4.21720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28716e+03    1.41775e+05    4.69445e+05   -2.76902e+04   -3.52381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94091e+04   -2.86763e+06    5.63408e+05   -2.30423e+06    1.07660e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08835e+02   -2.07575e+02   -5.34333e+01    4.19810e-06


DD  step 96944999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       96945000   193890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42053e+03    2.36775e+04    1.65719e+04    1.43401e+03   -4.26421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36611e+03    1.40981e+05    4.74566e+05   -2.76918e+04   -3.53472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96123e+04   -2.87404e+06    5.62910e+05   -2.31113e+06    1.07667e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08562e+02   -2.07599e+02    4.09919e+01    4.12828e-06


DD  step 96949999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       96950000   193900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37127e+03    2.40010e+04    1.63723e+04    1.46896e+03   -4.26905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28645e+03    1.41098e+05    4.70743e+05   -2.76940e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94781e+04   -2.87315e+06    5.64625e+05   -2.30852e+06    1.07674e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.07633e+02   -4.39106e+01    4.20564e-06


DD  step 96954999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       96955000   193910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83358e+03    2.40773e+04    1.64636e+04    1.38816e+03   -4.22740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20259e+03    1.41122e+05    4.71289e+05   -2.76875e+04   -3.52848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94050e+04   -2.87061e+06    5.64931e+05   -2.30568e+06    1.07680e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.07534e+02   -7.98664e+01    4.22044e-06


DD  step 96959999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.564
           Step           Time
       96960000   193920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86686e+03    2.38931e+04    1.65903e+04    1.46491e+03   -4.27638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30491e+03    1.41010e+05    4.73192e+05   -2.76972e+04   -3.52908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96097e+04   -2.86912e+06    5.65875e+05   -2.30324e+06    1.07687e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.07680e+02    1.15854e+01    4.18843e-06


DD  step 96964999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       96965000   193930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49163e+03    2.40506e+04    1.65693e+04    1.45538e+03   -4.29066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34426e+03    1.41037e+05    4.72357e+05   -2.76712e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96605e+04   -2.86835e+06    5.65242e+05   -2.30311e+06    1.07694e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.07291e+02   -1.34320e+00    4.26614e-06


DD  step 96969999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       96970000   193940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43553e+03    2.41292e+04    1.66852e+04    1.43198e+03   -4.39239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31790e+03    1.41218e+05    4.71491e+05   -2.77312e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94655e+04   -2.86971e+06    5.65577e+05   -2.30414e+06    1.07700e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.08189e+02   -9.96207e+00    4.20535e-06


DD  step 96974999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       96975000   193950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46091e+03    2.39513e+04    1.66205e+04    1.44816e+03   -4.36773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24239e+03    1.41065e+05    4.73308e+05   -2.76839e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96061e+04   -2.87029e+06    5.65842e+05   -2.30444e+06    1.07707e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.07482e+02    1.91534e+00    4.38347e-06


DD  step 96979999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       96980000   193960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69999e+03    2.45153e+04    1.65225e+04    1.45317e+03   -4.07637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14757e+03    1.40387e+05    4.74566e+05   -2.76786e+04   -3.53031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93874e+04   -2.86939e+06    5.66558e+05   -2.30283e+06    1.07714e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.07402e+02    9.19548e+00    4.23387e-06


DD  step 96984999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       96985000   193970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02922e+03    2.40573e+04    1.63393e+04    1.37139e+03   -4.27645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35080e+03    1.41378e+05    4.70268e+05   -2.77166e+04   -3.52797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95374e+04   -2.87163e+06    5.66266e+05   -2.30536e+06    1.07720e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.07971e+02   -2.15197e+01    4.18289e-06


DD  step 96989999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       96990000   193980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40434e+03    2.43559e+04    1.63725e+04    1.35690e+03   -4.12187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29413e+03    1.40630e+05    4.71124e+05   -2.77303e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94367e+04   -2.87079e+06    5.65926e+05   -2.30486e+06    1.07727e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.08176e+02    1.17886e+01    4.18965e-06


DD  step 96994999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       96995000   193990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45551e+03    2.39909e+04    1.66613e+04    1.48621e+03   -4.21441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36023e+03    1.41143e+05    4.70320e+05   -2.77181e+04   -3.52689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94531e+04   -2.86996e+06    5.65222e+05   -2.30473e+06    1.07734e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.07993e+02   -5.58770e+01    4.16225e-06


DD  step 96999999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       97000000   194000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65505e+03    2.39302e+04    1.64925e+04    1.36148e+03   -4.28797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24851e+03    1.41238e+05    4.72417e+05   -2.77367e+04   -3.53207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94307e+04   -2.87332e+06    5.64686e+05   -2.30864e+06    1.07741e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.08273e+02    4.69599e+01    4.20693e-06

Writing checkpoint, step 97001850 at Fri Sep 15 06:01:54 2023



DD  step 97004999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       97005000   194010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63393e+03    2.42416e+04    1.67315e+04    1.48326e+03   -4.37256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28964e+03    1.40844e+05    4.71190e+05   -2.77195e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94059e+04   -2.86894e+06    5.67176e+05   -2.30177e+06    1.07747e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10900e+02   -2.08014e+02    1.51849e+00    4.20980e-06


DD  step 97009999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       97010000   194020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33858e+03    2.39801e+04    1.67233e+04    1.50259e+03   -4.21506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21960e+03    1.41112e+05    4.74281e+05   -2.76988e+04   -3.53299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94702e+04   -2.87228e+06    5.65370e+05   -2.30690e+06    1.07754e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.07705e+02    3.71489e+01    4.14958e-06


DD  step 97014999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       97015000   194030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52474e+03    2.37464e+04    1.65979e+04    1.45886e+03   -4.26132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15637e+03    1.41202e+05    4.73459e+05   -2.77633e+04   -3.52971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92752e+04   -2.87032e+06    5.67597e+05   -2.30272e+06    1.07760e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11131e+02   -2.08672e+02    3.52369e+01    4.28847e-06


DD  step 97019999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       97020000   194040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50802e+03    2.41123e+04    1.64739e+04    1.37576e+03   -4.24680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24224e+03    1.41053e+05    4.73382e+05   -2.77092e+04   -3.53254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93385e+04   -2.87301e+06    5.62984e+05   -2.31002e+06    1.07767e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08603e+02   -2.07861e+02   -2.08720e+01    4.15925e-06


DD  step 97024999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       97025000   194050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55189e+03    2.35353e+04    1.64807e+04    1.32292e+03   -4.19202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19575e+03    1.41525e+05    4.73968e+05   -2.77355e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94550e+04   -2.87111e+06    5.67027e+05   -2.30408e+06    1.07773e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.08255e+02    5.27635e+01    4.11460e-06


DD  step 97029999  vol min/aver 0.711  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       97030000   194060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45265e+03    2.40157e+04    1.65163e+04    1.37320e+03   -4.32428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38461e+03    1.40996e+05    4.74429e+05   -2.77461e+04   -3.53327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94727e+04   -2.87270e+06    5.66726e+05   -2.30597e+06    1.07780e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.08413e+02    6.68912e+01    4.22082e-06


DD  step 97034999  vol min/aver 0.692  load imb.: force  3.6%  pme mesh/force 0.561
           Step           Time
       97035000   194070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58500e+03    2.36325e+04    1.64011e+04    1.36737e+03   -4.16892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29957e+03    1.41548e+05    4.73803e+05   -2.77408e+04   -3.53057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94300e+04   -2.87041e+06    5.65663e+05   -2.30475e+06    1.07786e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.08334e+02    7.08027e+01    4.20352e-06


DD  step 97039999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       97040000   194080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72729e+03    2.39871e+04    1.65552e+04    1.49617e+03   -4.20527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28916e+03    1.41253e+05    4.70808e+05   -2.76901e+04   -3.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95956e+04   -2.86766e+06    5.65503e+05   -2.30216e+06    1.07793e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.07574e+02   -6.16726e+01    4.24904e-06


DD  step 97044999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       97045000   194090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53607e+03    2.39558e+04    1.64313e+04    1.37405e+03   -4.25780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31194e+03    1.41682e+05    4.73995e+05   -2.76797e+04   -3.53125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93990e+04   -2.87051e+06    5.64771e+05   -2.30573e+06    1.07799e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.07419e+02    1.47066e+01    4.20083e-06


DD  step 97049999  vol min/aver 0.704  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       97050000   194100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86032e+03    2.38599e+04    1.65299e+04    1.49539e+03   -4.24231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18359e+03    1.40914e+05    4.76084e+05   -2.77023e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94946e+04   -2.86729e+06    5.66219e+05   -2.30107e+06    1.07806e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.07757e+02    1.15781e+02    4.26290e-06


DD  step 97054999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       97055000   194110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66528e+03    2.43029e+04    1.64945e+04    1.35674e+03   -4.27768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27099e+03    1.41082e+05    4.75080e+05   -2.77518e+04   -3.53319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95609e+04   -2.87140e+06    5.69393e+05   -2.30201e+06    1.07813e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.08499e+02    6.91393e+01    4.22752e-06


DD  step 97059999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       97060000   194120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71519e+03    2.36662e+04    1.64695e+04    1.36000e+03   -4.27108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30081e+03    1.41331e+05    4.73579e+05   -2.77089e+04   -3.53044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94026e+04   -2.87060e+06    5.65718e+05   -2.30488e+06    1.07820e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.07856e+02    2.77428e+01    4.25732e-06


DD  step 97064999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       97065000   194130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56342e+03    2.39721e+04    1.64930e+04    1.47015e+03   -4.27413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23642e+03    1.41186e+05    4.77569e+05   -2.77657e+04   -3.53472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94623e+04   -2.87081e+06    5.65046e+05   -2.30576e+06    1.07826e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.08708e+02    9.57123e+01    4.11996e-06


DD  step 97069999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       97070000   194140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60971e+03    2.40313e+04    1.65020e+04    1.37191e+03   -4.19651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09489e+03    1.41366e+05    4.73897e+05   -2.76843e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95333e+04   -2.86815e+06    5.64782e+05   -2.30337e+06    1.07833e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.07487e+02   -3.70242e+01    4.20914e-06


DD  step 97074999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       97075000   194150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40946e+03    2.40778e+04    1.65201e+04    1.51654e+03   -4.27901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27394e+03    1.41519e+05    4.73726e+05   -2.77310e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93458e+04   -2.86896e+06    5.66580e+05   -2.30238e+06    1.07839e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.08186e+02    8.40221e+01    4.13468e-06


DD  step 97079999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       97080000   194160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13032e+03    2.41551e+04    1.65035e+04    1.41871e+03   -4.16274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26524e+03    1.41679e+05    4.69513e+05   -2.77144e+04   -3.52661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96083e+04   -2.87021e+06    5.67184e+05   -2.30303e+06    1.07846e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.07939e+02   -4.02616e+01    4.32351e-06


DD  step 97084999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       97085000   194170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35630e+03    2.41535e+04    1.63347e+04    1.41072e+03   -4.26756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20427e+03    1.41637e+05    4.74693e+05   -2.77248e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93576e+04   -2.87228e+06    5.64894e+05   -2.30738e+06    1.07853e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.08094e+02    1.24665e+01    4.18423e-06


DD  step 97089999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       97090000   194180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45945e+03    2.38947e+04    1.63985e+04    1.44566e+03   -4.23620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21887e+03    1.41204e+05    4.74080e+05   -2.77734e+04   -3.53210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96103e+04   -2.87180e+06    5.66571e+05   -2.30523e+06    1.07859e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10569e+02   -2.08823e+02    8.93168e+01    4.38294e-06


DD  step 97094999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       97095000   194190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67253e+03    2.38433e+04    1.64706e+04    1.43570e+03   -4.14804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16766e+03    1.41498e+05    4.72071e+05   -2.77337e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95863e+04   -2.86972e+06    5.64254e+05   -2.30547e+06    1.07867e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.08227e+02   -1.34528e+00    4.35411e-06


DD  step 97099999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       97100000   194200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47614e+03    2.40213e+04    1.63421e+04    1.45054e+03   -4.31163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37737e+03    1.41779e+05    4.72096e+05   -2.77093e+04   -3.52932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96824e+04   -2.87012e+06    5.65296e+05   -2.30482e+06    1.07873e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.07862e+02   -1.34348e+01    4.24657e-06


DD  step 97104999  vol min/aver 0.706  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       97105000   194210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66074e+03    2.40102e+04    1.64433e+04    1.37294e+03   -4.31563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17993e+03    1.41128e+05    4.70862e+05   -2.77537e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92191e+04   -2.87346e+06    5.67149e+05   -2.30631e+06    1.07879e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10886e+02   -2.08528e+02   -1.18683e+01    4.35509e-06


DD  step 97109999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       97110000   194220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33135e+03    2.38843e+04    1.64798e+04    1.39149e+03   -4.28991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33803e+03    1.41581e+05    4.69920e+05   -2.77018e+04   -3.52715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94614e+04   -2.87075e+06    5.64356e+05   -2.30640e+06    1.07886e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09354e+02   -2.07749e+02   -2.72435e+01    4.29951e-06


DD  step 97114999  vol min/aver 0.690  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       97115000   194230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73194e+03    2.42952e+04    1.63858e+04    1.30924e+03   -4.05959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13380e+03    1.41045e+05    4.73235e+05   -2.77226e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93515e+04   -2.87024e+06    5.65856e+05   -2.30438e+06    1.07893e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.08061e+02   -4.37827e+00    4.38160e-06


DD  step 97119999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       97120000   194240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50661e+03    2.42140e+04    1.62025e+04    1.41132e+03   -4.13955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16044e+03    1.41060e+05    4.70881e+05   -2.76775e+04   -3.52655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95327e+04   -2.86940e+06    5.64320e+05   -2.30508e+06    1.07899e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.07385e+02   -7.16456e+01    4.30913e-06


DD  step 97124999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       97125000   194250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73777e+03    2.40623e+04    1.63767e+04    1.49445e+03   -4.17828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24216e+03    1.41279e+05    4.69329e+05   -2.77230e+04   -3.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95027e+04   -2.87200e+06    5.67181e+05   -2.30482e+06    1.07906e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10903e+02   -2.08067e+02   -7.82520e+01    4.17960e-06


DD  step 97129999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       97130000   194260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47569e+03    2.35366e+04    1.64523e+04    1.38285e+03   -4.14986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23873e+03    1.40849e+05    4.76529e+05   -2.77863e+04   -3.53679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94922e+04   -2.87477e+06    5.63382e+05   -2.31139e+06    1.07912e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08821e+02   -2.09017e+02    1.10455e+02    4.19407e-06

Writing checkpoint, step 97131400 at Fri Sep 15 06:16:54 2023



DD  step 97134999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       97135000   194270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48174e+03    2.42743e+04    1.63952e+04    1.47910e+03   -4.18314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24534e+03    1.41593e+05    4.70912e+05   -2.77274e+04   -3.52690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95183e+04   -2.86891e+06    5.66406e+05   -2.30251e+06    1.07919e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.08133e+02   -5.78685e+01    4.09742e-06


DD  step 97139999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       97140000   194280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35455e+03    2.41852e+04    1.65713e+04    1.47670e+03   -4.13144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35624e+03    1.41272e+05    4.71444e+05   -2.76753e+04   -3.52533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94737e+04   -2.86700e+06    5.64878e+05   -2.30212e+06    1.07925e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.07352e+02   -2.04961e+00    4.18482e-06


DD  step 97144999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       97145000   194290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33128e+03    2.36853e+04    1.63171e+04    1.41192e+03   -4.21141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41328e+03    1.41458e+05    4.72948e+05   -2.77300e+04   -3.53322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94823e+04   -2.87411e+06    5.65629e+05   -2.30848e+06    1.07932e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.08172e+02    3.35754e+01    4.18480e-06


DD  step 97149999  vol min/aver 0.696  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       97150000   194300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53028e+03    2.41031e+04    1.63107e+04    1.44823e+03   -4.22751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18235e+03    1.42173e+05    4.71765e+05   -2.76917e+04   -3.52953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93214e+04   -2.87062e+06    5.66584e+05   -2.30403e+06    1.07939e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.07598e+02   -4.77359e+01    4.14758e-06


DD  step 97154999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       97155000   194310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48444e+03    2.44952e+04    1.67246e+04    1.45263e+03   -4.32075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24582e+03    1.41227e+05    4.71044e+05   -2.77143e+04   -3.52623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93848e+04   -2.86821e+06    5.65509e+05   -2.30270e+06    1.07945e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.07937e+02   -3.63687e+01    4.33423e-06


DD  step 97159999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       97160000   194320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48677e+03    2.44312e+04    1.64869e+04    1.32226e+03   -4.03636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22251e+03    1.41410e+05    4.74513e+05   -2.76994e+04   -3.53354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94980e+04   -2.87190e+06    5.64750e+05   -2.30715e+06    1.07952e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.07713e+02    4.02194e+01    4.14633e-06


DD  step 97164999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       97165000   194330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90164e+03    2.39950e+04    1.65678e+04    1.52912e+03   -4.32688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10466e+03    1.41046e+05    4.74358e+05   -2.77358e+04   -3.53063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93013e+04   -2.86989e+06    5.66478e+05   -2.30341e+06    1.07958e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.08259e+02    3.72277e+01    4.33044e-06


DD  step 97169999  vol min/aver 0.680  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       97170000   194340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50557e+03    2.38479e+04    1.64467e+04    1.39745e+03   -4.22372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15263e+03    1.41013e+05    4.75030e+05   -2.77503e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92692e+04   -2.87211e+06    5.65844e+05   -2.30627e+06    1.07965e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.08477e+02    6.18844e+01    4.18837e-06


DD  step 97174999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       97175000   194350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56970e+03    2.41302e+04    1.64597e+04    1.50582e+03   -4.29578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36430e+03    1.41951e+05    4.71709e+05   -2.77182e+04   -3.52546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96492e+04   -2.86614e+06    5.69109e+05   -2.29703e+06    1.07971e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11960e+02   -2.07995e+02    2.52833e+01    4.21868e-06


DD  step 97179999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       97180000   194360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41814e+03    2.37831e+04    1.61639e+04    1.39062e+03   -4.22655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31682e+03    1.41612e+05    4.74278e+05   -2.76887e+04   -3.53419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94053e+04   -2.87374e+06    5.64786e+05   -2.30895e+06    1.07978e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.07553e+02   -2.74446e+00    4.36001e-06


DD  step 97184999  vol min/aver 0.670  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       97185000   194370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57517e+03    2.39836e+04    1.66544e+04    1.44455e+03   -4.33148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25350e+03    1.41247e+05    4.72062e+05   -2.76549e+04   -3.53180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94403e+04   -2.87313e+06    5.65383e+05   -2.30774e+06    1.07985e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.07046e+02   -3.03192e+01    4.17258e-06


DD  step 97189999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       97190000   194380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75047e+03    2.40158e+04    1.66712e+04    1.50130e+03   -4.30770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32444e+03    1.41258e+05    4.73770e+05   -2.76435e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92961e+04   -2.86787e+06    5.66883e+05   -2.30099e+06    1.07991e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.06877e+02   -1.50301e+01    4.20855e-06


DD  step 97194999  vol min/aver 0.689  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       97195000   194390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87849e+03    2.42521e+04    1.63927e+04    1.40634e+03   -4.31840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16856e+03    1.40972e+05    4.71233e+05   -2.76933e+04   -3.52500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93347e+04   -2.86738e+06    5.66603e+05   -2.30078e+06    1.07998e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.07622e+02   -2.10286e+01    4.25028e-06


DD  step 97199999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       97200000   194400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46863e+03    2.40394e+04    1.64459e+04    1.40258e+03   -4.14737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25970e+03    1.41161e+05    4.70626e+05   -2.77359e+04   -3.52779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93768e+04   -2.87090e+06    5.65108e+05   -2.30579e+06    1.08005e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.08260e+02   -1.40866e+01    4.25782e-06


DD  step 97204999  vol min/aver 0.693  load imb.: force  4.1%  pme mesh/force 0.564
           Step           Time
       97205000   194410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42637e+03    2.39942e+04    1.65083e+04    1.38047e+03   -4.22693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44871e+03    1.41204e+05    4.74530e+05   -2.77038e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93675e+04   -2.87045e+06    5.63400e+05   -2.30705e+06    1.08012e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08831e+02   -2.07779e+02    7.15771e+01    4.12149e-06


DD  step 97209999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       97210000   194420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44365e+03    2.35146e+04    1.64172e+04    1.33442e+03   -4.18207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10969e+03    1.40978e+05    4.73655e+05   -2.77494e+04   -3.53249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94271e+04   -2.87354e+06    5.63666e+05   -2.30988e+06    1.08018e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08977e+02   -2.08462e+02    3.89006e+01    4.28085e-06


DD  step 97214999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       97215000   194430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16262e+03    2.42476e+04    1.65157e+04    1.45743e+03   -4.19636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33522e+03    1.41092e+05    4.74313e+05   -2.76820e+04   -3.53088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94476e+04   -2.87018e+06    5.66498e+05   -2.30369e+06    1.08025e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.07453e+02    6.35971e+01    4.22651e-06


DD  step 97219999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       97220000   194440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74756e+03    2.40871e+04    1.65643e+04    1.44675e+03   -4.27749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20840e+03    1.40952e+05    4.71807e+05   -2.76918e+04   -3.52771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95860e+04   -2.86928e+06    5.66407e+05   -2.30287e+06    1.08032e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.07599e+02   -5.40723e+01    4.29488e-06


DD  step 97224999  vol min/aver 0.684  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       97225000   194450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44685e+03    2.37431e+04    1.63599e+04    1.48488e+03   -4.29634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30803e+03    1.41232e+05    4.70354e+05   -2.76665e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96999e+04   -2.87121e+06    5.66983e+05   -2.30422e+06    1.08038e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.07220e+02   -5.17254e+01    4.15793e-06


DD  step 97229999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       97230000   194460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96476e+03    2.36451e+04    1.65076e+04    1.38070e+03   -4.14486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17551e+03    1.41051e+05    4.69722e+05   -2.77054e+04   -3.52433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95271e+04   -2.86820e+06    5.66236e+05   -2.30197e+06    1.08045e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.07803e+02   -8.35266e+01    4.29281e-06


DD  step 97234999  vol min/aver 0.678  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       97235000   194470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44169e+03    2.40166e+04    1.62733e+04    1.35694e+03   -4.17687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22179e+03    1.40684e+05    4.71669e+05   -2.77163e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93037e+04   -2.87462e+06    5.64802e+05   -2.30982e+06    1.08052e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.07966e+02   -4.23926e+01    4.26891e-06


DD  step 97239999  vol min/aver 0.672  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       97240000   194480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68375e+03    2.40923e+04    1.62464e+04    1.43956e+03   -4.23514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20916e+03    1.41050e+05    4.75026e+05   -2.76828e+04   -3.53190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96198e+04   -2.87045e+06    5.67983e+05   -2.30247e+06    1.08059e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11343e+02   -2.07464e+02    2.73676e+01    4.30440e-06


DD  step 97244999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       97245000   194490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51688e+03    2.38309e+04    1.65012e+04    1.48838e+03   -4.27945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19710e+03    1.41279e+05    4.71493e+05   -2.77514e+04   -3.52852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94190e+04   -2.87083e+06    5.63672e+05   -2.30716e+06    1.08066e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08980e+02   -2.08492e+02   -3.69176e+01    4.17332e-06


DD  step 97249999  vol min/aver 0.683  load imb.: force  3.8%  pme mesh/force 0.582
           Step           Time
       97250000   194500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77026e+03    2.42563e+04    1.65557e+04    1.36744e+03   -4.19516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17699e+03    1.40795e+05    4.72066e+05   -2.77171e+04   -3.52664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95638e+04   -2.86800e+06    5.65223e+05   -2.30278e+06    1.08072e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.07978e+02   -2.16965e-01    4.21876e-06


DD  step 97254999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       97255000   194510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71902e+03    2.43156e+04    1.63846e+04    1.50523e+03   -4.22872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23452e+03    1.40709e+05    4.72499e+05   -2.76960e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95198e+04   -2.86935e+06    5.66530e+05   -2.30282e+06    1.08079e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.07662e+02   -5.47479e+00    4.22750e-06


DD  step 97259999  vol min/aver 0.667  load imb.: force  2.1%  pme mesh/force 0.572
           Step           Time
       97260000   194520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59678e+03    2.38675e+04    1.64958e+04    1.39030e+03   -4.16321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19824e+03    1.41339e+05    4.70964e+05   -2.76941e+04   -3.52503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93581e+04   -2.86767e+06    5.66319e+05   -2.30135e+06    1.08085e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.07634e+02   -2.23369e+01    4.12537e-06

Writing checkpoint, step 97260750 at Fri Sep 15 06:31:54 2023



DD  step 97264999  vol min/aver 0.646  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       97265000   194530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27925e+03    2.43197e+04    1.65681e+04    1.44865e+03   -4.27873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29283e+03    1.40910e+05    4.73820e+05   -2.77277e+04   -3.53134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94508e+04   -2.87126e+06    5.66164e+05   -2.30509e+06    1.08092e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.08137e+02    3.61315e+01    4.18961e-06


DD  step 97269999  vol min/aver 0.699  load imb.: force  2.1%  pme mesh/force 0.579
           Step           Time
       97270000   194540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53411e+03    2.41330e+04    1.64667e+04    1.53813e+03   -4.21861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30013e+03    1.40904e+05    4.71414e+05   -2.76859e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95154e+04   -2.87154e+06    5.64217e+05   -2.30732e+06    1.08099e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.07511e+02   -5.83412e+00    4.26260e-06


DD  step 97274999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       97275000   194550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41721e+03    2.42500e+04    1.65613e+04    1.45913e+03   -4.10015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20450e+03    1.40884e+05    4.74488e+05   -2.76712e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94332e+04   -2.86960e+06    5.66029e+05   -2.30357e+06    1.08105e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.07290e+02    2.70818e+00    4.23726e-06


DD  step 97279999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       97280000   194560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73271e+03    2.41879e+04    1.63332e+04    1.43320e+03   -4.25564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27352e+03    1.41323e+05    4.69741e+05   -2.77346e+04   -3.52600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94566e+04   -2.86951e+06    5.66548e+05   -2.30296e+06    1.08112e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.08240e+02   -1.92403e+01    4.20862e-06


DD  step 97284999  vol min/aver 0.659  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       97285000   194570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20929e+03    2.39445e+04    1.65669e+04    1.38201e+03   -4.30048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39168e+03    1.41164e+05    4.71691e+05   -2.76836e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94536e+04   -2.87496e+06    5.66069e+05   -2.30889e+06    1.08118e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.07477e+02   -4.08750e+01    4.19871e-06


DD  step 97289999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       97290000   194580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52582e+03    2.37057e+04    1.64217e+04    1.42320e+03   -4.15798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29773e+03    1.41585e+05    4.71349e+05   -2.76923e+04   -3.52927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95338e+04   -2.87128e+06    5.63506e+05   -2.30777e+06    1.08125e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08889e+02   -2.07606e+02   -5.03609e+01    4.20892e-06


DD  step 97294999  vol min/aver 0.681  load imb.: force  5.0%  pme mesh/force 0.600
           Step           Time
       97295000   194590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48661e+03    2.41336e+04    1.65415e+04    1.48981e+03   -4.29775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32790e+03    1.41232e+05    4.72623e+05   -2.77645e+04   -3.53211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94817e+04   -2.87285e+06    5.68944e+05   -2.30391e+06    1.08131e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11869e+02   -2.08690e+02    2.37122e+01    4.17921e-06


DD  step 97299999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       97300000   194600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18065e+03    2.41614e+04    1.64352e+04    1.41396e+03   -4.23290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41470e+03    1.41800e+05    4.68952e+05   -2.76509e+04   -3.52320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98748e+04   -2.86685e+06    5.65250e+05   -2.30160e+06    1.08138e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.06987e+02   -4.87019e+01    4.24157e-06


DD  step 97304999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       97305000   194610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51904e+03    2.35960e+04    1.64570e+04    1.49308e+03   -4.14453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35352e+03    1.40833e+05    4.74256e+05   -2.77083e+04   -3.53314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93090e+04   -2.87317e+06    5.65538e+05   -2.30763e+06    1.08145e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.07847e+02    2.99380e+01    4.20332e-06


DD  step 97309999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       97310000   194620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40966e+03    2.37240e+04    1.65632e+04    1.45649e+03   -4.06857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32177e+03    1.41434e+05    4.70192e+05   -2.77022e+04   -3.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94808e+04   -2.86906e+06    5.65358e+05   -2.30370e+06    1.08151e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.07754e+02   -1.13882e+01    4.13001e-06


DD  step 97314999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       97315000   194630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71815e+03    2.42366e+04    1.65284e+04    1.51226e+03   -4.25877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22860e+03    1.41144e+05    4.69878e+05   -2.76997e+04   -3.52391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95681e+04   -2.86706e+06    5.65808e+05   -2.30125e+06    1.08158e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.07718e+02   -3.78046e+01    4.25883e-06


DD  step 97319999  vol min/aver 0.665  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       97320000   194640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59101e+03    2.44077e+04    1.64965e+04    1.44217e+03   -4.15833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22469e+03    1.41194e+05    4.70462e+05   -2.76907e+04   -3.52400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93607e+04   -2.86667e+06    5.66961e+05   -2.29971e+06    1.08165e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.07583e+02   -1.32004e+01    4.22208e-06


DD  step 97324999  vol min/aver 0.672  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       97325000   194650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49937e+03    2.38584e+04    1.66282e+04    1.42558e+03   -4.35800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30085e+03    1.41481e+05    4.73049e+05   -2.76849e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94816e+04   -2.86790e+06    5.63590e+05   -2.30431e+06    1.08171e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08935e+02   -2.07496e+02    5.28007e+01    4.33049e-06


DD  step 97329999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       97330000   194660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60225e+03    2.39032e+04    1.64090e+04    1.46175e+03   -4.10845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12765e+03    1.41964e+05    4.72623e+05   -2.76757e+04   -3.53027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94783e+04   -2.87049e+06    5.65192e+05   -2.30530e+06    1.08178e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.07358e+02   -8.62118e+01    4.34516e-06


DD  step 97334999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       97335000   194670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76194e+03    2.41591e+04    1.66043e+04    1.36864e+03   -4.21221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12461e+03    1.40995e+05    4.69616e+05   -2.76526e+04   -3.52704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93472e+04   -2.87093e+06    5.67390e+05   -2.30354e+06    1.08185e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11018e+02   -2.07013e+02   -1.12429e+02    4.18081e-06


DD  step 97339999  vol min/aver 0.687  load imb.: force  4.0%  pme mesh/force 0.595
           Step           Time
       97340000   194680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50981e+03    2.35775e+04    1.65829e+04    1.42440e+03   -4.24710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31798e+03    1.41263e+05    4.72638e+05   -2.76834e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95521e+04   -2.87103e+06    5.65341e+05   -2.30569e+06    1.08191e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.07473e+02    7.42503e+00    4.51474e-06


DD  step 97344999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       97345000   194690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64289e+03    2.44111e+04    1.62286e+04    1.38465e+03   -4.33720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28773e+03    1.40956e+05    4.73262e+05   -2.77011e+04   -3.52863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94560e+04   -2.86904e+06    5.67657e+05   -2.30138e+06    1.08198e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.07738e+02    6.24606e+01    4.27179e-06


DD  step 97349999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       97350000   194700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75800e+03    2.41212e+04    1.64565e+04    1.38512e+03   -4.17892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24865e+03    1.41647e+05    4.70047e+05   -2.77380e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95163e+04   -2.87010e+06    5.67193e+05   -2.30291e+06    1.08205e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.08293e+02   -8.47858e+01    4.14075e-06


DD  step 97354999  vol min/aver 0.647  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       97355000   194710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72542e+03    2.37637e+04    1.64798e+04    1.46327e+03   -4.17650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19536e+03    1.41669e+05    4.73460e+05   -2.77233e+04   -3.53182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96581e+04   -2.87131e+06    5.64543e+05   -2.30677e+06    1.08211e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09457e+02   -2.08071e+02    2.56729e+01    4.21024e-06


DD  step 97359999  vol min/aver 0.666  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       97360000   194720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40232e+03    2.37211e+04    1.64923e+04    1.38716e+03   -4.19137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21348e+03    1.41450e+05    4.72042e+05   -2.77086e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95981e+04   -2.87250e+06    5.66002e+05   -2.30650e+06    1.08218e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10257e+02   -2.07851e+02   -1.14239e+01    4.31509e-06


DD  step 97364999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.586
           Step           Time
       97365000   194730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40634e+03    2.38955e+04    1.64940e+04    1.46008e+03   -4.10872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31132e+03    1.42116e+05    4.73224e+05   -2.77267e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96022e+04   -2.87062e+06    5.67216e+05   -2.30340e+06    1.08225e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.08123e+02    3.99573e+01    4.17915e-06


DD  step 97369999  vol min/aver 0.666  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       97370000   194740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49385e+03    2.42227e+04    1.63864e+04    1.42196e+03   -4.14367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.43609e+03    1.41190e+05    4.74035e+05   -2.77860e+04   -3.53020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91068e+04   -2.86984e+06    5.65720e+05   -2.30412e+06    1.08231e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.09013e+02    8.04933e+01    4.25185e-06


DD  step 97374999  vol min/aver 0.695  load imb.: force  4.1%  pme mesh/force 0.597
           Step           Time
       97375000   194750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45768e+03    2.40127e+04    1.63182e+04    1.44036e+03   -4.13158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35785e+03    1.41338e+05    4.76628e+05   -2.77896e+04   -3.53719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95174e+04   -2.87404e+06    5.66469e+05   -2.30757e+06    1.08238e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.09066e+02    8.86537e+01    4.31395e-06


DD  step 97379999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       97380000   194760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58422e+03    2.39569e+04    1.63476e+04    1.40181e+03   -4.09923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24400e+03    1.42480e+05    4.73038e+05   -2.77113e+04   -3.53085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96510e+04   -2.86996e+06    5.64537e+05   -2.30542e+06    1.08245e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.07891e+02   -4.22517e+01    4.19850e-06


DD  step 97384999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       97385000   194770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54221e+03    2.39804e+04    1.63745e+04    1.46681e+03   -4.31591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16916e+03    1.41287e+05    4.71215e+05   -2.77241e+04   -3.52731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95762e+04   -2.86974e+06    5.65875e+05   -2.30386e+06    1.08251e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.08083e+02    1.58749e+01    4.28196e-06

Writing checkpoint, step 97389500 at Fri Sep 15 06:46:54 2023



DD  step 97389999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       97390000   194780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46627e+03    2.39705e+04    1.63099e+04    1.37804e+03   -4.20931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33917e+03    1.41720e+05    4.73507e+05   -2.77167e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96274e+04   -2.87246e+06    5.66177e+05   -2.30628e+06    1.08258e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.07972e+02    1.18552e+01    4.16449e-06


DD  step 97394999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       97395000   194790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52986e+03    2.39803e+04    1.63818e+04    1.50439e+03   -4.25047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40521e+03    1.41416e+05    4.73355e+05   -2.77017e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93317e+04   -2.87044e+06    5.64788e+05   -2.30566e+06    1.08265e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.07747e+02    4.64176e+01    4.12902e-06


DD  step 97399999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       97400000   194800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39138e+03    2.37499e+04    1.65029e+04    1.52068e+03   -4.15270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25341e+03    1.41802e+05    4.72280e+05   -2.77406e+04   -3.53091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95576e+04   -2.87175e+06    5.64411e+05   -2.30734e+06    1.08272e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.08331e+02    4.87630e+00    4.27608e-06


DD  step 97404999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.616
           Step           Time
       97405000   194810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30623e+03    2.42326e+04    1.65259e+04    1.46233e+03   -4.31859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17886e+03    1.41366e+05    4.73927e+05   -2.76991e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93787e+04   -2.86948e+06    5.64989e+05   -2.30449e+06    1.08278e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.07709e+02    8.03618e+00    4.20270e-06


DD  step 97409999  vol min/aver 0.675  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       97410000   194820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72484e+03    2.37612e+04    1.66063e+04    1.40816e+03   -4.25792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39419e+03    1.41581e+05    4.74888e+05   -2.77272e+04   -3.53533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96341e+04   -2.87332e+06    5.64887e+05   -2.30843e+06    1.08285e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.08130e+02    3.31035e+01    4.15824e-06


DD  step 97414999  vol min/aver 0.673  load imb.: force  5.9%  pme mesh/force 0.585
           Step           Time
       97415000   194830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61067e+03    2.41338e+04    1.64943e+04    1.44740e+03   -4.23390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20294e+03    1.41388e+05    4.74371e+05   -2.77636e+04   -3.53351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94338e+04   -2.87242e+06    5.66656e+05   -2.30577e+06    1.08291e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.08676e+02    3.31391e+01    4.21578e-06


DD  step 97419999  vol min/aver 0.682  load imb.: force  3.6%  pme mesh/force 0.556
           Step           Time
       97420000   194840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31081e+03    2.41603e+04    1.63584e+04    1.39538e+03   -4.26652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39534e+03    1.41683e+05    4.71043e+05   -2.77465e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95662e+04   -2.87144e+06    5.66343e+05   -2.30510e+06    1.08298e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.08419e+02    1.76436e+01    4.17578e-06


DD  step 97424999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       97425000   194850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90901e+03    2.39666e+04    1.64766e+04    1.46781e+03   -4.20979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11325e+03    1.41740e+05    4.73354e+05   -2.76973e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98325e+04   -2.87184e+06    5.66375e+05   -2.30547e+06    1.08305e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.07682e+02   -5.69872e+01    4.37917e-06


DD  step 97429999  vol min/aver 0.688  load imb.: force  2.2%  pme mesh/force 0.575
           Step           Time
       97430000   194860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54359e+03    2.38490e+04    1.64708e+04    1.43591e+03   -4.09552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20860e+03    1.41781e+05    4.75352e+05   -2.77320e+04   -3.53478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87251e+06    5.65730e+05   -2.30678e+06    1.08311e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.08202e+02    1.00616e+02    4.39658e-06


DD  step 97434999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       97435000   194870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34058e+03    2.40321e+04    1.65427e+04    1.34967e+03   -4.28206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15745e+03    1.41728e+05    4.73167e+05   -2.77844e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87258e+06    5.66002e+05   -2.30657e+06    1.08318e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10257e+02   -2.08989e+02    1.23374e+01    4.21041e-06


DD  step 97439999  vol min/aver 0.656  load imb.: force  4.7%  pme mesh/force 0.581
           Step           Time
       97440000   194880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32204e+03    2.40784e+04    1.64070e+04    1.44095e+03   -4.18676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.48053e+03    1.42138e+05    4.74479e+05   -2.77229e+04   -3.53366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94652e+04   -2.87176e+06    5.67110e+05   -2.30465e+06    1.08325e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10864e+02   -2.08066e+02    9.03510e+01    4.21627e-06


DD  step 97444999  vol min/aver 0.687  load imb.: force  4.4%  pme mesh/force 0.537
           Step           Time
       97445000   194890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28940e+03    2.37535e+04    1.64856e+04    1.34264e+03   -4.22175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17217e+03    1.41328e+05    4.73698e+05   -2.77131e+04   -3.53276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87305e+06    5.64106e+05   -2.30895e+06    1.08331e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.07918e+02   -2.94512e+01    4.27148e-06


DD  step 97449999  vol min/aver 0.687  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       97450000   194900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55996e+03    2.40342e+04    1.64418e+04    1.44654e+03   -4.23144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20029e+03    1.41569e+05    4.72211e+05   -2.76727e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95350e+04   -2.86965e+06    5.66215e+05   -2.30344e+06    1.08338e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.07314e+02   -6.37367e+01    4.31189e-06


DD  step 97454999  vol min/aver 0.670  load imb.: force  4.4%  pme mesh/force 0.604
           Step           Time
       97455000   194910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41143e+03    2.40835e+04    1.65366e+04    1.40335e+03   -4.17575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18005e+03    1.41995e+05    4.73966e+05   -2.77318e+04   -3.53516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97611e+04   -2.87373e+06    5.65260e+05   -2.30847e+06    1.08345e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.08199e+02   -2.04296e+01    4.10381e-06


DD  step 97459999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       97460000   194920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80444e+03    2.44223e+04    1.64633e+04    1.45114e+03   -4.21722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09246e+03    1.41401e+05    4.69188e+05   -2.77001e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94117e+04   -2.87039e+06    5.65127e+05   -2.30526e+06    1.08352e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.07724e+02   -1.48674e+02    4.19243e-06


DD  step 97464999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       97465000   194930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44380e+03    2.40443e+04    1.65047e+04    1.46092e+03   -4.31360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29919e+03    1.41561e+05    4.74576e+05   -2.77168e+04   -3.53155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94521e+04   -2.87023e+06    5.67028e+05   -2.30321e+06    1.08358e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.07973e+02    9.40134e+01    4.15238e-06


DD  step 97469999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       97470000   194940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73183e+03    2.38586e+04    1.62879e+04    1.44423e+03   -4.30508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23021e+03    1.41790e+05    4.70657e+05   -2.76857e+04   -3.52977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95500e+04   -2.87221e+06    5.65737e+05   -2.30647e+06    1.08365e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.07508e+02   -7.60664e+01    4.33020e-06


DD  step 97474999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       97475000   194950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20557e+03    2.45290e+04    1.63324e+04    1.40033e+03   -4.16188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23340e+03    1.41104e+05    4.72745e+05   -2.76760e+04   -3.52790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95329e+04   -2.86866e+06    5.65578e+05   -2.30308e+06    1.08372e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.07363e+02    1.96685e+01    4.23959e-06


DD  step 97479999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       97480000   194960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54709e+03    2.39226e+04    1.65225e+04    1.36308e+03   -4.29522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25695e+03    1.41440e+05    4.75463e+05   -2.77069e+04   -3.53599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93369e+04   -2.87414e+06    5.64553e+05   -2.30959e+06    1.08378e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.07825e+02    3.17080e+01    4.19472e-06


DD  step 97484999  vol min/aver 0.645  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       97485000   194970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66357e+03    2.39005e+04    1.63976e+04    1.44705e+03   -4.15743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22160e+03    1.41518e+05    4.69926e+05   -2.76570e+04   -3.52662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96155e+04   -2.86974e+06    5.65445e+05   -2.30429e+06    1.08384e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.07078e+02   -7.69206e+01    4.15627e-06


DD  step 97489999  vol min/aver 0.654  load imb.: force  4.3%  pme mesh/force 0.588
           Step           Time
       97490000   194980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55700e+03    2.43978e+04    1.64523e+04    1.39321e+03   -4.35847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98953e+03    1.40921e+05    4.70656e+05   -2.76944e+04   -3.52709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93111e+04   -2.87046e+06    5.64469e+05   -2.30599e+06    1.08391e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.07638e+02   -9.82207e+01    4.21417e-06


DD  step 97494999  vol min/aver 0.657  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
       97495000   194990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55407e+03    2.38050e+04    1.65721e+04    1.48495e+03   -4.37072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25996e+03    1.41214e+05    4.76180e+05   -2.76880e+04   -3.53534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97541e+04   -2.87258e+06    5.64721e+05   -2.30786e+06    1.08398e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.07543e+02    3.07033e+01    4.11254e-06


DD  step 97499999  vol min/aver 0.658  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       97500000   195000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24184e+03    2.42061e+04    1.65724e+04    1.50303e+03   -4.27878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29017e+03    1.41632e+05    4.73395e+05   -2.76804e+04   -3.53340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95168e+04   -2.87301e+06    5.65570e+05   -2.30744e+06    1.08405e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.07429e+02    3.21915e+01    4.22314e-06


DD  step 97504999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       97505000   195010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61523e+03    2.38847e+04    1.64295e+04    1.33171e+03   -4.30910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22735e+03    1.42032e+05    4.70194e+05   -2.77150e+04   -3.52569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96180e+04   -2.86838e+06    5.65783e+05   -2.30260e+06    1.08411e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.07947e+02   -6.41357e+01    4.39678e-06


DD  step 97509999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       97510000   195020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64179e+03    2.40753e+04    1.64261e+04    1.46820e+03   -4.17347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30269e+03    1.41169e+05    4.72298e+05   -2.77011e+04   -3.53075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94102e+04   -2.87183e+06    5.65351e+05   -2.30648e+06    1.08418e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.07738e+02   -7.21758e+01    4.12886e-06


DD  step 97514999  vol min/aver 0.667  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       97515000   195030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65473e+03    2.37995e+04    1.66387e+04    1.52875e+03   -4.14118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33990e+03    1.41497e+05    4.72895e+05   -2.77005e+04   -3.52942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95442e+04   -2.86936e+06    5.65757e+05   -2.30360e+06    1.08425e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.07729e+02    3.89184e+01    4.26864e-06

Writing checkpoint, step 97517100 at Fri Sep 15 07:01:54 2023



DD  step 97519999  vol min/aver 0.660  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       97520000   195040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41048e+03    2.42927e+04    1.65129e+04    1.35747e+03   -4.26189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13670e+03    1.41205e+05    4.72177e+05   -2.76928e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93130e+04   -2.87135e+06    5.65687e+05   -2.30566e+06    1.08431e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.07614e+02   -5.29284e+01    4.17942e-06


DD  step 97524999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.592
           Step           Time
       97525000   195050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65304e+03    2.37266e+04    1.64415e+04    1.38032e+03   -4.13487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19701e+03    1.41623e+05    4.73016e+05   -2.76871e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92611e+04   -2.87157e+06    5.65965e+05   -2.30561e+06    1.08438e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.07530e+02   -3.34736e+01    4.11627e-06


DD  step 97529999  vol min/aver 0.686  load imb.: force  5.7%  pme mesh/force 0.597
           Step           Time
       97530000   195060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48564e+03    2.38119e+04    1.64853e+04    1.39879e+03   -4.14061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23368e+03    1.41464e+05    4.73363e+05   -2.76957e+04   -3.53053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95351e+04   -2.87059e+06    5.65290e+05   -2.30530e+06    1.08444e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.07658e+02   -2.06573e+01    4.15676e-06


DD  step 97534999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       97535000   195070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40963e+03    2.38256e+04    1.65671e+04    1.51708e+03   -4.25284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25769e+03    1.41905e+05    4.71340e+05   -2.77562e+04   -3.53114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96120e+04   -2.87271e+06    5.66954e+05   -2.30576e+06    1.08450e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10779e+02   -2.08565e+02   -1.11406e+01    4.29118e-06


DD  step 97539999  vol min/aver 0.653  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       97540000   195080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74879e+03    2.47557e+04    1.64347e+04    1.35444e+03   -4.31831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16083e+03    1.41415e+05    4.76165e+05   -2.77059e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95838e+04   -2.86686e+06    5.67058e+05   -2.29980e+06    1.08458e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.07810e+02    1.28878e+02    4.29623e-06


DD  step 97544999  vol min/aver 0.681  load imb.: force  4.5%  pme mesh/force 0.591
           Step           Time
       97545000   195090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46346e+03    2.43969e+04    1.63539e+04    1.37537e+03   -4.25988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12931e+03    1.41543e+05    4.71326e+05   -2.76779e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.98152e+04   -2.86987e+06    5.65015e+05   -2.30485e+06    1.08464e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.07391e+02   -4.59615e+01    4.23722e-06


DD  step 97549999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       97550000   195100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57656e+03    2.37393e+04    1.63399e+04    1.37827e+03   -4.17178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25547e+03    1.41703e+05    4.69787e+05   -2.77011e+04   -3.52708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95981e+04   -2.87057e+06    5.63918e+05   -2.30666e+06    1.08471e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.07738e+02   -7.86202e+01    4.25398e-06


DD  step 97554999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       97555000   195110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54676e+03    2.42592e+04    1.66282e+04    1.49962e+03   -4.25596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35038e+03    1.42010e+05    4.71355e+05   -2.76923e+04   -3.52318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95964e+04   -2.86388e+06    5.66833e+05   -2.29705e+06    1.08477e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.07608e+02    2.53514e+01    4.19314e-06


DD  step 97559999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       97560000   195120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45543e+03    2.41227e+04    1.64203e+04    1.47166e+03   -4.18029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29973e+03    1.41095e+05    4.71399e+05   -2.76868e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95345e+04   -2.86989e+06    5.65600e+05   -2.30429e+06    1.08483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.07524e+02   -4.40791e+01    4.34118e-06


DD  step 97564999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       97565000   195130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29147e+03    2.36864e+04    1.63194e+04    1.40904e+03   -4.12771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32833e+03    1.41584e+05    4.71940e+05   -2.77185e+04   -3.52968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95884e+04   -2.87138e+06    5.64852e+05   -2.30653e+06    1.08491e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.08000e+02   -1.19945e+01    4.16826e-06


DD  step 97569999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.580
           Step           Time
       97570000   195140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51164e+03    2.40087e+04    1.64807e+04    1.46845e+03   -4.16679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33394e+03    1.41313e+05    4.72770e+05   -2.76668e+04   -3.52885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95379e+04   -2.86926e+06    5.65843e+05   -2.30341e+06    1.08497e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.07225e+02    1.01117e+00    4.04575e-06


DD  step 97574999  vol min/aver 0.673  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       97575000   195150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53922e+03    2.36783e+04    1.65236e+04    1.45752e+03   -4.29176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24598e+03    1.41453e+05    4.72903e+05   -2.77028e+04   -3.53185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94407e+04   -2.87260e+06    5.65817e+05   -2.30679e+06    1.08504e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.07765e+02   -1.20605e+01    4.31218e-06


DD  step 97579999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       97580000   195160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52921e+03    2.38339e+04    1.64646e+04    1.44107e+03   -4.13309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27801e+03    1.41683e+05    4.73628e+05   -2.77383e+04   -3.53395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96110e+04   -2.87335e+06    5.66728e+05   -2.30663e+06    1.08510e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.08296e+02   -1.64060e+01    4.15439e-06


DD  step 97584999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.581
           Step           Time
       97585000   195170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62143e+03    2.41667e+04    1.63742e+04    1.45602e+03   -4.25984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35058e+03    1.41438e+05    4.71992e+05   -2.76701e+04   -3.52750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96376e+04   -2.86839e+06    5.65130e+05   -2.30326e+06    1.08517e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.07274e+02   -2.66605e+01    4.21629e-06


DD  step 97589999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       97590000   195180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53061e+03    2.42095e+04    1.64476e+04    1.43647e+03   -4.22956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27472e+03    1.41226e+05    4.75810e+05   -2.77189e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95591e+04   -2.87100e+06    5.66391e+05   -2.30461e+06    1.08524e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.08005e+02    8.03403e+01    4.20149e-06


DD  step 97594999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       97595000   195190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66244e+03    2.43312e+04    1.64310e+04    1.42223e+03   -4.42980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30818e+03    1.41096e+05    4.74848e+05   -2.77159e+04   -3.53133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94942e+04   -2.86988e+06    5.64514e+05   -2.30537e+06    1.08531e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.07960e+02    4.99202e+01    4.32203e-06


DD  step 97599999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       97600000   195200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68035e+03    2.39441e+04    1.65304e+04    1.45274e+03   -4.10500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26687e+03    1.41343e+05    4.72840e+05   -2.76952e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95019e+04   -2.86892e+06    5.65317e+05   -2.30360e+06    1.08537e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.07651e+02   -2.21993e+01    4.10610e-06


DD  step 97604999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       97605000   195210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62507e+03    2.39681e+04    1.63059e+04    1.36169e+03   -4.19989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37653e+03    1.41823e+05    4.74411e+05   -2.77638e+04   -3.53226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94398e+04   -2.87092e+06    5.65411e+05   -2.30550e+06    1.08544e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.08679e+02    9.95500e+01    4.10939e-06


DD  step 97609999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       97610000   195220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63796e+03    2.37244e+04    1.65348e+04    1.35783e+03   -4.28604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19678e+03    1.41626e+05    4.70313e+05   -2.76780e+04   -3.52836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92972e+04   -2.87163e+06    5.64800e+05   -2.30683e+06    1.08550e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.07393e+02   -1.07393e+02    4.17696e-06


DD  step 97614999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       97615000   195230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59498e+03    2.38556e+04    1.64823e+04    1.43492e+03   -4.37348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21377e+03    1.41902e+05    4.72563e+05   -2.76884e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93936e+04   -2.87048e+06    5.65654e+05   -2.30483e+06    1.08557e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.07549e+02   -1.48144e+01    4.25384e-06


DD  step 97619999  vol min/aver 0.657  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       97620000   195240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50402e+03    2.40514e+04    1.63694e+04    1.36830e+03   -4.25088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28556e+03    1.41451e+05    4.77210e+05   -2.77340e+04   -3.53391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94411e+04   -2.87022e+06    5.63225e+05   -2.30699e+06    1.08564e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08735e+02   -2.08232e+02    8.39287e+01    4.22791e-06


DD  step 97624999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       97625000   195250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58429e+03    2.40437e+04    1.67125e+04    1.50533e+03   -4.23901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23446e+03    1.41243e+05    4.70327e+05   -2.76953e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97507e+04   -2.86951e+06    5.65380e+05   -2.30413e+06    1.08570e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.07652e+02   -9.03014e+01    4.19969e-06


DD  step 97629999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       97630000   195260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34600e+03    2.39186e+04    1.65654e+04    1.46585e+03   -4.18623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31823e+03    1.41587e+05    4.72420e+05   -2.76708e+04   -3.52945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95894e+04   -2.87010e+06    5.65522e+05   -2.30458e+06    1.08576e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.07285e+02   -2.66677e+01    4.10874e-06


DD  step 97634999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       97635000   195270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30260e+03    2.42224e+04    1.65925e+04    1.40425e+03   -4.18961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42119e+03    1.41615e+05    4.68103e+05   -2.76815e+04   -3.52356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95708e+04   -2.86820e+06    5.63979e+05   -2.30422e+06    1.08583e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.07445e+02   -7.16043e+01    4.24385e-06


DD  step 97639999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       97640000   195280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46349e+03    2.41814e+04    1.66101e+04    1.45770e+03   -4.12151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26915e+03    1.41653e+05    4.73897e+05   -2.77490e+04   -3.53154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93785e+04   -2.87050e+06    5.67745e+05   -2.30276e+06    1.08590e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11212e+02   -2.08457e+02    5.81697e+01    4.27541e-06


DD  step 97644999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       97645000   195290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19630e+03    2.37511e+04    1.64157e+04    1.35293e+03   -4.13902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44704e+03    1.41570e+05    4.72718e+05   -2.77023e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94300e+04   -2.87201e+06    5.66133e+05   -2.30587e+06    1.08596e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.07757e+02    9.47292e+00    4.23815e-06

Writing checkpoint, step 97646250 at Fri Sep 15 07:16:54 2023



DD  step 97649999  vol min/aver 0.669  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       97650000   195300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53080e+03    2.42880e+04    1.65875e+04    1.41973e+03   -4.15866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28280e+03    1.41409e+05    4.70769e+05   -2.76692e+04   -3.52766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96534e+04   -2.86954e+06    5.65305e+05   -2.30424e+06    1.08603e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.07261e+02   -8.30809e+01    4.35357e-06


DD  step 97654999  vol min/aver 0.623  load imb.: force  3.4%  pme mesh/force 0.555
           Step           Time
       97655000   195310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25975e+03    2.34825e+04    1.63480e+04    1.49351e+03   -4.18512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34103e+03    1.41759e+05    4.73193e+05   -2.77280e+04   -3.53280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94630e+04   -2.87337e+06    5.62829e+05   -2.31054e+06    1.08610e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08518e+02   -2.08142e+02   -3.38268e+01    4.16842e-06


DD  step 97659999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.575
           Step           Time
       97660000   195320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20879e+03    2.36679e+04    1.64640e+04    1.39679e+03   -4.24688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30814e+03    1.41956e+05    4.71054e+05   -2.76802e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93905e+04   -2.87399e+06    5.65747e+05   -2.30824e+06    1.08617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.07425e+02   -8.06106e+01    4.29754e-06


DD  step 97664999  vol min/aver 0.682  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       97665000   195330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45558e+03    2.37413e+04    1.65327e+04    1.54540e+03   -4.18117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32934e+03    1.42061e+05    4.71787e+05   -2.76463e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93851e+04   -2.86857e+06    5.65199e+05   -2.30337e+06    1.08623e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.06919e+02    1.61497e+01    4.16631e-06


DD  step 97669999  vol min/aver 0.634  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       97670000   195340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57738e+03    2.42815e+04    1.65458e+04    1.38782e+03   -4.27816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13932e+03    1.41098e+05    4.71308e+05   -2.77036e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95016e+04   -2.86943e+06    5.63906e+05   -2.30552e+06    1.08630e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09108e+02   -2.07776e+02   -3.92829e+01    4.29288e-06


DD  step 97674999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       97675000   195350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56062e+03    2.38297e+04    1.64885e+04    1.46312e+03   -4.10331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24993e+03    1.41539e+05    4.73324e+05   -2.77453e+04   -3.53165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92756e+04   -2.87176e+06    5.66044e+05   -2.30572e+06    1.08636e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.08401e+02    8.61082e+00    4.12966e-06


DD  step 97679999  vol min/aver 0.674  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       97680000   195360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55410e+03    2.41465e+04    1.64704e+04    1.39901e+03   -4.28411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27623e+03    1.41997e+05    4.70395e+05   -2.76505e+04   -3.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96295e+04   -2.86924e+06    5.67314e+05   -2.30193e+06    1.08643e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10976e+02   -2.06982e+02   -1.02484e+02    4.23066e-06


DD  step 97684999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       97685000   195370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60258e+03    2.39289e+04    1.64248e+04    1.41548e+03   -4.14888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23113e+03    1.41291e+05    4.74823e+05   -2.77125e+04   -3.53070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95738e+04   -2.86927e+06    5.65284e+05   -2.30398e+06    1.08650e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.07910e+02    8.13267e+01    4.21737e-06


DD  step 97689999  vol min/aver 0.643  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       97690000   195380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45929e+03    2.41303e+04    1.65566e+04    1.51056e+03   -4.22470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29931e+03    1.41228e+05    4.70692e+05   -2.77190e+04   -3.52877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92666e+04   -2.87157e+06    5.64312e+05   -2.30726e+06    1.08656e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09331e+02   -2.08007e+02   -3.75472e+01    4.10059e-06


DD  step 97694999  vol min/aver 0.706  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       97695000   195390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45472e+03    2.40845e+04    1.65020e+04    1.37650e+03   -4.14937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29129e+03    1.41416e+05    4.71963e+05   -2.77765e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95439e+04   -2.87069e+06    5.65876e+05   -2.30482e+06    1.08663e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.08870e+02    2.39472e+01    4.27043e-06


DD  step 97699999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       97700000   195400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40145e+03    2.38210e+04    1.63500e+04    1.35175e+03   -4.19428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31062e+03    1.41367e+05    4.73781e+05   -2.77369e+04   -3.53258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95350e+04   -2.87260e+06    5.65533e+05   -2.30707e+06    1.08670e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.08276e+02    4.08540e+01    4.22320e-06


DD  step 97704999  vol min/aver 0.666  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       97705000   195410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38714e+03    2.37596e+04    1.67779e+04    1.44857e+03   -4.29804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21053e+03    1.41736e+05    4.71107e+05   -2.76917e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96468e+04   -2.87074e+06    5.63243e+05   -2.30749e+06    1.08676e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08745e+02   -2.07598e+02   -4.03198e+01    4.12768e-06


DD  step 97709999  vol min/aver 0.651  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       97710000   195420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59514e+03    2.41917e+04    1.66426e+04    1.40605e+03   -4.16771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20946e+03    1.41358e+05    4.69907e+05   -2.76813e+04   -3.52450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95943e+04   -2.86744e+06    5.66281e+05   -2.30116e+06    1.08683e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.07443e+02   -6.88030e+01    4.31227e-06


DD  step 97714999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       97715000   195430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85221e+03    2.36698e+04    1.64966e+04    1.42872e+03   -4.25041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26863e+03    1.41722e+05    4.70480e+05   -2.77238e+04   -3.52563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95435e+04   -2.86814e+06    5.67836e+05   -2.30030e+06    1.08689e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11262e+02   -2.08078e+02   -6.45628e+00    4.40512e-06


DD  step 97719999  vol min/aver 0.690  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       97720000   195440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81439e+03    2.38910e+04    1.64110e+04    1.52600e+03   -4.19962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40815e+03    1.41314e+05    4.78395e+05   -2.77456e+04   -3.53850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91616e+04   -2.87353e+06    5.66263e+05   -2.30726e+06    1.08697e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.08406e+02    1.38959e+02    4.21199e-06


DD  step 97724999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       97725000   195450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42648e+03    2.40189e+04    1.64932e+04    1.41653e+03   -4.23376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30371e+03    1.41579e+05    4.75949e+05   -2.77325e+04   -3.53288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92883e+04   -2.87037e+06    5.66459e+05   -2.30391e+06    1.08703e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.08210e+02    1.30243e+02    4.28736e-06


DD  step 97729999  vol min/aver 0.653  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       97730000   195460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58368e+03    2.39133e+04    1.61867e+04    1.43080e+03   -4.05956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20430e+03    1.41794e+05    4.72571e+05   -2.77014e+04   -3.52939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95097e+04   -2.86996e+06    5.65313e+05   -2.30464e+06    1.08710e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09879e+02   -2.07743e+02   -3.82031e+01    4.16540e-06


DD  step 97734999  vol min/aver 0.632  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       97735000   195470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30821e+03    2.38833e+04    1.64396e+04    1.44916e+03   -4.25897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26145e+03    1.41329e+05    4.74595e+05   -2.77169e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94106e+04   -2.86964e+06    5.66641e+05   -2.30300e+06    1.08716e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.07976e+02    9.51026e+01    4.33510e-06


DD  step 97739999  vol min/aver 0.642  load imb.: force  3.6%  pme mesh/force 0.556
           Step           Time
       97740000   195480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52001e+03    2.36164e+04    1.65657e+04    1.42020e+03   -4.31320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.44180e+03    1.41351e+05    4.72992e+05   -2.77072e+04   -3.52925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95070e+04   -2.86985e+06    5.64480e+05   -2.30537e+06    1.08723e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.07830e+02    6.61794e+00    4.15574e-06


DD  step 97744999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       97745000   195490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43093e+03    2.41230e+04    1.62042e+04    1.42056e+03   -4.12401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28267e+03    1.41315e+05    4.74901e+05   -2.77160e+04   -3.53196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94952e+04   -2.87063e+06    5.66545e+05   -2.30408e+06    1.08729e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.07962e+02    5.49187e+01    4.09618e-06


DD  step 97749999  vol min/aver 0.645  load imb.: force  9.5%  pme mesh/force 0.588
           Step           Time
       97750000   195500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55881e+03    2.36335e+04    1.65168e+04    1.41481e+03   -4.16911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32759e+03    1.41710e+05    4.72274e+05   -2.76691e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94729e+04   -2.87123e+06    5.64553e+05   -2.30668e+06    1.08736e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.07259e+02   -4.46499e+01    4.22576e-06


DD  step 97754999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       97755000   195510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53646e+03    2.38607e+04    1.64538e+04    1.45528e+03   -4.10543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.52327e+03    1.41278e+05    4.71880e+05   -2.76648e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95220e+04   -2.86717e+06    5.65241e+05   -2.30192e+06    1.08743e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.07196e+02    3.85091e+00    4.24502e-06


DD  step 97759999  vol min/aver 0.635  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       97760000   195520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69276e+03    2.37374e+04    1.62874e+04    1.43449e+03   -4.10691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21097e+03    1.41351e+05    4.71088e+05   -2.77284e+04   -3.53225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92773e+04   -2.87501e+06    5.65151e+05   -2.30986e+06    1.08749e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.08148e+02   -3.17953e+01    4.13217e-06


DD  step 97764999  vol min/aver 0.672  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       97765000   195530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36153e+03    2.40520e+04    1.64739e+04    1.56316e+03   -4.27254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15366e+03    1.41677e+05    4.73156e+05   -2.77038e+04   -3.52965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94362e+04   -2.86975e+06    5.67547e+05   -2.30220e+06    1.08756e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.07779e+02    2.46794e+01    4.28927e-06


DD  step 97769999  vol min/aver 0.645  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       97770000   195540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63262e+03    2.42179e+04    1.66311e+04    1.36423e+03   -4.38669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28175e+03    1.41288e+05    4.73138e+05   -2.76906e+04   -3.53090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92279e+04   -2.87119e+06    5.67605e+05   -2.30359e+06    1.08763e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11136e+02   -2.07581e+02   -5.25688e+01    4.26274e-06


DD  step 97774999  vol min/aver 0.658  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       97775000   195550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55499e+03    2.38787e+04    1.64611e+04    1.42967e+03   -4.08447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32401e+03    1.41963e+05    4.73090e+05   -2.78332e+04   -3.53019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95495e+04   -2.86986e+06    5.64962e+05   -2.30490e+06    1.08770e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.09722e+02    8.71155e+01    4.08976e-06

Writing checkpoint, step 97775800 at Fri Sep 15 07:31:54 2023



DD  step 97779999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       97780000   195560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39252e+03    2.40266e+04    1.66092e+04    1.45434e+03   -4.25826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17783e+03    1.42039e+05    4.73481e+05   -2.77421e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96067e+04   -2.87300e+06    5.66069e+05   -2.30693e+06    1.08776e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.08353e+02    4.33208e+01    4.21448e-06


DD  step 97784999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       97785000   195570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37073e+03    2.38653e+04    1.66975e+04    1.50380e+03   -4.25050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23682e+03    1.42016e+05    4.71960e+05   -2.77223e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93638e+04   -2.87332e+06    5.65057e+05   -2.30827e+06    1.08783e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.08056e+02   -2.25678e+01    4.21980e-06


DD  step 97789999  vol min/aver 0.682  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       97790000   195580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52166e+03    2.40064e+04    1.66480e+04    1.53283e+03   -4.17815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18056e+03    1.41120e+05    4.70289e+05   -2.77140e+04   -3.52602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95077e+04   -2.86911e+06    5.66057e+05   -2.30305e+06    1.08790e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.07932e+02   -2.88294e+01    4.18418e-06


DD  step 97794999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       97795000   195590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73617e+03    2.39302e+04    1.65854e+04    1.40377e+03   -4.13878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10951e+03    1.41273e+05    4.75476e+05   -2.77349e+04   -3.53580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93969e+04   -2.87377e+06    5.67088e+05   -2.30668e+06    1.08797e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10852e+02   -2.08246e+02    7.07098e+00    4.13891e-06


DD  step 97799999  vol min/aver 0.669  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       97800000   195600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77811e+03    2.38180e+04    1.63796e+04    1.39203e+03   -4.20650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30577e+03    1.41487e+05    4.72974e+05   -2.76963e+04   -3.53079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92040e+04   -2.87136e+06    5.64488e+05   -2.30687e+06    1.08803e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.07667e+02   -9.17598e+00    4.10637e-06


DD  step 97804999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       97805000   195610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49400e+03    2.36133e+04    1.64446e+04    1.35149e+03   -4.13097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29132e+03    1.41227e+05    4.73664e+05   -2.77105e+04   -3.53299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94770e+04   -2.87327e+06    5.64368e+05   -2.30890e+06    1.08810e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.07880e+02    2.66523e+01    4.15880e-06


DD  step 97809999  vol min/aver 0.682  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       97810000   195620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40193e+03    2.36920e+04    1.66500e+04    1.40922e+03   -4.17830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19510e+03    1.41472e+05    4.71967e+05   -2.76977e+04   -3.52901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94647e+04   -2.87063e+06    5.64581e+05   -2.30605e+06    1.08816e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.07688e+02   -4.98994e+01    4.31211e-06


DD  step 97814999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       97815000   195630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39002e+03    2.38721e+04    1.66393e+04    1.47055e+03   -4.28841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27106e+03    1.41422e+05    4.69301e+05   -2.76744e+04   -3.52533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94271e+04   -2.86949e+06    5.65841e+05   -2.30365e+06    1.08823e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.07338e+02   -8.08304e+01    4.32271e-06


DD  step 97819999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       97820000   195640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35591e+03    2.37750e+04    1.64857e+04    1.42680e+03   -4.28078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32367e+03    1.41657e+05    4.71450e+05   -2.77239e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95786e+04   -2.87180e+06    5.66038e+05   -2.30576e+06    1.08830e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.08081e+02   -2.08956e+01    4.19899e-06


DD  step 97824999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       97825000   195650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29204e+03    2.39488e+04    1.64327e+04    1.43254e+03   -4.22257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31292e+03    1.41462e+05    4.71771e+05   -2.77153e+04   -3.52760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93728e+04   -2.86952e+06    5.66117e+05   -2.30340e+06    1.08837e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07952e+02    1.73451e+01    4.12821e-06


DD  step 97829999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       97830000   195660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59751e+03    2.39753e+04    1.64958e+04    1.42557e+03   -4.27216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19319e+03    1.40946e+05    4.70222e+05   -2.77281e+04   -3.52823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94668e+04   -2.87191e+06    5.65936e+05   -2.30597e+06    1.08844e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.08144e+02   -8.49841e+01    4.14298e-06


DD  step 97834999  vol min/aver 0.664  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       97835000   195670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51157e+03    2.38496e+04    1.65542e+04    1.40782e+03   -4.27157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21187e+03    1.40950e+05    4.72554e+05   -2.76731e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94717e+04   -2.87039e+06    5.65819e+05   -2.30457e+06    1.08850e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.07319e+02   -1.25441e+00    4.24214e-06


DD  step 97839999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       97840000   195680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44574e+03    2.39684e+04    1.65352e+04    1.36929e+03   -4.24088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21380e+03    1.40961e+05    4.72933e+05   -2.77278e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92989e+04   -2.87297e+06    5.65896e+05   -2.30708e+06    1.08857e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.08139e+02   -3.08681e+01    4.16520e-06


DD  step 97844999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       97845000   195690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43546e+03    2.42177e+04    1.65112e+04    1.36193e+03   -4.27994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36172e+03    1.40990e+05    4.71977e+05   -2.77230e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95485e+04   -2.87226e+06    5.66689e+05   -2.30557e+06    1.08864e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.08067e+02   -4.86938e+01    4.12645e-06


DD  step 97849999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       97850000   195700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59015e+03    2.42538e+04    1.65911e+04    1.54042e+03   -4.18304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33589e+03    1.41364e+05    4.69168e+05   -2.76797e+04   -3.52236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95887e+04   -2.86579e+06    5.64985e+05   -2.30081e+06    1.08871e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.07418e+02   -3.53687e+01    4.18203e-06


DD  step 97854999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       97855000   195710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49326e+03    2.39609e+04    1.62698e+04    1.38613e+03   -4.14982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24769e+03    1.40980e+05    4.73159e+05   -2.76976e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94058e+04   -2.87182e+06    5.65173e+05   -2.30664e+06    1.08877e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.07687e+02   -4.67442e+01    4.15514e-06


DD  step 97859999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       97860000   195720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31823e+03    2.43929e+04    1.64531e+04    1.51703e+03   -4.25005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16436e+03    1.40985e+05    4.69473e+05   -2.76848e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94772e+04   -2.87167e+06    5.63986e+05   -2.30768e+06    1.08884e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.07495e+02   -1.14024e+02    4.21737e-06


DD  step 97864999  vol min/aver 0.669  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       97865000   195730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53087e+03    2.35512e+04    1.63438e+04    1.42111e+03   -4.19535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21256e+03    1.41150e+05    4.76315e+05   -2.77133e+04   -3.53600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93850e+04   -2.87400e+06    5.64842e+05   -2.30916e+06    1.08890e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.07922e+02    3.48141e+01    4.12995e-06


DD  step 97869999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       97870000   195740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42372e+03    2.42667e+04    1.66295e+04    1.42117e+03   -4.34652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07098e+03    1.40989e+05    4.70787e+05   -2.77279e+04   -3.52445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96599e+04   -2.86728e+06    5.67011e+05   -2.30026e+06    1.08896e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10810e+02   -2.08140e+02   -4.00562e+00    4.34086e-06


DD  step 97874999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       97875000   195750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40209e+03    2.38160e+04    1.63421e+04    1.49442e+03   -4.21345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28352e+03    1.40944e+05    4.67993e+05   -2.77075e+04   -3.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93680e+04   -2.87133e+06    5.65742e+05   -2.30559e+06    1.08903e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.07834e+02   -6.49849e+01    4.19410e-06


DD  step 97879999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       97880000   195760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33222e+03    2.40639e+04    1.64026e+04    1.42846e+03   -4.16845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35162e+03    1.40912e+05    4.71761e+05   -2.77191e+04   -3.52889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93255e+04   -2.87120e+06    5.65626e+05   -2.30558e+06    1.08910e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.08008e+02    8.54115e+00    4.21990e-06


DD  step 97884999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       97885000   195770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42486e+03    2.42725e+04    1.65702e+04    1.36439e+03   -4.19697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19734e+03    1.41003e+05    4.74393e+05   -2.76891e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96041e+04   -2.86902e+06    5.66700e+05   -2.30232e+06    1.08917e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.07559e+02    6.25729e+01    4.26513e-06


DD  step 97889999  vol min/aver 0.669  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       97890000   195780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42553e+03    2.37766e+04    1.66572e+04    1.43501e+03   -4.15150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35017e+03    1.41561e+05    4.71568e+05   -2.76863e+04   -3.52776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95540e+04   -2.86927e+06    5.64226e+05   -2.30504e+06    1.08923e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.07516e+02   -2.61767e+01    4.08516e-06


DD  step 97894999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       97895000   195790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34324e+03    2.43171e+04    1.65124e+04    1.36834e+03   -4.18916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32013e+03    1.41472e+05    4.73004e+05   -2.77041e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92527e+04   -2.87096e+06    5.66926e+05   -2.30404e+06    1.08930e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.07784e+02    6.37885e+01    4.27372e-06


DD  step 97899999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       97900000   195800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57555e+03    2.44355e+04    1.64222e+04    1.44051e+03   -4.28307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24905e+03    1.41229e+05    4.69635e+05   -2.76805e+04   -3.52543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93142e+04   -2.86909e+06    5.65862e+05   -2.30323e+06    1.08937e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.07430e+02   -7.49586e+01    4.25997e-06


DD  step 97904999  vol min/aver 0.694  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       97905000   195810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46297e+03    2.39918e+04    1.63923e+04    1.37928e+03   -4.08862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20917e+03    1.41671e+05    4.73852e+05   -2.77277e+04   -3.52922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95160e+04   -2.86856e+06    5.66418e+05   -2.30215e+06    1.08944e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.08137e+02    6.70684e+01    4.14359e-06

Writing checkpoint, step 97905350 at Fri Sep 15 07:46:54 2023



DD  step 97909999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       97910000   195820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59113e+03    2.42394e+04    1.65100e+04    1.34395e+03   -4.23738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30024e+03    1.40997e+05    4.74123e+05   -2.77146e+04   -3.53305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94114e+04   -2.87249e+06    5.65638e+05   -2.30685e+06    1.08950e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.07941e+02    7.29233e-01    4.19394e-06


DD  step 97914999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       97915000   195830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29723e+03    2.36119e+04    1.64313e+04    1.50589e+03   -4.17013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41807e+03    1.41416e+05    4.67533e+05   -2.77342e+04   -3.52443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93829e+04   -2.87073e+06    5.64640e+05   -2.30610e+06    1.08957e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.08234e+02   -8.99547e+01    4.30207e-06


DD  step 97919999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       97920000   195840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57919e+03    2.44372e+04    1.63282e+04    1.50521e+03   -4.11814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34063e+03    1.40798e+05    4.71904e+05   -2.77181e+04   -3.52729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94772e+04   -2.86876e+06    5.63809e+05   -2.30495e+06    1.08964e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09055e+02   -2.07993e+02    2.41180e+01    4.12936e-06


DD  step 97924999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       97925000   195850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75131e+03    2.39695e+04    1.64211e+04    1.50799e+03   -4.10377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23833e+03    1.40502e+05    4.74726e+05   -2.77472e+04   -3.53158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94409e+04   -2.87087e+06    5.63727e+05   -2.30714e+06    1.08970e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09010e+02   -2.08429e+02    3.88477e+01    4.25842e-06


DD  step 97929999  vol min/aver 0.658  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       97930000   195860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56422e+03    2.38548e+04    1.65389e+04    1.40132e+03   -4.08768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15373e+03    1.40874e+05    4.73016e+05   -2.77427e+04   -3.53343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95093e+04   -2.87435e+06    5.63468e+05   -2.31088e+06    1.08977e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08868e+02   -2.08363e+02   -5.32904e+01    4.32515e-06


DD  step 97934999  vol min/aver 0.657  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       97935000   195870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64511e+03    2.41267e+04    1.66622e+04    1.37544e+03   -4.24881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12985e+03    1.41370e+05    4.70537e+05   -2.76521e+04   -3.52255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97362e+04   -2.86487e+06    5.64835e+05   -2.30004e+06    1.08983e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.07006e+02   -3.20564e+01    4.36399e-06


DD  step 97939999  vol min/aver 0.678  load imb.: force  3.8%  pme mesh/force 0.575
           Step           Time
       97940000   195880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52300e+03    2.35382e+04    1.65420e+04    1.42907e+03   -4.16879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33361e+03    1.41568e+05    4.73943e+05   -2.77417e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96866e+04   -2.87121e+06    5.65902e+05   -2.30530e+06    1.08990e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.08348e+02    3.92506e+01    4.19511e-06


DD  step 97944999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       97945000   195890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70149e+03    2.40547e+04    1.64080e+04    1.47021e+03   -4.22013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18077e+03    1.41044e+05    4.70528e+05   -2.76680e+04   -3.52148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94465e+04   -2.86453e+06    5.65341e+05   -2.29919e+06    1.08996e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.07243e+02   -3.30057e+01    4.21079e-06


DD  step 97949999  vol min/aver 0.639  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       97950000   195900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64215e+03    2.37335e+04    1.64225e+04    1.27309e+03   -4.28621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31795e+03    1.41765e+05    4.72269e+05   -2.76876e+04   -3.52663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95955e+04   -2.86759e+06    5.65403e+05   -2.30218e+06    1.09002e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.07537e+02    2.63371e+01    4.26984e-06


DD  step 97954999  vol min/aver 0.668  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       97955000   195910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44443e+03    2.40470e+04    1.66052e+04    1.38017e+03   -4.21534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28543e+03    1.41008e+05    4.70810e+05   -2.76919e+04   -3.52907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93879e+04   -2.87201e+06    5.64252e+05   -2.30775e+06    1.09010e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.07601e+02   -6.47625e+01    4.10565e-06


DD  step 97959999  vol min/aver 0.652  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       97960000   195920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59826e+03    2.41659e+04    1.66140e+04    1.41879e+03   -4.30408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29314e+03    1.41605e+05    4.69397e+05   -2.76914e+04   -3.52239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96905e+04   -2.86560e+06    5.65913e+05   -2.29969e+06    1.09016e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.07593e+02   -6.13959e+01    4.17244e-06


DD  step 97964999  vol min/aver 0.671  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       97965000   195930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20902e+03    2.39788e+04    1.64431e+04    1.38195e+03   -4.09733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39967e+03    1.40983e+05    4.72541e+05   -2.77212e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96659e+04   -2.87200e+06    5.64078e+05   -2.30792e+06    1.09022e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.08039e+02    2.30265e+01    4.16546e-06


DD  step 97969999  vol min/aver 0.666  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       97970000   195940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48458e+03    2.39255e+04    1.65568e+04    1.37834e+03   -4.16569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36119e+03    1.41043e+05    4.69692e+05   -2.76949e+04   -3.52496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96493e+04   -2.86873e+06    5.64970e+05   -2.30376e+06    1.09029e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.07646e+02   -8.02441e+01    4.12684e-06


DD  step 97974999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       97975000   195950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51239e+03    2.37836e+04    1.65717e+04    1.44666e+03   -4.27199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25091e+03    1.41988e+05    4.71027e+05   -2.76825e+04   -3.52915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95815e+04   -2.87094e+06    5.65395e+05   -2.30555e+06    1.09035e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.07460e+02   -7.88174e+01    4.17175e-06


DD  step 97979999  vol min/aver 0.636  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       97980000   195960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49491e+03    2.42538e+04    1.66256e+04    1.42884e+03   -4.14920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31486e+03    1.41823e+05    4.75286e+05   -2.77182e+04   -3.53156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95581e+04   -2.86864e+06    5.67152e+05   -2.30149e+06    1.09042e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10887e+02   -2.07996e+02    1.12932e+02    4.24197e-06


DD  step 97984999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       97985000   195970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29774e+03    2.36740e+04    1.65763e+04    1.41519e+03   -4.17923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31260e+03    1.41429e+05    4.74970e+05   -2.77774e+04   -3.53607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92870e+04   -2.87507e+06    5.64662e+05   -2.31041e+06    1.09049e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.08884e+02    9.55598e+01    4.20547e-06


DD  step 97989999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       97990000   195980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56975e+03    2.39757e+04    1.67771e+04    1.39878e+03   -4.36570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30333e+03    1.41376e+05    4.72132e+05   -2.77029e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96391e+04   -2.86760e+06    5.66351e+05   -2.30124e+06    1.09056e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.07765e+02    2.48747e+01    4.17727e-06


DD  step 97994999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       97995000   195990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38171e+03    2.42878e+04    1.64507e+04    1.34958e+03   -4.17911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21665e+03    1.40837e+05    4.74965e+05   -2.77384e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92300e+04   -2.87123e+06    5.66137e+05   -2.30509e+06    1.09062e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.08297e+02    1.76308e+01    4.21541e-06


DD  step 97999999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       98000000   196000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42653e+03    2.41680e+04    1.66574e+04    1.51124e+03   -3.99084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46641e+03    1.40731e+05    4.71774e+05   -2.77603e+04   -3.52738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93579e+04   -2.86904e+06    5.67964e+05   -2.30107e+06    1.09069e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11333e+02   -2.08626e+02    6.91670e+01    4.07920e-06


DD  step 98004999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       98005000   196010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56652e+03    2.34355e+04    1.65834e+04    1.46615e+03   -4.22510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04975e+03    1.41687e+05    4.69287e+05   -2.77034e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94898e+04   -2.87022e+06    5.65356e+05   -2.30486e+06    1.09075e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.07773e+02   -8.08341e+01    4.13768e-06


DD  step 98009999  vol min/aver 0.670  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       98010000   196020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60954e+03    2.39802e+04    1.67081e+04    1.50531e+03   -4.18843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12756e+03    1.41223e+05    4.77557e+05   -2.77320e+04   -3.53483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93560e+04   -2.87068e+06    5.66005e+05   -2.30468e+06    1.09083e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.08202e+02    1.29558e+02    4.21024e-06


DD  step 98014999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       98015000   196030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77243e+03    2.41023e+04    1.64881e+04    1.45547e+03   -4.19597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34657e+03    1.40864e+05    4.73063e+05   -2.77450e+04   -3.52891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94948e+04   -2.86926e+06    5.66915e+05   -2.30235e+06    1.09089e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.08397e+02    2.19006e+01    4.19364e-06


DD  step 98019999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       98020000   196040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27773e+03    2.35427e+04    1.65491e+04    1.41932e+03   -4.22321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36460e+03    1.41703e+05    4.73152e+05   -2.77061e+04   -3.53355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95243e+04   -2.87395e+06    5.64164e+05   -2.30979e+06    1.09096e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09249e+02   -2.07814e+02   -3.11260e+01    4.21221e-06


DD  step 98024999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       98025000   196050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49827e+03    2.43400e+04    1.66372e+04    1.50604e+03   -4.23296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23551e+03    1.41202e+05    4.67710e+05   -2.76713e+04   -3.52576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94557e+04   -2.87108e+06    5.68635e+05   -2.30245e+06    1.09103e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11700e+02   -2.07292e+02   -1.35577e+02    4.23304e-06


DD  step 98029999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       98030000   196060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34348e+03    2.40199e+04    1.65618e+04    1.38059e+03   -4.23915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26427e+03    1.41477e+05    4.73555e+05   -2.77571e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92082e+04   -2.87306e+06    5.67536e+05   -2.30552e+06    1.09109e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.08578e+02    3.17658e+01    4.26752e-06

Writing checkpoint, step 98034600 at Fri Sep 15 08:01:54 2023



DD  step 98034999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       98035000   196070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34120e+03    2.41235e+04    1.66644e+04    1.35275e+03   -4.29112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28426e+03    1.41851e+05    4.72269e+05   -2.76727e+04   -3.52580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96471e+04   -2.86623e+06    5.64403e+05   -2.30183e+06    1.09116e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.07313e+02    3.18971e+01    4.25759e-06


DD  step 98039999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       98040000   196080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50545e+03    2.41102e+04    1.62549e+04    1.42425e+03   -4.10594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20790e+03    1.41453e+05    4.74309e+05   -2.77677e+04   -3.53264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93220e+04   -2.87192e+06    5.63675e+05   -2.30825e+06    1.09123e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.08737e+02    5.83064e+01    4.12492e-06


DD  step 98044999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       98045000   196090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77301e+03    2.37683e+04    1.65635e+04    1.45598e+03   -4.31089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15660e+03    1.41498e+05    4.71803e+05   -2.76958e+04   -3.52783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93566e+04   -2.86946e+06    5.63543e+05   -2.30591e+06    1.09129e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08909e+02   -2.07660e+02   -5.34799e+01    4.31763e-06


DD  step 98049999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       98050000   196100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66073e+03    2.38554e+04    1.65099e+04    1.40621e+03   -4.18918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19272e+03    1.41214e+05    4.70547e+05   -2.76890e+04   -3.52486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92738e+04   -2.86808e+06    5.66304e+05   -2.30178e+06    1.09135e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.07558e+02   -6.96735e+01    4.26075e-06


DD  step 98054999  vol min/aver 0.672  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       98055000   196110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35278e+03    2.39814e+04    1.65537e+04    1.54163e+03   -4.26975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25285e+03    1.41708e+05    4.70428e+05   -2.77207e+04   -3.52894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93663e+04   -2.87175e+06    5.65982e+05   -2.30577e+06    1.09142e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.08033e+02   -5.72483e+01    4.25716e-06


DD  step 98059999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       98060000   196120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59461e+03    2.36984e+04    1.66526e+04    1.42788e+03   -4.28393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41680e+03    1.41241e+05    4.70832e+05   -2.77327e+04   -3.52876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93314e+04   -2.87158e+06    5.68502e+05   -2.30308e+06    1.09149e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11627e+02   -2.08212e+02   -1.11246e+01    4.29612e-06


DD  step 98064999  vol min/aver 0.681  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       98065000   196130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47968e+03    2.40985e+04    1.66357e+04    1.45805e+03   -4.24379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26773e+03    1.41432e+05    4.71956e+05   -2.76691e+04   -3.52677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96878e+04   -2.86767e+06    5.64079e+05   -2.30359e+06    1.09156e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09203e+02   -2.07260e+02   -1.35077e+01    4.21334e-06


DD  step 98069999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       98070000   196140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70864e+03    2.41383e+04    1.64983e+04    1.52303e+03   -4.21791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34733e+03    1.40605e+05    4.72094e+05   -2.76849e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94959e+04   -2.86798e+06    5.66001e+05   -2.30198e+06    1.09163e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.07496e+02   -2.35526e+01    4.30632e-06


DD  step 98074999  vol min/aver 0.661  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       98075000   196150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82070e+03    2.41116e+04    1.65729e+04    1.41888e+03   -4.27484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08107e+03    1.41079e+05    4.73535e+05   -2.77361e+04   -3.53118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93241e+04   -2.87125e+06    5.66955e+05   -2.30430e+06    1.09169e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10779e+02   -2.08263e+02   -1.01616e+01    4.09880e-06


DD  step 98079999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       98080000   196160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36566e+03    2.36745e+04    1.64478e+04    1.42402e+03   -4.14232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31491e+03    1.42150e+05    4.72507e+05   -2.77305e+04   -3.53151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93900e+04   -2.87211e+06    5.65575e+05   -2.30654e+06    1.09176e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.08179e+02   -1.57805e+01    4.24466e-06


DD  step 98084999  vol min/aver 0.685  load imb.: force  3.9%  pme mesh/force 0.558
           Step           Time
       98085000   196170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15036e+03    2.40051e+04    1.64593e+04    1.48329e+03   -4.22787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23147e+03    1.41335e+05    4.73221e+05   -2.77326e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94683e+04   -2.87388e+06    5.66350e+05   -2.30753e+06    1.09182e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.08211e+02    3.09766e+01    4.29682e-06


DD  step 98089999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.597
           Step           Time
       98090000   196180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34798e+03    2.42962e+04    1.64415e+04    1.32570e+03   -4.21587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36895e+03    1.41344e+05    4.72386e+05   -2.77463e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93841e+04   -2.87392e+06    5.65335e+05   -2.30859e+06    1.09189e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.08417e+02    2.13981e+01    4.13502e-06


DD  step 98094999  vol min/aver 0.665  load imb.: force  9.3%  pme mesh/force 0.549
           Step           Time
       98095000   196190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43392e+03    2.40731e+04    1.65362e+04    1.45059e+03   -4.15268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30059e+03    1.41272e+05    4.69201e+05   -2.76708e+04   -3.52400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93477e+04   -2.86821e+06    5.65777e+05   -2.30243e+06    1.09195e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.07285e+02   -6.81537e+01    4.33610e-06


DD  step 98099999  vol min/aver 0.667  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       98100000   196200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39969e+03    2.44976e+04    1.65227e+04    1.43900e+03   -4.28275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22623e+03    1.41547e+05    4.74144e+05   -2.77209e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93621e+04   -2.87323e+06    5.64960e+05   -2.30827e+06    1.09203e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.08035e+02    1.43910e+01    4.16811e-06


DD  step 98104999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       98105000   196210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55604e+03    2.39938e+04    1.66913e+04    1.49406e+03   -4.23326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36870e+03    1.41833e+05    4.70923e+05   -2.76906e+04   -3.52782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97346e+04   -2.86915e+06    5.62768e+05   -2.30638e+06    1.09209e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08484e+02   -2.07582e+02   -6.42914e+01    4.24709e-06


DD  step 98109999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       98110000   196220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35268e+03    2.40354e+04    1.63472e+04    1.42548e+03   -4.15338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31624e+03    1.41453e+05    4.72345e+05   -2.77360e+04   -3.52944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95875e+04   -2.87047e+06    5.66435e+05   -2.30404e+06    1.09215e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.08262e+02    2.05624e+01    4.38067e-06


DD  step 98114999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       98115000   196230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19092e+03    2.39403e+04    1.64841e+04    1.41471e+03   -4.13315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28649e+03    1.41161e+05    4.70478e+05   -2.77205e+04   -3.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96496e+04   -2.87158e+06    5.64283e+05   -2.30729e+06    1.09222e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.08029e+02   -5.98399e+01    4.29745e-06


DD  step 98119999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       98120000   196240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47759e+03    2.40677e+04    1.68206e+04    1.43412e+03   -4.32123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27505e+03    1.40937e+05    4.72260e+05   -2.77465e+04   -3.53030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93388e+04   -2.87175e+06    5.65070e+05   -2.30668e+06    1.09229e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.08419e+02    1.16135e+00    4.22108e-06


DD  step 98124999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       98125000   196250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77230e+03    2.37733e+04    1.66138e+04    1.51655e+03   -4.11477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19883e+03    1.41953e+05    4.72878e+05   -2.77552e+04   -3.53232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94260e+04   -2.87206e+06    5.68003e+05   -2.30406e+06    1.09235e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11354e+02   -2.08549e+02    1.08762e+01    4.22088e-06


DD  step 98129999  vol min/aver 0.678  load imb.: force  2.0%  pme mesh/force 0.567
           Step           Time
       98130000   196260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61918e+03    2.38738e+04    1.67015e+04    1.54100e+03   -4.11399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37052e+03    1.41196e+05    4.72678e+05   -2.77348e+04   -3.53270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93349e+04   -2.87323e+06    5.67396e+05   -2.30584e+06    1.09242e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11021e+02   -2.08244e+02    6.80328e+00    4.27560e-06


DD  step 98134999  vol min/aver 0.677  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       98135000   196270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53985e+03    2.37461e+04    1.63466e+04    1.42213e+03   -4.05946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32196e+03    1.41639e+05    4.75346e+05   -2.77084e+04   -3.53135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93378e+04   -2.86942e+06    5.66309e+05   -2.30311e+06    1.09248e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.07847e+02    1.06520e+02    4.35705e-06


DD  step 98139999  vol min/aver 0.661  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       98140000   196280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24878e+03    2.45294e+04    1.65890e+04    1.40129e+03   -4.18245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19862e+03    1.41394e+05    4.73452e+05   -2.77402e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94631e+04   -2.87019e+06    5.68645e+05   -2.30155e+06    1.09255e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11706e+02   -2.08325e+02    9.17603e+01    4.23702e-06


DD  step 98144999  vol min/aver 0.670  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       98145000   196290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49900e+03    2.35651e+04    1.64477e+04    1.29385e+03   -4.10224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20964e+03    1.41345e+05    4.70940e+05   -2.76718e+04   -3.52815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94847e+04   -2.87114e+06    5.64673e+05   -2.30646e+06    1.09262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.07300e+02   -9.10641e+01    4.18744e-06


DD  step 98149999  vol min/aver 0.656  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       98150000   196300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37286e+03    2.35451e+04    1.66709e+04    1.45359e+03   -4.09662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37700e+03    1.41407e+05    4.70777e+05   -2.77149e+04   -3.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94690e+04   -2.86837e+06    5.65984e+05   -2.30239e+06    1.09268e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.07945e+02    5.29889e+00    4.26650e-06


DD  step 98154999  vol min/aver 0.660  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       98155000   196310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37417e+03    2.36749e+04    1.65073e+04    1.42257e+03   -4.03900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22735e+03    1.41310e+05    4.73815e+05   -2.77070e+04   -3.53033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94807e+04   -2.87026e+06    5.64254e+05   -2.30601e+06    1.09275e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.07827e+02    1.84802e+01    4.35124e-06


DD  step 98159999  vol min/aver 0.655  load imb.: force  2.3%  pme mesh/force 0.577
           Step           Time
       98160000   196320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43737e+03    2.40103e+04    1.65441e+04    1.46425e+03   -4.16551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24373e+03    1.40965e+05    4.71888e+05   -2.77485e+04   -3.52999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93042e+04   -2.87205e+06    5.64358e+05   -2.30769e+06    1.09282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.08449e+02   -1.85867e+01    4.31809e-06

Writing checkpoint, step 98163850 at Fri Sep 15 08:16:54 2023



DD  step 98164999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       98165000   196330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46092e+03    2.38438e+04    1.65761e+04    1.38661e+03   -4.11574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24316e+03    1.41187e+05    4.73414e+05   -2.77341e+04   -3.52988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93812e+04   -2.87024e+06    5.64310e+05   -2.30593e+06    1.09288e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.08233e+02    4.13554e+01    4.19838e-06


DD  step 98169999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       98170000   196340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70262e+03    2.42026e+04    1.66981e+04    1.47113e+03   -4.21833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25945e+03    1.41529e+05    4.69717e+05   -2.77491e+04   -3.52339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93848e+04   -2.86639e+06    5.65288e+05   -2.30110e+06    1.09295e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.08458e+02    3.04955e+01    4.32878e-06


DD  step 98174999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       98175000   196350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65825e+03    2.38773e+04    1.65591e+04    1.38715e+03   -4.14355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20678e+03    1.41050e+05    4.70555e+05   -2.77235e+04   -3.53038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95276e+04   -2.87343e+06    5.64612e+05   -2.30882e+06    1.09302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.08074e+02   -1.07109e+02    4.12260e-06


DD  step 98179999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       98180000   196360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39237e+03    2.39477e+04    1.64461e+04    1.52277e+03   -4.07290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19662e+03    1.41247e+05    4.71941e+05   -2.77219e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93201e+04   -2.87396e+06    5.65152e+05   -2.30880e+06    1.09309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.08051e+02   -6.45505e+01    4.37974e-06


DD  step 98184999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       98185000   196370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67338e+03    2.36852e+04    1.64893e+04    1.40378e+03   -4.13258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30461e+03    1.41489e+05    4.73481e+05   -2.77180e+04   -3.52958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94559e+04   -2.86945e+06    5.65574e+05   -2.30387e+06    1.09315e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.07992e+02    6.53581e+01    4.19189e-06


DD  step 98189999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       98190000   196380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66546e+03    2.37582e+04    1.65240e+04    1.46011e+03   -4.27867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18237e+03    1.41243e+05    4.75304e+05   -2.77459e+04   -3.53335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93123e+04   -2.87193e+06    5.63425e+05   -2.30850e+06    1.09322e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08844e+02   -2.08410e+02    3.84375e+01    4.22607e-06


DD  step 98194999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       98195000   196390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46824e+03    2.41943e+04    1.63814e+04    1.36847e+03   -4.19634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23396e+03    1.41237e+05    4.74724e+05   -2.77234e+04   -3.53303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95411e+04   -2.87180e+06    5.63458e+05   -2.30834e+06    1.09329e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08863e+02   -2.08073e+02    4.14159e+01    4.21015e-06


DD  step 98199999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       98200000   196400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39164e+03    2.40182e+04    1.65113e+04    1.41736e+03   -4.31576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33340e+03    1.41883e+05    4.73315e+05   -2.77331e+04   -3.53107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93392e+04   -2.87091e+06    5.66512e+05   -2.30440e+06    1.09335e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.08218e+02    3.93597e+01    4.29959e-06


DD  step 98204999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       98205000   196410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54464e+03    2.42923e+04    1.64788e+04    1.39488e+03   -4.19850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34518e+03    1.41278e+05    4.70250e+05   -2.76775e+04   -3.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96689e+04   -2.86853e+06    5.65463e+05   -2.30307e+06    1.09342e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.07385e+02   -4.50400e+01    4.32029e-06


DD  step 98209999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       98210000   196420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65184e+03    2.40724e+04    1.64595e+04    1.42862e+03   -4.23466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28787e+03    1.41355e+05    4.71762e+05   -2.76699e+04   -3.52602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94539e+04   -2.86746e+06    5.62851e+05   -2.30460e+06    1.09349e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08529e+02   -2.07271e+02   -3.63851e+01    4.14044e-06


DD  step 98214999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       98215000   196430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47043e+03    2.35265e+04    1.65707e+04    1.33703e+03   -4.12262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36902e+03    1.41370e+05    4.73526e+05   -2.77485e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95145e+04   -2.87164e+06    5.66882e+05   -2.30476e+06    1.09355e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.08450e+02    6.60758e+01    4.29731e-06


DD  step 98219999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       98220000   196440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26123e+03    2.38596e+04    1.64657e+04    1.48970e+03   -4.23853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23611e+03    1.41221e+05    4.72717e+05   -2.76482e+04   -3.53104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95700e+04   -2.87211e+06    5.65590e+05   -2.30652e+06    1.09362e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.06946e+02   -4.87210e+01    4.29261e-06


DD  step 98224999  vol min/aver 0.669  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       98225000   196450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57966e+03    2.37273e+04    1.64667e+04    1.50538e+03   -4.18094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31730e+03    1.40967e+05    4.72401e+05   -2.76955e+04   -3.52994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93931e+04   -2.87146e+06    5.66673e+05   -2.30478e+06    1.09369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10625e+02   -2.07655e+02    6.81413e+00    4.24862e-06


DD  step 98229999  vol min/aver 0.684  load imb.: force  4.7%  pme mesh/force 0.591
           Step           Time
       98230000   196460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71699e+03    2.35496e+04    1.64717e+04    1.49519e+03   -4.16479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27479e+03    1.41103e+05    4.72371e+05   -2.77322e+04   -3.52835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94618e+04   -2.86981e+06    5.66092e+05   -2.30371e+06    1.09376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10306e+02   -2.08204e+02    3.95332e+01    4.38369e-06


DD  step 98234999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       98235000   196470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40599e+03    2.41700e+04    1.65634e+04    1.36700e+03   -4.09260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40076e+03    1.41435e+05    4.75787e+05   -2.77163e+04   -3.53078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95235e+04   -2.86794e+06    5.65745e+05   -2.30219e+06    1.09383e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.07967e+02    1.66001e+02    4.27305e-06


DD  step 98239999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       98240000   196480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32061e+03    2.39010e+04    1.63783e+04    1.37766e+03   -4.05964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37939e+03    1.41104e+05    4.72974e+05   -2.76863e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96478e+04   -2.87437e+06    5.65212e+05   -2.30916e+06    1.09389e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.07517e+02   -4.10191e+01    4.26760e-06


DD  step 98244999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       98245000   196490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52586e+03    2.36816e+04    1.65760e+04    1.41140e+03   -4.16095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23071e+03    1.41050e+05    4.74634e+05   -2.77261e+04   -3.53146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94939e+04   -2.87074e+06    5.64114e+05   -2.30663e+06    1.09396e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09222e+02   -2.08113e+02    8.03052e+01    4.31250e-06


DD  step 98249999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       98250000   196500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69293e+03    2.39538e+04    1.65361e+04    1.46016e+03   -4.27156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33593e+03    1.41096e+05    4.72711e+05   -2.76843e+04   -3.52875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94395e+04   -2.86948e+06    5.66081e+05   -2.30340e+06    1.09402e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.07487e+02   -1.48228e+01    4.15878e-06


DD  step 98254999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       98255000   196510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91839e+03    2.39090e+04    1.65199e+04    1.39297e+03   -4.11665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99592e+03    1.40821e+05    4.72493e+05   -2.77453e+04   -3.52973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95410e+04   -2.87100e+06    5.65182e+05   -2.30581e+06    1.09409e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.08401e+02   -1.02861e+02    4.21823e-06


DD  step 98259999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       98260000   196520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08680e+03    2.35202e+04    1.65613e+04    1.57593e+03   -4.23241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40468e+03    1.42064e+05    4.71567e+05   -2.77368e+04   -3.52736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93686e+04   -2.86918e+06    5.67393e+05   -2.30178e+06    1.09415e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11020e+02   -2.08274e+02    6.95551e+01    4.25050e-06


DD  step 98264999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       98265000   196530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80050e+03    2.41149e+04    1.64996e+04    1.43402e+03   -4.20348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25034e+03    1.40934e+05    4.72958e+05   -2.76816e+04   -3.52954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94435e+04   -2.86999e+06    5.65635e+05   -2.30435e+06    1.09422e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.07446e+02   -1.46850e+01    4.24685e-06


DD  step 98269999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       98270000   196540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38113e+03    2.42578e+04    1.64227e+04    1.47675e+03   -4.22622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30098e+03    1.41249e+05    4.72965e+05   -2.76714e+04   -3.53093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95937e+04   -2.87118e+06    5.64794e+05   -2.30639e+06    1.09429e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.07294e+02   -1.02599e+01    4.21219e-06


DD  step 98274999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       98275000   196550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80746e+03    2.39950e+04    1.63386e+04    1.41857e+03   -4.25089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26279e+03    1.41214e+05    4.74760e+05   -2.77478e+04   -3.53565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95224e+04   -2.87433e+06    5.67670e+05   -2.30666e+06    1.09436e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11171e+02   -2.08439e+02   -1.41794e+00    4.20641e-06


DD  step 98279999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       98280000   196560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44661e+03    2.42912e+04    1.66625e+04    1.47969e+03   -4.17849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25036e+03    1.41095e+05    4.72104e+05   -2.76870e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95354e+04   -2.87066e+06    5.66134e+05   -2.30453e+06    1.09442e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.07528e+02   -2.18440e+01    4.21218e-06


DD  step 98284999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       98285000   196570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50029e+03    2.42086e+04    1.62856e+04    1.44493e+03   -4.17252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19575e+03    1.41341e+05    4.73866e+05   -2.77378e+04   -3.53287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93305e+04   -2.87261e+06    5.66701e+05   -2.30590e+06    1.09449e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.08288e+02    4.75828e+01    4.19366e-06


DD  step 98289999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       98290000   196580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55016e+03    2.38480e+04    1.63458e+04    1.43050e+03   -4.14094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33144e+03    1.40755e+05    4.70874e+05   -2.77677e+04   -3.52928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95908e+04   -2.87246e+06    5.64762e+05   -2.30770e+06    1.09455e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.08738e+02   -2.02071e+01    4.25609e-06

Writing checkpoint, step 98293000 at Fri Sep 15 08:31:54 2023



DD  step 98294999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       98295000   196590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82865e+03    2.40712e+04    1.64663e+04    1.49391e+03   -4.21793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16948e+03    1.41296e+05    4.72397e+05   -2.77092e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95103e+04   -2.86976e+06    5.65447e+05   -2.30431e+06    1.09462e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.07860e+02   -1.55442e+01    4.20637e-06


DD  step 98299999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       98300000   196600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33654e+03    2.35498e+04    1.63481e+04    1.45779e+03   -4.23407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27431e+03    1.41334e+05    4.74804e+05   -2.77147e+04   -3.53325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96216e+04   -2.87247e+06    5.63290e+05   -2.30918e+06    1.09469e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08771e+02   -2.07942e+02    1.72185e+01    4.22945e-06


DD  step 98304999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       98305000   196610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50935e+03    2.37816e+04    1.64483e+04    1.42183e+03   -4.12337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31752e+03    1.40986e+05    4.74080e+05   -2.76417e+04   -3.53023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93105e+04   -2.87014e+06    5.66519e+05   -2.30362e+06    1.09475e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.06850e+02    3.04623e+01    4.15097e-06


DD  step 98309999  vol min/aver 0.681  load imb.: force  2.0%  pme mesh/force 0.566
           Step           Time
       98310000   196620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82500e+03    2.39714e+04    1.64536e+04    1.39248e+03   -4.04683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32609e+03    1.41239e+05    4.70452e+05   -2.77439e+04   -3.52516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95102e+04   -2.86778e+06    5.64843e+05   -2.30294e+06    1.09482e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.08381e+02   -5.42308e+01    4.31361e-06


DD  step 98314999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       98315000   196630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58446e+03    2.41220e+04    1.65534e+04    1.43156e+03   -4.28133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37338e+03    1.40827e+05    4.71667e+05   -2.76867e+04   -3.52933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95307e+04   -2.87121e+06    5.63371e+05   -2.30784e+06    1.09489e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08815e+02   -2.07523e+02    6.08948e-01    4.20215e-06


DD  step 98319999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       98320000   196640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39059e+03    2.38648e+04    1.65082e+04    1.40529e+03   -4.19354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31774e+03    1.41563e+05    4.76634e+05   -2.77208e+04   -3.53779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94288e+04   -2.87459e+06    5.64398e+05   -2.31019e+06    1.09496e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.08034e+02    6.70897e+01    4.20148e-06


DD  step 98324999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       98325000   196650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33332e+03    2.42652e+04    1.65114e+04    1.45328e+03   -4.21244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25082e+03    1.40510e+05    4.70361e+05   -2.76968e+04   -3.52362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94389e+04   -2.86741e+06    5.67920e+05   -2.29949e+06    1.09502e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11308e+02   -2.07674e+02   -5.84176e+01    4.28338e-06


DD  step 98329999  vol min/aver 0.671  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       98330000   196660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62610e+03    2.38121e+04    1.65497e+04    1.39810e+03   -4.29371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23972e+03    1.40837e+05    4.73909e+05   -2.77795e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94214e+04   -2.87007e+06    5.64244e+05   -2.30582e+06    1.09509e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.08915e+02    9.59241e+01    4.40465e-06


DD  step 98334999  vol min/aver 0.652  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       98335000   196670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36202e+03    2.38457e+04    1.64591e+04    1.44221e+03   -4.20637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24920e+03    1.41365e+05    4.69364e+05   -2.76729e+04   -3.52367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95407e+04   -2.86792e+06    5.65673e+05   -2.30225e+06    1.09515e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.07316e+02   -9.71278e+01    4.24597e-06


DD  step 98339999  vol min/aver 0.669  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       98340000   196680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58518e+03    2.37031e+04    1.64233e+04    1.39063e+03   -4.33676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40803e+03    1.41523e+05    4.71705e+05   -2.76847e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95291e+04   -2.87220e+06    5.65568e+05   -2.30663e+06    1.09522e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.07493e+02   -2.94643e+01    4.16728e-06


DD  step 98344999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       98345000   196690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76612e+03    2.37591e+04    1.66370e+04    1.52096e+03   -4.11317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24489e+03    1.40433e+05    4.74660e+05   -2.77607e+04   -3.53463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95689e+04   -2.87391e+06    5.67053e+05   -2.30686e+06    1.09528e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.08633e+02    3.27433e+01    4.19731e-06


DD  step 98349999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       98350000   196700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62246e+03    2.38007e+04    1.67450e+04    1.50965e+03   -4.31334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26136e+03    1.41012e+05    4.71551e+05   -2.77131e+04   -3.52770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95919e+04   -2.86963e+06    5.64256e+05   -2.30538e+06    1.09535e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.07918e+02   -3.60886e+00    4.21019e-06


DD  step 98354999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       98355000   196710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47083e+03    2.42911e+04    1.65243e+04    1.44637e+03   -4.29316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09645e+03    1.40566e+05    4.71170e+05   -2.76766e+04   -3.52479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96345e+04   -2.86756e+06    5.65688e+05   -2.30187e+06    1.09542e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.07372e+02   -6.67529e+01    4.32256e-06


DD  step 98359999  vol min/aver 0.690  load imb.: force  2.0%  pme mesh/force 0.570
           Step           Time
       98360000   196720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48750e+03    2.39224e+04    1.65346e+04    1.37946e+03   -4.20417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25101e+03    1.41548e+05    4.74949e+05   -2.77640e+04   -3.53477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96099e+04   -2.87306e+06    5.67431e+05   -2.30562e+06    1.09548e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11040e+02   -2.08681e+02    8.92496e+01    4.23302e-06


DD  step 98364999  vol min/aver 0.697  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       98365000   196730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65412e+03    2.40383e+04    1.65337e+04    1.39177e+03   -4.30750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20208e+03    1.40744e+05    4.71781e+05   -2.76931e+04   -3.52640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97979e+04   -2.86826e+06    5.65084e+05   -2.30317e+06    1.09555e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.07618e+02   -1.30626e+01    4.28539e-06


DD  step 98369999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       98370000   196740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48687e+03    2.38439e+04    1.63133e+04    1.45479e+03   -4.13772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35264e+03    1.41486e+05    4.71167e+05   -2.77215e+04   -3.52881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95431e+04   -2.87102e+06    5.65437e+05   -2.30558e+06    1.09562e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.08044e+02    1.98578e-01    4.33946e-06


DD  step 98374999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       98375000   196750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49709e+03    2.37027e+04    1.66132e+04    1.46262e+03   -4.23312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33886e+03    1.41308e+05    4.73209e+05   -2.77374e+04   -3.53055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97416e+04   -2.87064e+06    5.67042e+05   -2.30360e+06    1.09568e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.08284e+02    5.10946e+01    4.35349e-06


DD  step 98379999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       98380000   196760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18987e+03    2.45487e+04    1.66729e+04    1.42487e+03   -4.23742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21829e+03    1.40821e+05    4.73113e+05   -2.77327e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96918e+04   -2.86888e+06    5.66930e+05   -2.30195e+06    1.09574e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.08213e+02    7.88882e+00    4.24817e-06


DD  step 98384999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       98385000   196770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45016e+03    2.43233e+04    1.63228e+04    1.45189e+03   -4.24524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30649e+03    1.41228e+05    4.74570e+05   -2.76910e+04   -3.53026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94782e+04   -2.86906e+06    5.66947e+05   -2.30211e+06    1.09582e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.07588e+02    6.26415e+01    4.31355e-06


DD  step 98389999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       98390000   196780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26979e+03    2.38221e+04    1.63620e+04    1.37424e+03   -4.29434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31457e+03    1.41476e+05    4.71200e+05   -2.77306e+04   -3.52981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95576e+04   -2.87246e+06    5.67509e+05   -2.30495e+06    1.09587e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11083e+02   -2.08180e+02   -2.17708e+01    4.14290e-06


DD  step 98394999  vol min/aver 0.681  load imb.: force  4.6%  pme mesh/force 0.602
           Step           Time
       98395000   196790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45992e+03    2.42776e+04    1.63446e+04    1.44068e+03   -4.26852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26196e+03    1.40679e+05    4.76858e+05   -2.77649e+04   -3.53552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92701e+04   -2.87296e+06    5.65807e+05   -2.30716e+06    1.09595e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.08695e+02    9.92915e+01    4.19942e-06


DD  step 98399999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       98400000   196800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46737e+03    2.40277e+04    1.65082e+04    1.45856e+03   -4.17940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21543e+03    1.40867e+05    4.75860e+05   -2.77255e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94185e+04   -2.87156e+06    5.64156e+05   -2.30741e+06    1.09602e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.08104e+02    8.40717e+01    4.16247e-06


DD  step 98404999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       98405000   196810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37188e+03    2.36844e+04    1.65419e+04    1.46501e+03   -4.27208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19534e+03    1.41270e+05    4.70403e+05   -2.77188e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92775e+04   -2.87378e+06    5.66211e+05   -2.30757e+06    1.09607e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.08004e+02   -9.94787e+01    4.32989e-06


DD  step 98409999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       98410000   196820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55924e+03    2.40939e+04    1.64772e+04    1.43772e+03   -4.27469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23583e+03    1.40517e+05    4.73084e+05   -2.77433e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94531e+04   -2.87108e+06    5.67184e+05   -2.30390e+06    1.09614e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.08372e+02    6.37440e+00    4.19265e-06


DD  step 98414999  vol min/aver 0.713  load imb.: force  1.9%  pme mesh/force 0.566
           Step           Time
       98415000   196830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59592e+03    2.35657e+04    1.65983e+04    1.41992e+03   -4.27639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19356e+03    1.40948e+05    4.72540e+05   -2.77191e+04   -3.52986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96090e+04   -2.87139e+06    5.64635e+05   -2.30675e+06    1.09621e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.08009e+02   -2.37670e+01    4.06838e-06


DD  step 98419999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       98420000   196840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63215e+03    2.46910e+04    1.65023e+04    1.50143e+03   -4.32428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13615e+03    1.40497e+05    4.71080e+05   -2.77428e+04   -3.52599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95559e+04   -2.86846e+06    5.67972e+05   -2.30049e+06    1.09628e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11337e+02   -2.08364e+02    1.93326e+01    4.27260e-06

Writing checkpoint, step 98422350 at Fri Sep 15 08:46:54 2023



DD  step 98424999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       98425000   196850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27942e+03    2.38025e+04    1.65951e+04    1.51466e+03   -4.26082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33856e+03    1.40363e+05    4.70181e+05   -2.76825e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95473e+04   -2.87274e+06    5.64273e+05   -2.30846e+06    1.09634e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09309e+02   -2.07460e+02   -8.17029e+01    4.21101e-06


DD  step 98429999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       98430000   196860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35038e+03    2.38331e+04    1.68777e+04    1.47195e+03   -4.22322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28990e+03    1.41174e+05    4.72861e+05   -2.76248e+04   -3.52578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94506e+04   -2.86632e+06    5.66511e+05   -2.29980e+06    1.09641e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.06598e+02    1.16733e+01    4.37672e-06


DD  step 98434999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       98435000   196870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67566e+03    2.42881e+04    1.64879e+04    1.45898e+03   -4.22536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33027e+03    1.40788e+05    4.74302e+05   -2.77517e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95818e+04   -2.87121e+06    5.67395e+05   -2.30381e+06    1.09648e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11021e+02   -2.08497e+02    4.54050e+01    4.41342e-06


DD  step 98439999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       98440000   196880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45034e+03    2.38061e+04    1.65429e+04    1.41506e+03   -4.19211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26131e+03    1.40498e+05    4.74764e+05   -2.77060e+04   -3.53198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96198e+04   -2.87152e+06    5.67106e+05   -2.30441e+06    1.09654e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.07811e+02    5.66363e+01    4.18620e-06


DD  step 98444999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       98445000   196890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39155e+03    2.42575e+04    1.65831e+04    1.33732e+03   -4.26056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32811e+03    1.40812e+05    4.69875e+05   -2.77196e+04   -3.52449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96567e+04   -2.86823e+06    5.65489e+05   -2.30274e+06    1.09661e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.08017e+02   -2.27373e+01    4.18775e-06


DD  step 98449999  vol min/aver 0.661  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       98450000   196900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45883e+03    2.41983e+04    1.65346e+04    1.46411e+03   -4.21069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23068e+03    1.40547e+05    4.73507e+05   -2.77099e+04   -3.52868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94196e+04   -2.86924e+06    5.67148e+05   -2.30209e+06    1.09668e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10885e+02   -2.07870e+02    5.39760e+01    4.27851e-06


DD  step 98454999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       98455000   196910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36521e+03    2.43939e+04    1.64228e+04    1.43673e+03   -4.23824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34946e+03    1.40731e+05    4.69937e+05   -2.77025e+04   -3.52656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95018e+04   -2.87036e+06    5.65094e+05   -2.30526e+06    1.09675e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.07760e+02   -3.98239e+01    4.24693e-06


DD  step 98459999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       98460000   196920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34090e+03    2.42373e+04    1.65742e+04    1.47825e+03   -4.24251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29327e+03    1.40847e+05    4.72966e+05   -2.76936e+04   -3.53064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92915e+04   -2.87155e+06    5.66187e+05   -2.30536e+06    1.09681e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.07626e+02    4.55533e+01    4.25261e-06


DD  step 98464999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       98465000   196930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47916e+03    2.43485e+04    1.67330e+04    1.49727e+03   -4.18945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26831e+03    1.40733e+05    4.70310e+05   -2.77036e+04   -3.52674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95878e+04   -2.86967e+06    5.65345e+05   -2.30433e+06    1.09688e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.07777e+02   -7.08818e+01    4.21215e-06


DD  step 98469999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       98470000   196940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45827e+03    2.34644e+04    1.65661e+04    1.53449e+03   -4.20230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42899e+03    1.41152e+05    4.73752e+05   -2.77234e+04   -3.53054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95498e+04   -2.87056e+06    5.65906e+05   -2.30465e+06    1.09695e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.08072e+02    8.79555e+01    4.09785e-06


DD  step 98474999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       98475000   196950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70318e+03    2.38491e+04    1.64167e+04    1.47361e+03   -4.24933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26798e+03    1.40918e+05    4.73463e+05   -2.77584e+04   -3.53199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94230e+04   -2.87249e+06    5.66831e+05   -2.30566e+06    1.09702e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.08598e+02    6.65094e+00    4.17108e-06


DD  step 98479999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       98480000   196960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55460e+03    2.38875e+04    1.64788e+04    1.37550e+03   -4.16439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29678e+03    1.41060e+05    4.73798e+05   -2.77045e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94854e+04   -2.87083e+06    5.65591e+05   -2.30523e+06    1.09708e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10032e+02   -2.07790e+02    6.79018e+00    4.24346e-06


DD  step 98484999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       98485000   196970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41642e+03    2.39509e+04    1.63585e+04    1.45847e+03   -4.12793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38671e+03    1.41283e+05    4.73845e+05   -2.77065e+04   -3.53137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95883e+04   -2.87091e+06    5.64530e+05   -2.30638e+06    1.09716e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.07819e+02    7.26218e+01    4.16180e-06


DD  step 98489999  vol min/aver 0.657  load imb.: force  4.0%  pme mesh/force 0.588
           Step           Time
       98490000   196980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50299e+03    2.36102e+04    1.64454e+04    1.32632e+03   -4.15914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23243e+03    1.41104e+05    4.70691e+05   -2.76721e+04   -3.53089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94029e+04   -2.87441e+06    5.65427e+05   -2.30898e+06    1.09722e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.07304e+02   -1.14608e+02    4.20997e-06


DD  step 98494999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       98495000   196990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29647e+03    2.42438e+04    1.65697e+04    1.42108e+03   -4.19831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14489e+03    1.41149e+05    4.71995e+05   -2.76931e+04   -3.52979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94709e+04   -2.87139e+06    5.66296e+05   -2.30510e+06    1.09729e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.07619e+02   -2.60361e+01    4.24917e-06


DD  step 98499999  vol min/aver 0.649  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       98500000   197000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22060e+03    2.37695e+04    1.63707e+04    1.34746e+03   -4.21474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32141e+03    1.41524e+05    4.73699e+05   -2.77215e+04   -3.53365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91619e+04   -2.87417e+06    5.63071e+05   -2.31110e+06    1.09736e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08650e+02   -2.08045e+02    2.22453e+00    4.24025e-06


DD  step 98504999  vol min/aver 0.657  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       98505000   197010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65324e+03    2.40098e+04    1.66005e+04    1.54143e+03   -4.23720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21364e+03    1.41802e+05    4.74180e+05   -2.77118e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94745e+04   -2.86865e+06    5.66340e+05   -2.30231e+06    1.09742e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.07899e+02    4.11257e+01    4.34200e-06


DD  step 98509999  vol min/aver 0.627  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       98510000   197020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72451e+03    2.41155e+04    1.65515e+04    1.47950e+03   -4.16557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35361e+03    1.41029e+05    4.70707e+05   -2.76995e+04   -3.52433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95580e+04   -2.86668e+06    5.66058e+05   -2.30062e+06    1.09749e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.07715e+02   -1.09816e+00    4.15780e-06


DD  step 98514999  vol min/aver 0.647  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       98515000   197030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50832e+03    2.39061e+04    1.64376e+04    1.34560e+03   -4.14732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41854e+03    1.41345e+05    4.74439e+05   -2.76878e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93552e+04   -2.87053e+06    5.66898e+05   -2.30363e+06    1.09756e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.07540e+02    8.83360e+01    4.20983e-06


DD  step 98519999  vol min/aver 0.616  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       98520000   197040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65318e+03    2.41629e+04    1.62383e+04    1.34909e+03   -4.15375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22783e+03    1.41070e+05    4.69954e+05   -2.77235e+04   -3.52575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95495e+04   -2.86942e+06    5.65611e+05   -2.30381e+06    1.09762e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.08074e+02   -7.46770e+01    4.26962e-06


DD  step 98524999  vol min/aver 0.608  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       98525000   197050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62944e+03    2.37735e+04    1.65501e+04    1.33698e+03   -4.30025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29731e+03    1.41006e+05    4.69863e+05   -2.77224e+04   -3.52643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93362e+04   -2.87066e+06    5.65511e+05   -2.30515e+06    1.09769e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.08058e+02   -8.48462e+01    4.16013e-06


DD  step 98529999  vol min/aver 0.624  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       98530000   197060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37247e+03    2.40984e+04    1.64078e+04    1.48399e+03   -4.13579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30133e+03    1.40921e+05    4.74565e+05   -2.77535e+04   -3.53437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95115e+04   -2.87359e+06    5.67157e+05   -2.30644e+06    1.09775e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.08524e+02    1.04665e+02    4.20053e-06


DD  step 98534999  vol min/aver 0.625  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       98535000   197070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61321e+03    2.41545e+04    1.63202e+04    1.42890e+03   -4.32794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11725e+03    1.40954e+05    4.72193e+05   -2.76949e+04   -3.52708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96267e+04   -2.86869e+06    5.65162e+05   -2.30353e+06    1.09782e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.07646e+02   -1.03284e+00    4.16848e-06


DD  step 98539999  vol min/aver 0.631  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       98540000   197080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62603e+03    2.41163e+04    1.64250e+04    1.38050e+03   -4.19391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31206e+03    1.41247e+05    4.72008e+05   -2.77084e+04   -3.52859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94329e+04   -2.86995e+06    5.65631e+05   -2.30432e+06    1.09789e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.07848e+02    3.11322e+00    4.31023e-06


DD  step 98544999  vol min/aver 0.620  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       98545000   197090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37391e+03    2.40089e+04    1.64740e+04    1.32060e+03   -4.29951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30889e+03    1.41560e+05    4.75302e+05   -2.77461e+04   -3.53348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93553e+04   -2.87182e+06    5.64862e+05   -2.30696e+06    1.09795e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.08413e+02    1.22334e+02    4.16407e-06


DD  step 98549999  vol min/aver 0.613  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       98550000   197100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43271e+03    2.39229e+04    1.64072e+04    1.41249e+03   -4.28461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22099e+03    1.41254e+05    4.73542e+05   -2.76863e+04   -3.53138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94073e+04   -2.87175e+06    5.64893e+05   -2.30686e+06    1.09802e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.07517e+02    2.16550e+00    4.11906e-06

Writing checkpoint, step 98551600 at Fri Sep 15 09:01:54 2023



DD  step 98554999  vol min/aver 0.627  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       98555000   197110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26896e+03    2.41538e+04    1.65952e+04    1.40955e+03   -4.33972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25412e+03    1.41568e+05    4.72717e+05   -2.77054e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92289e+04   -2.87051e+06    5.65728e+05   -2.30479e+06    1.09808e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.07804e+02   -4.40366e+01    4.39490e-06


DD  step 98559999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       98560000   197120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68435e+03    2.39419e+04    1.65820e+04    1.45742e+03   -4.28966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13107e+03    1.41258e+05    4.71273e+05   -2.76904e+04   -3.52920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94732e+04   -2.87138e+06    5.64866e+05   -2.30651e+06    1.09816e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.07578e+02   -5.71601e+01    4.17227e-06


DD  step 98564999  vol min/aver 0.635  load imb.: force  3.8%  pme mesh/force 0.567
           Step           Time
       98565000   197130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35370e+03    2.42650e+04    1.63109e+04    1.46172e+03   -4.28011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37504e+03    1.40698e+05    4.74326e+05   -2.77304e+04   -3.53285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94017e+04   -2.87267e+06    5.65835e+05   -2.30683e+06    1.09822e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.08177e+02    7.94263e+01    4.29850e-06


DD  step 98569999  vol min/aver 0.614  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       98570000   197140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65929e+03    2.42286e+04    1.65490e+04    1.42948e+03   -4.28547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25855e+03    1.41710e+05    4.73092e+05   -2.77542e+04   -3.53140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93913e+04   -2.87112e+06    5.66088e+05   -2.30503e+06    1.09829e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.08535e+02    2.13361e+01    4.19709e-06


DD  step 98574999  vol min/aver 0.620  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       98575000   197150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54626e+03    2.36151e+04    1.65825e+04    1.42559e+03   -4.32241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25233e+03    1.41462e+05    4.74681e+05   -2.77298e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94875e+04   -2.87086e+06    5.64966e+05   -2.30589e+06    1.09835e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.08168e+02    4.35040e+01    4.18706e-06


DD  step 98579999  vol min/aver 0.614  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       98580000   197160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67282e+03    2.40561e+04    1.65102e+04    1.34331e+03   -4.22450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14807e+03    1.41596e+05    4.73789e+05   -2.77189e+04   -3.53229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94579e+04   -2.87166e+06    5.63972e+05   -2.30769e+06    1.09842e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09144e+02   -2.08006e+02    1.43933e+00    4.08626e-06


DD  step 98584999  vol min/aver 0.630  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       98585000   197170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27937e+03    2.38265e+04    1.67172e+04    1.54596e+03   -4.24232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34766e+03    1.41372e+05    4.75539e+05   -2.77417e+04   -3.53124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95400e+04   -2.86906e+06    5.63686e+05   -2.30537e+06    1.09849e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08987e+02   -2.08347e+02    1.56361e+02    4.18801e-06


DD  step 98589999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       98590000   197180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27781e+03    2.40215e+04    1.66406e+04    1.51051e+03   -4.27397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22210e+03    1.41660e+05    4.73474e+05   -2.77089e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94126e+04   -2.87017e+06    5.66345e+05   -2.30382e+06    1.09855e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.07856e+02    7.12985e+00    4.11791e-06


DD  step 98594999  vol min/aver 0.656  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       98595000   197190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41017e+03    2.37829e+04    1.64464e+04    1.41095e+03   -4.17385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28971e+03    1.41671e+05    4.74515e+05   -2.77283e+04   -3.53406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94505e+04   -2.87299e+06    5.65514e+05   -2.30748e+06    1.09863e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.08147e+02    7.22185e+01    4.12223e-06


DD  step 98599999  vol min/aver 0.614  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       98600000   197200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56680e+03    2.34464e+04    1.64455e+04    1.48540e+03   -4.29451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28529e+03    1.41281e+05    4.72087e+05   -2.77358e+04   -3.53274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92843e+04   -2.87488e+06    5.65286e+05   -2.30960e+06    1.09869e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.08258e+02   -6.02735e+01    4.20001e-06


DD  step 98604999  vol min/aver 0.647  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       98605000   197210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65584e+03    2.35828e+04    1.65819e+04    1.53497e+03   -4.23583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23287e+03    1.41301e+05    4.71288e+05   -2.76877e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96115e+04   -2.87118e+06    5.65094e+05   -2.30608e+06    1.09876e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.07539e+02   -6.99354e+01    4.21286e-06


DD  step 98609999  vol min/aver 0.657  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       98610000   197220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45232e+03    2.40632e+04    1.64795e+04    1.42750e+03   -4.13979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40085e+03    1.41647e+05    4.67541e+05   -2.77098e+04   -3.52481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95285e+04   -2.87012e+06    5.64363e+05   -2.30575e+06    1.09882e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.07869e+02   -7.66129e+01    4.09964e-06


DD  step 98614999  vol min/aver 0.634  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       98615000   197230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49475e+03    2.40595e+04    1.64432e+04    1.40207e+03   -4.34506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27096e+03    1.41017e+05    4.71370e+05   -2.77276e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97211e+04   -2.87199e+06    5.63910e+05   -2.30808e+06    1.09889e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09110e+02   -2.08135e+02   -2.37541e+01    4.14082e-06


DD  step 98619999  vol min/aver 0.640  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       98620000   197240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60088e+03    2.41960e+04    1.66922e+04    1.50117e+03   -4.40365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21431e+03    1.41036e+05    4.71234e+05   -2.77437e+04   -3.52670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95755e+04   -2.86880e+06    5.66153e+05   -2.30265e+06    1.09896e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.08377e+02    1.09660e+01    4.11329e-06


DD  step 98624999  vol min/aver 0.638  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       98625000   197250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33756e+03    2.41199e+04    1.66092e+04    1.42486e+03   -4.35565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33423e+03    1.41136e+05    4.73104e+05   -2.76730e+04   -3.52879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93635e+04   -2.86939e+06    5.64936e+05   -2.30445e+06    1.09902e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.07318e+02    1.66524e+01    4.16976e-06


DD  step 98629999  vol min/aver 0.642  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       98630000   197260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28806e+03    2.45722e+04    1.65802e+04    1.37062e+03   -4.20244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16370e+03    1.40888e+05    4.70849e+05   -2.77565e+04   -3.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94386e+04   -2.87121e+06    5.67730e+05   -2.30348e+06    1.09909e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11204e+02   -2.08570e+02   -3.29134e+00    4.16424e-06


DD  step 98634999  vol min/aver 0.648  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       98635000   197270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65063e+03    2.42256e+04    1.64872e+04    1.36005e+03   -4.30914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19485e+03    1.41300e+05    4.72244e+05   -2.77436e+04   -3.53014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94671e+04   -2.87126e+06    5.64289e+05   -2.30697e+06    1.09916e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.08376e+02   -2.86853e+01    4.33230e-06


DD  step 98639999  vol min/aver 0.630  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       98640000   197280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61262e+03    2.35770e+04    1.65974e+04    1.42610e+03   -4.27984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27594e+03    1.41173e+05    4.74066e+05   -2.77141e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94848e+04   -2.87169e+06    5.66421e+05   -2.30527e+06    1.09922e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.07934e+02    9.91472e+00    4.21537e-06


DD  step 98644999  vol min/aver 0.637  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       98645000   197290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33746e+03    2.42112e+04    1.66047e+04    1.42232e+03   -4.05697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39333e+03    1.40898e+05    4.70666e+05   -2.77386e+04   -3.52553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94896e+04   -2.86830e+06    5.65843e+05   -2.30246e+06    1.09929e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.08301e+02    3.89781e+01    4.28527e-06


DD  step 98649999  vol min/aver 0.637  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       98650000   197300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27247e+03    2.41013e+04    1.63931e+04    1.37008e+03   -4.22680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34004e+03    1.41116e+05    4.72159e+05   -2.76765e+04   -3.52952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94438e+04   -2.87123e+06    5.66241e+05   -2.30499e+06    1.09935e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.07371e+02   -2.84763e+01    4.36409e-06


DD  step 98654999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       98655000   197310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60463e+03    2.35471e+04    1.64730e+04    1.54503e+03   -4.19049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29719e+03    1.41434e+05    4.72969e+05   -2.76883e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93621e+04   -2.86955e+06    5.64535e+05   -2.30501e+06    1.09942e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09453e+02   -2.07546e+02    8.99361e+00    4.18077e-06


DD  step 98659999  vol min/aver 0.652  load imb.: force  2.1%  pme mesh/force 0.573
           Step           Time
       98660000   197320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43882e+03    2.38886e+04    1.65536e+04    1.37606e+03   -4.14400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18757e+03    1.41017e+05    4.74177e+05   -2.77602e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93211e+04   -2.87299e+06    5.63238e+05   -2.30975e+06    1.09950e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08742e+02   -2.08624e+02    4.26747e+00    4.30454e-06


DD  step 98664999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       98665000   197330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77265e+03    2.41590e+04    1.65136e+04    1.50255e+03   -4.21753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18801e+03    1.40772e+05    4.73698e+05   -2.77775e+04   -3.53414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93677e+04   -2.87417e+06    5.64626e+05   -2.30954e+06    1.09956e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.08885e+02   -4.17709e-01    4.04593e-06


DD  step 98669999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       98670000   197340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54931e+03    2.41507e+04    1.66878e+04    1.40134e+03   -4.35691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12264e+03    1.40944e+05    4.70238e+05   -2.77309e+04   -3.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92095e+04   -2.87058e+06    5.65688e+05   -2.30490e+06    1.09962e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.08186e+02   -2.92881e+01    4.18164e-06


DD  step 98674999  vol min/aver 0.680  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       98675000   197350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53609e+03    2.38244e+04    1.64013e+04    1.41631e+03   -4.14172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33112e+03    1.41316e+05    4.73292e+05   -2.77488e+04   -3.52996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94248e+04   -2.87030e+06    5.65140e+05   -2.30516e+06    1.09969e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.08454e+02    1.48361e+01    4.10442e-06


DD  step 98679999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       98680000   197360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57413e+03    2.42741e+04    1.65926e+04    1.41880e+03   -4.25420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26978e+03    1.40985e+05    4.73430e+05   -2.77324e+04   -3.53219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95874e+04   -2.87205e+06    5.64860e+05   -2.30719e+06    1.09976e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.08208e+02   -9.87590e+00    4.22122e-06

Writing checkpoint, step 98680950 at Fri Sep 15 09:16:54 2023



DD  step 98684999  vol min/aver 0.676  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       98685000   197370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43157e+03    2.44056e+04    1.65374e+04    1.42332e+03   -4.22901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42565e+03    1.40952e+05    4.75090e+05   -2.77466e+04   -3.53383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94978e+04   -2.87205e+06    5.65387e+05   -2.30666e+06    1.09982e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.08421e+02    5.31458e+01    4.23690e-06


DD  step 98689999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       98690000   197380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34178e+03    2.39137e+04    1.64103e+04    1.36693e+03   -4.18938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40607e+03    1.41321e+05    4.72201e+05   -2.76889e+04   -3.52856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95635e+04   -2.86992e+06    5.66378e+05   -2.30354e+06    1.09989e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10463e+02   -2.07556e+02    1.88026e+01    4.21333e-06


DD  step 98694999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       98695000   197390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54789e+03    2.40900e+04    1.65171e+04    1.46960e+03   -4.14693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14403e+03    1.40865e+05    4.72624e+05   -2.77010e+04   -3.52599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92850e+04   -2.86730e+06    5.64865e+05   -2.30243e+06    1.09995e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.07737e+02    2.75900e+00    4.17986e-06


DD  step 98699999  vol min/aver 0.685  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       98700000   197400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24206e+03    2.42064e+04    1.64957e+04    1.36090e+03   -4.20085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30825e+03    1.41547e+05    4.73060e+05   -2.77680e+04   -3.53253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93222e+04   -2.87295e+06    5.64842e+05   -2.30811e+06    1.10002e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.08742e+02    6.32140e+00    4.29111e-06


DD  step 98704999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       98705000   197410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23754e+03    2.38203e+04    1.64976e+04    1.44451e+03   -4.24961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.39647e+03    1.41198e+05    4.70115e+05   -2.76743e+04   -3.52803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92211e+04   -2.87202e+06    5.65031e+05   -2.30699e+06    1.10009e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.07338e+02   -5.74686e+01    4.13561e-06


DD  step 98709999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       98710000   197420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55154e+03    2.36188e+04    1.65754e+04    1.45588e+03   -4.11555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29852e+03    1.41283e+05    4.73441e+05   -2.76656e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95325e+04   -2.87156e+06    5.65047e+05   -2.30651e+06    1.10015e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.07208e+02   -1.84046e+01    4.22243e-06


DD  step 98714999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       98715000   197430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69019e+03    2.33792e+04    1.65489e+04    1.45406e+03   -4.19868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28440e+03    1.41487e+05    4.71736e+05   -2.77187e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91126e+04   -2.87126e+06    5.65214e+05   -2.30605e+06    1.10022e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.08003e+02   -3.94197e+01    4.19023e-06


DD  step 98719999  vol min/aver 0.674  load imb.: force  2.4%  pme mesh/force 0.579
           Step           Time
       98720000   197440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59776e+03    2.42385e+04    1.63289e+04    1.45819e+03   -4.35968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12610e+03    1.40752e+05    4.74847e+05   -2.77008e+04   -3.53215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93009e+04   -2.87157e+06    5.65530e+05   -2.30604e+06    1.10029e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.07735e+02    2.09149e+01    4.16715e-06


DD  step 98724999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       98725000   197450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47141e+03    2.42988e+04    1.66069e+04    1.37975e+03   -4.46721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24908e+03    1.41217e+05    4.74400e+05   -2.77069e+04   -3.53047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95072e+04   -2.86951e+06    5.68617e+05   -2.30089e+06    1.10035e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11690e+02   -2.07825e+02    4.98447e+01    4.19492e-06


DD  step 98729999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       98730000   197460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78554e+03    2.41282e+04    1.64379e+04    1.35506e+03   -4.18706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16515e+03    1.40864e+05    4.73226e+05   -2.77141e+04   -3.52794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93964e+04   -2.86848e+06    5.67238e+05   -2.30124e+06    1.10042e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.07934e+02   -6.54358e-01    4.30893e-06


DD  step 98734999  vol min/aver 0.685  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       98735000   197470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64801e+03    2.38732e+04    1.66706e+04    1.48573e+03   -4.28390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28977e+03    1.40976e+05    4.71430e+05   -2.76990e+04   -3.52578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93794e+04   -2.86801e+06    5.65635e+05   -2.30238e+06    1.10049e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.07707e+02    1.69346e+01    4.19505e-06


DD  step 98739999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       98740000   197480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52145e+03    2.42884e+04    1.64712e+04    1.33550e+03   -4.29809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21603e+03    1.41137e+05    4.72685e+05   -2.77464e+04   -3.53013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94475e+04   -2.87107e+06    5.64213e+05   -2.30686e+06    1.10056e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.08418e+02    1.37638e+01    4.13585e-06


DD  step 98744999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       98745000   197490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51709e+03    2.40417e+04    1.66732e+04    1.59902e+03   -4.16361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37541e+03    1.41423e+05    4.73744e+05   -2.77850e+04   -3.53100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93902e+04   -2.87018e+06    5.66206e+05   -2.30397e+06    1.10062e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.08998e+02    6.62116e+01    4.16224e-06


DD  step 98749999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.589
           Step           Time
       98750000   197500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51279e+03    2.37973e+04    1.63958e+04    1.37447e+03   -4.22518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20969e+03    1.41141e+05    4.70019e+05   -2.77153e+04   -3.52758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92566e+04   -2.87181e+06    5.64872e+05   -2.30694e+06    1.10069e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.07951e+02   -6.17247e+01    4.23783e-06


DD  step 98754999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       98755000   197510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48432e+03    2.39943e+04    1.67500e+04    1.41208e+03   -4.26224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21449e+03    1.41244e+05    4.77156e+05   -2.77234e+04   -3.53496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94269e+04   -2.87126e+06    5.66957e+05   -2.30430e+06    1.10076e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.08072e+02    7.77730e+01    4.26837e-06


DD  step 98759999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       98760000   197520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68535e+03    2.42628e+04    1.65473e+04    1.52902e+03   -4.35298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23050e+03    1.41215e+05    4.70032e+05   -2.77158e+04   -3.52828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93302e+04   -2.87151e+06    5.65778e+05   -2.30574e+06    1.10082e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.07959e+02   -7.23826e+01    3.99769e-06


DD  step 98764999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       98765000   197530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61814e+03    2.35718e+04    1.67553e+04    1.43531e+03   -4.23015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25408e+03    1.41557e+05    4.71117e+05   -2.76965e+04   -3.52858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95574e+04   -2.87064e+06    5.65869e+05   -2.30477e+06    1.10089e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.07669e+02   -3.44811e+01    4.17160e-06


DD  step 98769999  vol min/aver 0.663  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       98770000   197540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38042e+03    2.38600e+04    1.65799e+04    1.38134e+03   -4.12187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.51237e+03    1.41618e+05    4.71928e+05   -2.76930e+04   -3.52838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95077e+04   -2.86943e+06    5.65549e+05   -2.30388e+06    1.10096e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.07618e+02    4.70643e+01    4.06772e-06


DD  step 98774999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       98775000   197550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77987e+03    2.40047e+04    1.68408e+04    1.49689e+03   -4.27129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19058e+03    1.41182e+05    4.74742e+05   -2.77065e+04   -3.52991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94632e+04   -2.86819e+06    5.66927e+05   -2.30126e+06    1.10103e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.07819e+02    6.59028e+01    4.24526e-06


DD  step 98779999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       98780000   197560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37535e+03    2.37558e+04    1.65714e+04    1.53498e+03   -4.31883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25500e+03    1.41655e+05    4.72172e+05   -2.77012e+04   -3.52808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94561e+04   -2.86933e+06    5.63615e+05   -2.30571e+06    1.10109e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08948e+02   -2.07740e+02    1.87184e+01    4.28711e-06


DD  step 98784999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       98785000   197570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67433e+03    2.40682e+04    1.64790e+04    1.35887e+03   -4.40087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23093e+03    1.40777e+05    4.74051e+05   -2.76749e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93101e+04   -2.87190e+06    5.64665e+05   -2.30724e+06    1.10116e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.07347e+02    6.76834e+00    4.30981e-06


DD  step 98789999  vol min/aver 0.624  load imb.: force  6.9%  pme mesh/force 0.561
           Step           Time
       98790000   197580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59239e+03    2.42218e+04    1.63643e+04    1.46124e+03   -4.34390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18300e+03    1.40914e+05    4.71969e+05   -2.77103e+04   -3.52691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95736e+04   -2.86868e+06    5.62351e+05   -2.30633e+06    1.10123e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08255e+02   -2.07877e+02   -1.29238e+01    4.18725e-06


DD  step 98794999  vol min/aver 0.646  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       98795000   197590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40118e+03    2.39098e+04    1.64918e+04    1.44083e+03   -4.25431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36418e+03    1.41068e+05    4.75475e+05   -2.77298e+04   -3.53530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.90478e+04   -2.87409e+06    5.64781e+05   -2.30931e+06    1.10130e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.08169e+02    3.37564e+01    4.26445e-06


DD  step 98799999  vol min/aver 0.646  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       98800000   197600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37480e+03    2.36416e+04    1.66245e+04    1.53325e+03   -4.23781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15413e+03    1.41393e+05    4.72950e+05   -2.77137e+04   -3.52964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95744e+04   -2.87034e+06    5.65156e+05   -2.30519e+06    1.10136e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.07928e+02   -2.54507e+01    4.22387e-06


DD  step 98804999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       98805000   197610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64827e+03    2.43687e+04    1.64704e+04    1.43623e+03   -4.21036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34549e+03    1.41353e+05    4.73049e+05   -2.76867e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94351e+04   -2.86802e+06    5.67257e+05   -2.30076e+06    1.10143e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.07523e+02    1.52792e+01    4.19977e-06


DD  step 98809999  vol min/aver 0.668  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       98810000   197620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55305e+03    2.42320e+04    1.64867e+04    1.41471e+03   -4.25225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31409e+03    1.40778e+05    4.73860e+05   -2.77261e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93004e+04   -2.86944e+06    5.66705e+05   -2.30274e+06    1.10149e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.08114e+02    9.05326e+01    4.16314e-06

Writing checkpoint, step 98810150 at Fri Sep 15 09:31:54 2023



DD  step 98814999  vol min/aver 0.653  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       98815000   197630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43044e+03    2.43941e+04    1.64598e+04    1.47370e+03   -4.37653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11994e+03    1.41285e+05    4.70722e+05   -2.77087e+04   -3.52745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96797e+04   -2.86997e+06    5.64556e+05   -2.30542e+06    1.10156e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.07853e+02   -8.36474e+01    4.25870e-06


DD  step 98819999  vol min/aver 0.658  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       98820000   197640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47621e+03    2.37319e+04    1.66161e+04    1.37578e+03   -4.14151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25443e+03    1.41088e+05    4.75658e+05   -2.77422e+04   -3.53687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94551e+04   -2.87510e+06    5.63928e+05   -2.31117e+06    1.10163e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.08355e+02    5.88288e+01    4.25328e-06


DD  step 98824999  vol min/aver 0.650  load imb.: force  2.2%  pme mesh/force 0.571
           Step           Time
       98825000   197650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52706e+03    2.37458e+04    1.64751e+04    1.37295e+03   -4.17339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12480e+03    1.41303e+05    4.75981e+05   -2.77125e+04   -3.53590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96285e+04   -2.87362e+06    5.67279e+05   -2.30635e+06    1.10169e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10957e+02   -2.07910e+02    4.34088e+01    4.25033e-06


DD  step 98829999  vol min/aver 0.643  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       98830000   197660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14009e+03    2.43760e+04    1.66357e+04    1.37384e+03   -4.22154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27085e+03    1.41727e+05    4.68473e+05   -2.77195e+04   -3.52620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94059e+04   -2.87073e+06    5.65002e+05   -2.30573e+06    1.10176e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.08014e+02   -6.90451e+01    4.16476e-06


DD  step 98834999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       98835000   197670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74389e+03    2.37460e+04    1.65256e+04    1.34885e+03   -4.22021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15257e+03    1.41166e+05    4.76500e+05   -2.77242e+04   -3.53117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96371e+04   -2.86829e+06    5.67685e+05   -2.30061e+06    1.10183e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11180e+02   -2.08084e+02    8.38122e+01    4.14883e-06


DD  step 98839999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       98840000   197680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59239e+03    2.40002e+04    1.64510e+04    1.48435e+03   -4.24345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21457e+03    1.41394e+05    4.74876e+05   -2.77425e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95582e+04   -2.87060e+06    5.67002e+05   -2.30359e+06    1.10189e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.08359e+02   -5.85449e-01    4.20497e-06


DD  step 98844999  vol min/aver 0.629  load imb.: force  2.0%  pme mesh/force 0.572
           Step           Time
       98845000   197690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46214e+03    2.36854e+04    1.63981e+04    1.38525e+03   -4.36646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35271e+03    1.41621e+05    4.70070e+05   -2.77066e+04   -3.52817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95658e+04   -2.87171e+06    5.65909e+05   -2.30580e+06    1.10195e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.07821e+02   -3.62776e+01    4.15351e-06


DD  step 98849999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       98850000   197700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59125e+03    2.39361e+04    1.65276e+04    1.46736e+03   -4.22492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35066e+03    1.41337e+05    4.74118e+05   -2.77152e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93992e+04   -2.86922e+06    5.67326e+05   -2.30189e+06    1.10202e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10982e+02   -2.07949e+02    8.81046e+01    4.24558e-06


DD  step 98854999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       98855000   197710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50227e+03    2.33847e+04    1.65967e+04    1.43712e+03   -4.14201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27012e+03    1.41718e+05    4.76403e+05   -2.78087e+04   -3.53828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94512e+04   -2.87547e+06    5.63156e+05   -2.31231e+06    1.10210e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08697e+02   -2.09354e+02    1.24736e+02    4.19222e-06


DD  step 98859999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       98860000   197720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66140e+03    2.43431e+04    1.65521e+04    1.47025e+03   -4.35863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35420e+03    1.41419e+05    4.70563e+05   -2.77255e+04   -3.52667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96182e+04   -2.86878e+06    5.65510e+05   -2.30327e+06    1.10216e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.08105e+02    1.24429e+01    4.19813e-06


DD  step 98864999  vol min/aver 0.667  load imb.: force  1.9%  pme mesh/force 0.571
           Step           Time
       98865000   197730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.82084e+03    2.40800e+04    1.66186e+04    1.49847e+03   -4.30097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18730e+03    1.41814e+05    4.71838e+05   -2.77131e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95874e+04   -2.86787e+06    5.64715e+05   -2.30315e+06    1.10223e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.07918e+02   -2.22323e+01    4.20831e-06


DD  step 98869999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       98870000   197740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35250e+03    2.37814e+04    1.65762e+04    1.38566e+03   -4.27776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42235e+03    1.41855e+05    4.72603e+05   -2.77321e+04   -3.53035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94262e+04   -2.87096e+06    5.65666e+05   -2.30529e+06    1.10229e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.08203e+02    5.00217e+01    4.11568e-06


DD  step 98874999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       98875000   197750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31250e+03    2.38823e+04    1.64955e+04    1.45739e+03   -4.13872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34394e+03    1.40915e+05    4.72789e+05   -2.77256e+04   -3.53292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93629e+04   -2.87423e+06    5.65476e+05   -2.30875e+06    1.10236e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.08106e+02   -1.22507e+01    4.17530e-06


DD  step 98879999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       98880000   197760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45109e+03    2.39147e+04    1.65583e+04    1.37075e+03   -4.28876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25718e+03    1.41589e+05    4.76626e+05   -2.77101e+04   -3.53442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96530e+04   -2.87100e+06    5.66290e+05   -2.30471e+06    1.10242e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.07873e+02    1.02434e+02    4.28222e-06


DD  step 98884999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       98885000   197770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64500e+03    2.39944e+04    1.62803e+04    1.43993e+03   -4.29268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22874e+03    1.41268e+05    4.73483e+05   -2.77343e+04   -3.53174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97304e+04   -2.87170e+06    5.65207e+05   -2.30649e+06    1.10249e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.08236e+02    4.68956e+01    4.21678e-06


DD  step 98889999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       98890000   197780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43898e+03    2.39025e+04    1.63949e+04    1.38038e+03   -4.25513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31335e+03    1.41446e+05    4.73747e+05   -2.76628e+04   -3.53161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97580e+04   -2.87115e+06    5.64729e+05   -2.30642e+06    1.10256e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.07165e+02    2.56323e+00    4.25610e-06


DD  step 98894999  vol min/aver 0.656  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       98895000   197790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64608e+03    2.43829e+04    1.65668e+04    1.41565e+03   -4.28354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11196e+03    1.41140e+05    4.70819e+05   -2.77307e+04   -3.52542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92949e+04   -2.86806e+06    5.67487e+05   -2.30057e+06    1.10262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11071e+02   -2.08182e+02   -4.96815e+00    4.36499e-06


DD  step 98899999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       98900000   197800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50318e+03    2.36194e+04    1.64035e+04    1.39981e+03   -4.27317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19292e+03    1.41762e+05    4.74388e+05   -2.76569e+04   -3.53169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95391e+04   -2.87081e+06    5.64021e+05   -2.30679e+06    1.10270e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09171e+02   -2.07077e+02   -1.89013e+01    4.16823e-06


DD  step 98904999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       98905000   197810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36561e+03    2.37352e+04    1.63988e+04    1.37615e+03   -4.25604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33978e+03    1.42253e+05    4.72362e+05   -2.77154e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95792e+04   -2.87161e+06    5.62768e+05   -2.30884e+06    1.10276e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08484e+02   -2.07954e+02   -2.27759e+00    4.12218e-06


DD  step 98909999  vol min/aver 0.674  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       98910000   197820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61883e+03    2.36306e+04    1.65425e+04    1.34859e+03   -4.28725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33804e+03    1.41186e+05    4.75129e+05   -2.76954e+04   -3.53393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94819e+04   -2.87263e+06    5.65368e+05   -2.30727e+06    1.10282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.07654e+02    2.87254e+01    4.19858e-06


DD  step 98914999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       98915000   197830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55278e+03    2.38005e+04    1.63099e+04    1.40674e+03   -4.20720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13701e+03    1.41767e+05    4.72820e+05   -2.76979e+04   -3.53208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93654e+04   -2.87283e+06    5.63638e+05   -2.30919e+06    1.10290e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08961e+02   -2.07691e+02   -6.12832e+01    4.04580e-06


DD  step 98919999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       98920000   197840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50591e+03    2.39417e+04    1.64208e+04    1.39192e+03   -4.25329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30687e+03    1.42094e+05    4.73813e+05   -2.77812e+04   -3.53272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95367e+04   -2.87174e+06    5.67222e+05   -2.30452e+06    1.10296e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.08940e+02    6.50088e+01    4.25595e-06


DD  step 98924999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.584
           Step           Time
       98925000   197850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77535e+03    2.41214e+04    1.62903e+04    1.45808e+03   -4.26161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09088e+03    1.41873e+05    4.71676e+05   -2.77564e+04   -3.52949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94774e+04   -2.87075e+06    5.65064e+05   -2.30568e+06    1.10302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.08567e+02   -3.76582e+01    4.25951e-06


DD  step 98929999  vol min/aver 0.670  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       98930000   197860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64273e+03    2.39171e+04    1.65267e+04    1.46000e+03   -4.17501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24462e+03    1.41193e+05    4.72628e+05   -2.76496e+04   -3.53000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96180e+04   -2.87060e+06    5.65262e+05   -2.30533e+06    1.10309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.06967e+02   -3.88943e+01    4.18899e-06


DD  step 98934999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       98935000   197870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77927e+03    2.38495e+04    1.63400e+04    1.37034e+03   -4.17403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16205e+03    1.41491e+05    4.71414e+05   -2.77109e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94744e+04   -2.87170e+06    5.64429e+05   -2.30728e+06    1.10317e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.07885e+02   -4.36964e+01    4.11597e-06

Writing checkpoint, step 98939400 at Fri Sep 15 09:46:54 2023



DD  step 98939999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       98940000   197880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66347e+03    2.40007e+04    1.64464e+04    1.50326e+03   -4.29268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22694e+03    1.41726e+05    4.76773e+05   -2.77241e+04   -3.53838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92975e+04   -2.87476e+06    5.67420e+05   -2.30734e+06    1.10323e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11034e+02   -2.08084e+02    1.64005e+01    4.20438e-06


DD  step 98944999  vol min/aver 0.676  load imb.: force  1.9%  pme mesh/force 0.564
           Step           Time
       98945000   197890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72135e+03    2.36894e+04    1.64841e+04    1.33891e+03   -4.24801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21463e+03    1.42238e+05    4.69948e+05   -2.76732e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92961e+04   -2.87265e+06    5.66768e+05   -2.30588e+06    1.10329e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.07320e+02   -1.16828e+02    4.24315e-06


DD  step 98949999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       98950000   197900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49618e+03    2.39947e+04    1.65337e+04    1.50779e+03   -4.19088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11935e+03    1.42019e+05    4.70363e+05   -2.76921e+04   -3.52722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96905e+04   -2.86938e+06    5.64662e+05   -2.30471e+06    1.10337e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.07604e+02   -1.18892e+02    4.21211e-06


DD  step 98954999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       98955000   197910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38039e+03    2.37636e+04    1.65080e+04    1.44584e+03   -4.19059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29953e+03    1.41631e+05    4.72884e+05   -2.76705e+04   -3.53087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93145e+04   -2.87150e+06    5.65004e+05   -2.30650e+06    1.10343e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.07280e+02   -2.53241e+01    4.37228e-06


DD  step 98959999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       98960000   197920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68560e+03    2.39570e+04    1.64276e+04    1.42867e+03   -4.22719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20929e+03    1.41512e+05    4.74409e+05   -2.77300e+04   -3.53162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95088e+04   -2.87044e+06    5.65960e+05   -2.30448e+06    1.10350e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.08172e+02    5.85221e+01    4.05782e-06


DD  step 98964999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       98965000   197930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75401e+03    2.37984e+04    1.64402e+04    1.43374e+03   -4.31055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23112e+03    1.41289e+05    4.73793e+05   -2.77152e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96215e+04   -2.87226e+06    5.67092e+05   -2.30517e+06    1.10357e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.07950e+02   -1.61339e+00    4.20312e-06


DD  step 98969999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       98970000   197940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61988e+03    2.43902e+04    1.65310e+04    1.45208e+03   -4.15223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18695e+03    1.41418e+05    4.73608e+05   -2.77561e+04   -3.53128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93541e+04   -2.87063e+06    5.64494e+05   -2.30613e+06    1.10364e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.08563e+02    2.42128e+01    4.33223e-06


DD  step 98974999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       98975000   197950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59843e+03    2.38372e+04    1.65901e+04    1.42496e+03   -4.28298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18445e+03    1.41447e+05    4.73765e+05   -2.76810e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94939e+04   -2.86809e+06    5.62364e+05   -2.30573e+06    1.10370e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08263e+02   -2.07438e+02   -1.60230e+01    4.03287e-06


DD  step 98979999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       98980000   197960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54981e+03    2.42171e+04    1.64919e+04    1.42177e+03   -4.32217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30303e+03    1.40966e+05    4.74838e+05   -2.77207e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91806e+04   -2.86987e+06    5.66185e+05   -2.30369e+06    1.10377e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.08033e+02    9.64958e+01    4.02636e-06


DD  step 98984999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       98985000   197970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63251e+03    2.44173e+04    1.66422e+04    1.41856e+03   -4.25222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36650e+03    1.41882e+05    4.72530e+05   -2.76808e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96051e+04   -2.86795e+06    5.64048e+05   -2.30390e+06    1.10384e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09186e+02   -2.07435e+02    5.21622e+01    4.30819e-06


DD  step 98989999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       98990000   197980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40380e+03    2.34411e+04    1.64056e+04    1.38137e+03   -4.19926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36319e+03    1.41450e+05    4.71498e+05   -2.76519e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93370e+04   -2.87302e+06    5.64938e+05   -2.30808e+06    1.10390e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.07002e+02   -5.56433e+01    4.18763e-06


DD  step 98994999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       98995000   197990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60784e+03    2.42486e+04    1.66959e+04    1.50680e+03   -4.22277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17258e+03    1.41178e+05    4.72876e+05   -2.76771e+04   -3.52831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93007e+04   -2.86862e+06    5.65846e+05   -2.30278e+06    1.10397e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.07379e+02   -2.50546e+01    4.12208e-06


DD  step 98999999  vol min/aver 0.666  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       99000000   198000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50905e+03    2.39359e+04    1.64205e+04    1.38554e+03   -4.22249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34795e+03    1.41410e+05    4.69736e+05   -2.77127e+04   -3.52718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95807e+04   -2.87079e+06    5.66760e+05   -2.30403e+06    1.10403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10672e+02   -2.07912e+02   -4.96779e+01    4.22578e-06


DD  step 99004999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       99005000   198010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53632e+03    2.43776e+04    1.66447e+04    1.51472e+03   -4.28164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20026e+03    1.41506e+05    4.70868e+05   -2.76810e+04   -3.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95751e+04   -2.86573e+06    5.66040e+05   -2.29969e+06    1.10410e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.07438e+02    3.00824e+00    4.40653e-06


DD  step 99009999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       99010000   198020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52813e+03    2.38064e+04    1.65155e+04    1.38213e+03   -4.26584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25341e+03    1.41446e+05    4.71943e+05   -2.76602e+04   -3.52914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96794e+04   -2.87051e+06    5.66505e+05   -2.30401e+06    1.10417e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.07126e+02   -5.26584e+01    4.38474e-06


DD  step 99014999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       99015000   198030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34942e+03    2.37049e+04    1.64610e+04    1.38750e+03   -4.29971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34323e+03    1.41736e+05    4.72264e+05   -2.77100e+04   -3.53176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94131e+04   -2.87311e+06    5.64095e+05   -2.30902e+06    1.10423e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09212e+02   -2.07871e+02   -6.91051e+00    4.22416e-06


DD  step 99019999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       99020000   198040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70432e+03    2.42504e+04    1.64794e+04    1.42088e+03   -4.31002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11612e+03    1.41524e+05    4.68201e+05   -2.77091e+04   -3.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95579e+04   -2.86875e+06    5.65035e+05   -2.30372e+06    1.10430e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.07858e+02   -8.32510e+01    4.30094e-06


DD  step 99024999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       99025000   198050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28034e+03    2.44881e+04    1.64898e+04    1.39336e+03   -4.12781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07290e+03    1.41441e+05    4.70877e+05   -2.77485e+04   -3.52827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92666e+04   -2.87084e+06    5.65385e+05   -2.30545e+06    1.10437e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.08449e+02   -5.19875e+01    4.33142e-06


DD  step 99029999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       99030000   198060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72851e+03    2.37359e+04    1.65055e+04    1.40934e+03   -4.32311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18270e+03    1.41225e+05    4.69694e+05   -2.77516e+04   -3.52787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95095e+04   -2.87196e+06    5.67641e+05   -2.30432e+06    1.10443e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11155e+02   -2.08495e+02   -1.06652e+02    4.22101e-06


DD  step 99034999  vol min/aver 0.646  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       99035000   198070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40762e+03    2.37588e+04    1.65636e+04    1.37704e+03   -4.34054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30218e+03    1.41212e+05    4.73619e+05   -2.77219e+04   -3.53286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97487e+04   -2.87293e+06    5.66230e+05   -2.30670e+06    1.10450e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.08051e+02    1.32096e+01    4.24119e-06


DD  step 99039999  vol min/aver 0.651  load imb.: force  2.0%  pme mesh/force 0.562
           Step           Time
       99040000   198080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39226e+03    2.39309e+04    1.64126e+04    1.37861e+03   -4.36668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25765e+03    1.41276e+05    4.72929e+05   -2.76820e+04   -3.52980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96185e+04   -2.87065e+06    5.65307e+05   -2.30535e+06    1.10456e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.07452e+02    6.62820e+00    4.21815e-06


DD  step 99044999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       99045000   198090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67795e+03    2.36169e+04    1.64310e+04    1.45600e+03   -4.31528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21255e+03    1.41571e+05    4.74325e+05   -2.77382e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95305e+04   -2.87251e+06    5.66392e+05   -2.30612e+06    1.10463e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.08294e+02    1.93897e+01    4.10155e-06


DD  step 99049999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       99050000   198100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46320e+03    2.44313e+04    1.66863e+04    1.40404e+03   -4.24789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19044e+03    1.41482e+05    4.73315e+05   -2.77178e+04   -3.53094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94207e+04   -2.87052e+06    5.65383e+05   -2.30513e+06    1.10471e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.07989e+02    6.75157e+01    4.28713e-06


DD  step 99054999  vol min/aver 0.671  load imb.: force  2.2%  pme mesh/force 0.576
           Step           Time
       99055000   198110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61914e+03    2.37547e+04    1.66015e+04    1.35391e+03   -4.19973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40231e+03    1.41685e+05    4.69476e+05   -2.77020e+04   -3.52641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94426e+04   -2.86998e+06    5.67057e+05   -2.30292e+06    1.10476e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.07752e+02   -5.57578e+01    4.29090e-06


DD  step 99059999  vol min/aver 0.640  load imb.: force  2.3%  pme mesh/force 0.585
           Step           Time
       99060000   198120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53154e+03    2.39134e+04    1.65317e+04    1.41218e+03   -4.23160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18718e+03    1.40750e+05    4.71311e+05   -2.77434e+04   -3.52756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95714e+04   -2.87032e+06    5.66340e+05   -2.30398e+06    1.10483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.08373e+02   -2.22549e+01    4.19808e-06


DD  step 99064999  vol min/aver 0.642  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       99065000   198130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76059e+03    2.39487e+04    1.65529e+04    1.45672e+03   -4.21666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24879e+03    1.41102e+05    4.70173e+05   -2.76963e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94432e+04   -2.86972e+06    5.68196e+05   -2.30153e+06    1.10490e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11460e+02   -2.07667e+02   -1.00744e+02    4.11869e-06

Writing checkpoint, step 99068600 at Fri Sep 15 10:01:54 2023



DD  step 99069999  vol min/aver 0.655  load imb.: force  1.6%  pme mesh/force 0.571
           Step           Time
       99070000   198140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34908e+03    2.41126e+04    1.64205e+04    1.35155e+03   -4.29988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31629e+03    1.41025e+05    4.71575e+05   -2.76931e+04   -3.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93980e+04   -2.86832e+06    5.66165e+05   -2.30216e+06    1.10496e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.07618e+02    6.22487e+01    4.15699e-06


DD  step 99074999  vol min/aver 0.636  load imb.: force  1.9%  pme mesh/force 0.565
           Step           Time
       99075000   198150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29150e+03    2.42225e+04    1.65581e+04    1.45886e+03   -4.27009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.45626e+03    1.41238e+05    4.74197e+05   -2.77269e+04   -3.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95386e+04   -2.86851e+06    5.66373e+05   -2.30214e+06    1.10503e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.08126e+02    1.31387e+02    4.20084e-06


DD  step 99079999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       99080000   198160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.75490e+03    2.36466e+04    1.63473e+04    1.50619e+03   -4.28411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30201e+03    1.41347e+05    4.71533e+05   -2.77113e+04   -3.52909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91373e+04   -2.87151e+06    5.65026e+05   -2.30649e+06    1.10510e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.07892e+02   -2.49635e+01    4.24120e-06


DD  step 99084999  vol min/aver 0.652  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       99085000   198170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29395e+03    2.39552e+04    1.67219e+04    1.42204e+03   -4.36277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25725e+03    1.41284e+05    4.71618e+05   -2.76882e+04   -3.52871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94934e+04   -2.87071e+06    5.63573e+05   -2.30714e+06    1.10516e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08926e+02   -2.07546e+02   -5.04473e+01    4.17328e-06


DD  step 99089999  vol min/aver 0.634  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
       99090000   198180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37969e+03    2.37996e+04    1.65312e+04    1.41094e+03   -4.24117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30881e+03    1.40889e+05    4.71317e+05   -2.77634e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96470e+04   -2.87282e+06    5.65026e+05   -2.30779e+06    1.10523e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.08673e+02    4.60725e+00    4.13152e-06


DD  step 99094999  vol min/aver 0.645  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       99095000   198190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28230e+03    2.38299e+04    1.65966e+04    1.31363e+03   -4.27335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10159e+03    1.40790e+05    4.72864e+05   -2.77458e+04   -3.53214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92766e+04   -2.87411e+06    5.64239e+05   -2.30987e+06    1.10530e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09290e+02   -2.08410e+02   -3.23587e+01    4.25548e-06


DD  step 99099999  vol min/aver 0.653  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       99100000   198200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34276e+03    2.38451e+04    1.65773e+04    1.54771e+03   -4.31713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28898e+03    1.41438e+05    4.74659e+05   -2.77640e+04   -3.53345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94674e+04   -2.87236e+06    5.64742e+05   -2.30762e+06    1.10537e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.08682e+02    7.10490e+01    4.19700e-06


DD  step 99104999  vol min/aver 0.633  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       99105000   198210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.73018e+03    2.40517e+04    1.66297e+04    1.43985e+03   -4.37754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08135e+03    1.40744e+05    4.70600e+05   -2.76597e+04   -3.52534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93940e+04   -2.86870e+06    5.65189e+05   -2.30352e+06    1.10543e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.07118e+02   -6.10575e+01    4.32088e-06


DD  step 99109999  vol min/aver 0.635  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       99110000   198220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35067e+03    2.37213e+04    1.65077e+04    1.51305e+03   -4.22989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30713e+03    1.41366e+05    4.72213e+05   -2.77010e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94698e+04   -2.87036e+06    5.64692e+05   -2.30567e+06    1.10549e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.07737e+02   -9.48190e+00    4.22465e-06


DD  step 99114999  vol min/aver 0.651  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       99115000   198230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43737e+03    2.41473e+04    1.66041e+04    1.41829e+03   -4.32347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31427e+03    1.41873e+05    4.74090e+05   -2.77338e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96735e+04   -2.86891e+06    5.66085e+05   -2.30282e+06    1.10556e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.08228e+02    7.04563e+01    4.20692e-06


DD  step 99119999  vol min/aver 0.656  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       99120000   198240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66275e+03    2.41552e+04    1.64645e+04    1.38501e+03   -4.20010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08254e+03    1.41306e+05    4.72483e+05   -2.77639e+04   -3.53066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96204e+04   -2.87147e+06    5.64602e+05   -2.30686e+06    1.10563e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09490e+02   -2.08680e+02    2.00518e+01    4.14002e-06


DD  step 99124999  vol min/aver 0.631  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       99125000   198250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60484e+03    2.37777e+04    1.65113e+04    1.38096e+03   -4.14652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26169e+03    1.40992e+05    4.73434e+05   -2.77457e+04   -3.53367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94032e+04   -2.87420e+06    5.65512e+05   -2.30869e+06    1.10569e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.08407e+02   -2.28577e+01    4.18701e-06


DD  step 99129999  vol min/aver 0.638  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       99130000   198260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43299e+03    2.36185e+04    1.66716e+04    1.51004e+03   -4.29656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27265e+03    1.41988e+05    4.75799e+05   -2.77177e+04   -3.53237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97314e+04   -2.86936e+06    5.64997e+05   -2.30437e+06    1.10576e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.07987e+02    8.63770e+01    4.29533e-06


DD  step 99134999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       99135000   198270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61239e+03    2.41697e+04    1.63675e+04    1.36116e+03   -4.22504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25608e+03    1.41814e+05    4.71798e+05   -2.77624e+04   -3.53213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95116e+04   -2.87322e+06    5.66873e+05   -2.30635e+06    1.10583e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.08658e+02    1.43599e+01    4.16143e-06


DD  step 99139999  vol min/aver 0.650  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       99140000   198280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43445e+03    2.39873e+04    1.65942e+04    1.47921e+03   -4.26693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20546e+03    1.41370e+05    4.69293e+05   -2.77064e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96953e+04   -2.86982e+06    5.64578e+05   -2.30524e+06    1.10590e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.07819e+02   -7.44810e+01    4.23559e-06


DD  step 99144999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       99145000   198290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69825e+03    2.43376e+04    1.64456e+04    1.34360e+03   -4.22050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13669e+03    1.41069e+05    4.71844e+05   -2.77825e+04   -3.52841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94126e+04   -2.87013e+06    5.65592e+05   -2.30454e+06    1.10597e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10032e+02   -2.08961e+02   -2.15449e+01    4.23996e-06


DD  step 99149999  vol min/aver 0.643  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       99150000   198300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99150e+03    2.44652e+04    1.64985e+04    1.50925e+03   -4.22579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08790e+03    1.41044e+05    4.75414e+05   -2.76947e+04   -3.53105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96297e+04   -2.86833e+06    5.67888e+05   -2.30044e+06    1.10604e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11291e+02   -2.07642e+02    9.41495e+01    4.30280e-06


DD  step 99154999  vol min/aver 0.651  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       99155000   198310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54805e+03    2.38907e+04    1.65693e+04    1.43074e+03   -4.13842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28715e+03    1.40965e+05    4.69302e+05   -2.76561e+04   -3.52348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93862e+04   -2.86789e+06    5.65440e+05   -2.30245e+06    1.10610e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.07065e+02   -5.92005e+01    4.30895e-06


DD  step 99159999  vol min/aver 0.657  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       99160000   198320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98262e+03    2.40678e+04    1.66244e+04    1.41379e+03   -4.20903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.46150e+03    1.41447e+05    4.73249e+05   -2.76930e+04   -3.52970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94564e+04   -2.86990e+06    5.67100e+05   -2.30280e+06    1.10617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10859e+02   -2.07617e+02    8.04669e+01    4.25763e-06


DD  step 99164999  vol min/aver 0.624  load imb.: force  3.5%  pme mesh/force 0.562
           Step           Time
       99165000   198330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59926e+03    2.43311e+04    1.63911e+04    1.36228e+03   -4.16023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32584e+03    1.41501e+05    4.71939e+05   -2.77079e+04   -3.52966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93017e+04   -2.87077e+06    5.66087e+05   -2.30469e+06    1.10624e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.07841e+02   -9.68039e+00    4.11251e-06


DD  step 99169999  vol min/aver 0.644  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       99170000   198340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28986e+03    2.39839e+04    1.65941e+04    1.44616e+03   -4.14163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14730e+03    1.41439e+05    4.70906e+05   -2.77623e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93803e+04   -2.87192e+06    5.65322e+05   -2.30660e+06    1.10630e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.08657e+02   -1.38088e+01    4.23238e-06


DD  step 99174999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       99175000   198350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24156e+03    2.37309e+04    1.66190e+04    1.48939e+03   -4.24155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23158e+03    1.41461e+05    4.72182e+05   -2.77437e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94562e+04   -2.87140e+06    5.63176e+05   -2.30822e+06    1.10637e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08708e+02   -2.08378e+02    2.61891e+00    4.27406e-06


DD  step 99179999  vol min/aver 0.634  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       99180000   198360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51265e+03    2.34804e+04    1.66243e+04    1.45268e+03   -4.12124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33768e+03    1.41406e+05    4.73588e+05   -2.77798e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93298e+04   -2.87158e+06    5.67843e+05   -2.30374e+06    1.10643e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11266e+02   -2.08920e+02    8.02938e+01    4.33140e-06


DD  step 99184999  vol min/aver 0.650  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       99185000   198370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50503e+03    2.41665e+04    1.64762e+04    1.35362e+03   -4.31856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26375e+03    1.41143e+05    4.71476e+05   -2.76968e+04   -3.52555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94894e+04   -2.86769e+06    5.64064e+05   -2.30363e+06    1.10650e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.07674e+02    1.69093e+01    4.22928e-06


DD  step 99189999  vol min/aver 0.653  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       99190000   198380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41790e+03    2.33782e+04    1.68318e+04    1.42535e+03   -4.27988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21223e+03    1.41476e+05    4.74814e+05   -2.77242e+04   -3.53261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95415e+04   -2.87152e+06    5.62666e+05   -2.30885e+06    1.10656e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08428e+02   -2.08085e+02    4.76655e+01    4.17997e-06


DD  step 99194999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       99195000   198390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39023e+03    2.40557e+04    1.65994e+04    1.37295e+03   -4.14481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30230e+03    1.41362e+05    4.71811e+05   -2.77081e+04   -3.52992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92494e+04   -2.87163e+06    5.66381e+05   -2.30525e+06    1.10663e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.07844e+02   -3.80775e+01    4.28440e-06

Writing checkpoint, step 99197800 at Fri Sep 15 10:16:54 2023



DD  step 99199999  vol min/aver 0.659  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       99200000   198400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21743e+03    2.39001e+04    1.64471e+04    1.38564e+03   -4.29231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34235e+03    1.41796e+05    4.73300e+05   -2.77385e+04   -3.53328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96784e+04   -2.87324e+06    5.64588e+05   -2.30865e+06    1.10670e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.08300e+02    6.82796e+01    4.28800e-06


DD  step 99204999  vol min/aver 0.659  load imb.: force  4.8%  pme mesh/force 0.567
           Step           Time
       99205000   198410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38576e+03    2.36870e+04    1.66652e+04    1.50922e+03   -4.17103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23613e+03    1.41333e+05    4.72697e+05   -2.77595e+04   -3.53056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93366e+04   -2.87164e+06    5.63868e+05   -2.30777e+06    1.10677e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.08615e+02    2.24782e+01    4.19874e-06


DD  step 99209999  vol min/aver 0.661  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       99210000   198420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42679e+03    2.38398e+04    1.67741e+04    1.58866e+03   -4.25697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12819e+03    1.41527e+05    4.71706e+05   -2.77458e+04   -3.52801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92695e+04   -2.86976e+06    5.64507e+05   -2.30525e+06    1.10683e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.08409e+02   -5.78197e+01    4.20539e-06


DD  step 99214999  vol min/aver 0.644  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       99215000   198430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41219e+03    2.38158e+04    1.65623e+04    1.46335e+03   -4.22899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24086e+03    1.41242e+05    4.73683e+05   -2.76921e+04   -3.53351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93613e+04   -2.87365e+06    5.64898e+05   -2.30875e+06    1.10690e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.07605e+02   -2.83260e+01    4.21706e-06


DD  step 99219999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       99220000   198440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65639e+03    2.38341e+04    1.65295e+04    1.55599e+03   -4.19797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19506e+03    1.41236e+05    4.71789e+05   -2.76964e+04   -3.52713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93175e+04   -2.86891e+06    5.63005e+05   -2.30590e+06    1.10697e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08614e+02   -2.07668e+02   -3.56789e+01    4.24483e-06


DD  step 99224999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       99225000   198450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57458e+03    2.44200e+04    1.65655e+04    1.46618e+03   -4.28032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27268e+03    1.41623e+05    4.71725e+05   -2.77094e+04   -3.52701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94577e+04   -2.86790e+06    5.68780e+05   -2.29912e+06    1.10703e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11780e+02   -2.07863e+02    7.03247e+00    4.24120e-06


DD  step 99229999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       99230000   198460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67134e+03    2.42340e+04    1.64553e+04    1.42718e+03   -4.25642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25028e+03    1.41357e+05    4.69656e+05   -2.76944e+04   -3.52575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95156e+04   -2.86914e+06    5.65298e+05   -2.30384e+06    1.10710e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.07638e+02   -6.22660e+01    4.20887e-06


DD  step 99234999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       99235000   198470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34321e+03    2.42198e+04    1.64882e+04    1.48381e+03   -4.30751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21137e+03    1.41472e+05    4.73564e+05   -2.77572e+04   -3.53371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93765e+04   -2.87361e+06    5.66224e+05   -2.30739e+06    1.10716e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.08580e+02    4.08148e+01    4.29109e-06


DD  step 99239999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       99240000   198480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47794e+03    2.37800e+04    1.65835e+04    1.41901e+03   -4.19800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14412e+03    1.41628e+05    4.71136e+05   -2.76693e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96867e+04   -2.86786e+06    5.66459e+05   -2.30140e+06    1.10723e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.07263e+02   -2.38634e+01    4.36661e-06


DD  step 99244999  vol min/aver 0.674  load imb.: force  4.0%  pme mesh/force 0.584
           Step           Time
       99245000   198490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41336e+03    2.42236e+04    1.65242e+04    1.41677e+03   -4.22961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25350e+03    1.41368e+05    4.73874e+05   -2.77181e+04   -3.53191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95239e+04   -2.87126e+06    5.65490e+05   -2.30577e+06    1.10730e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.07994e+02    3.38171e+01    4.15860e-06


DD  step 99249999  vol min/aver 0.668  load imb.: force  3.9%  pme mesh/force 0.580
           Step           Time
       99250000   198500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13388e+03    2.40457e+04    1.66522e+04    1.46250e+03   -4.25867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28841e+03    1.41629e+05    4.71157e+05   -2.76657e+04   -3.52993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92414e+04   -2.87225e+06    5.65520e+05   -2.30673e+06    1.10737e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.07208e+02   -6.97428e+01    4.21360e-06


DD  step 99254999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       99255000   198510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48018e+03    2.42723e+04    1.63439e+04    1.40803e+03   -4.17752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32287e+03    1.41061e+05    4.72573e+05   -2.77002e+04   -3.52911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94867e+04   -2.87004e+06    5.65853e+05   -2.30419e+06    1.10743e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.07725e+02    7.60945e+00    4.20798e-06


DD  step 99259999  vol min/aver 0.680  load imb.: force  4.1%  pme mesh/force 0.589
           Step           Time
       99260000   198520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30983e+03    2.41736e+04    1.64442e+04    1.46381e+03   -4.24053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24397e+03    1.41362e+05    4.74819e+05   -2.76787e+04   -3.53108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93661e+04   -2.86982e+06    5.64439e+05   -2.30538e+06    1.10749e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.07403e+02    8.56533e+01    4.30905e-06


DD  step 99264999  vol min/aver 0.691  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       99265000   198530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31439e+03    2.38319e+04    1.63665e+04    1.52074e+03   -4.05296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33191e+03    1.42046e+05    4.73989e+05   -2.77431e+04   -3.53203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93263e+04   -2.87110e+06    5.66204e+05   -2.30490e+06    1.10756e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.08369e+02    2.86008e+01    4.28633e-06


DD  step 99269999  vol min/aver 0.672  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       99270000   198540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24070e+03    2.38947e+04    1.66559e+04    1.40364e+03   -4.24240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32675e+03    1.41628e+05    4.75525e+05   -2.76647e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94436e+04   -2.87108e+06    5.64213e+05   -2.30687e+06    1.10763e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.07194e+02    7.67293e+01    4.32403e-06


DD  step 99274999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       99275000   198550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31963e+03    2.39882e+04    1.65245e+04    1.47156e+03   -4.24582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20590e+03    1.41107e+05    4.76288e+05   -2.76862e+04   -3.53304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96518e+04   -2.87041e+06    5.65235e+05   -2.30518e+06    1.10769e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.07515e+02    1.03837e+02    4.27141e-06


DD  step 99279999  vol min/aver 0.678  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       99280000   198560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62796e+03    2.40148e+04    1.65654e+04    1.46620e+03   -4.20816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11035e+03    1.41246e+05    4.71500e+05   -2.76741e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97530e+04   -2.87026e+06    5.65930e+05   -2.30433e+06    1.10776e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.07334e+02   -9.89501e+01    4.25013e-06


DD  step 99284999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       99285000   198570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37291e+03    2.41556e+04    1.65425e+04    1.38175e+03   -4.19812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18478e+03    1.40830e+05    4.71056e+05   -2.77328e+04   -3.52904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92938e+04   -2.87215e+06    5.64988e+05   -2.30717e+06    1.10782e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.08214e+02    8.43500e+00    4.20851e-06


DD  step 99289999  vol min/aver 0.707  load imb.: force  4.0%  pme mesh/force 0.581
           Step           Time
       99290000   198580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70833e+03    2.39451e+04    1.62845e+04    1.36942e+03   -4.22314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21777e+03    1.41084e+05    4.74532e+05   -2.77137e+04   -3.53416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95725e+04   -2.87339e+06    5.64736e+05   -2.30865e+06    1.10789e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.07928e+02    9.48669e+00    4.38752e-06


DD  step 99294999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       99295000   198590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55537e+03    2.39518e+04    1.64742e+04    1.39596e+03   -4.28080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24413e+03    1.41007e+05    4.71445e+05   -2.76721e+04   -3.52474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95812e+04   -2.86704e+06    5.65497e+05   -2.30154e+06    1.10795e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.07304e+02   -2.20639e+01    4.31467e-06


DD  step 99299999  vol min/aver 0.696  load imb.: force  4.0%  pme mesh/force 0.585
           Step           Time
       99300000   198600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48754e+03    2.41913e+04    1.63518e+04    1.47066e+03   -4.19877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09426e+03    1.41620e+05    4.74247e+05   -2.77093e+04   -3.53309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94757e+04   -2.87206e+06    5.67216e+05   -2.30485e+06    1.10802e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.07862e+02    2.35071e+01    4.38738e-06


DD  step 99304999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       99305000   198610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60873e+03    2.36227e+04    1.64946e+04    1.50782e+03   -4.21208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27022e+03    1.41595e+05    4.76603e+05   -2.77604e+04   -3.53520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96451e+04   -2.87182e+06    5.65748e+05   -2.30607e+06    1.10809e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.08628e+02    1.38418e+02    4.15717e-06


DD  step 99309999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.611
           Step           Time
       99310000   198620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68901e+03    2.44602e+04    1.66547e+04    1.37369e+03   -4.21015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18308e+03    1.41089e+05    4.71716e+05   -2.76928e+04   -3.52705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94948e+04   -2.86829e+06    5.67540e+05   -2.30075e+06    1.10816e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11100e+02   -2.07614e+02   -4.65278e+01    4.27957e-06


DD  step 99314999  vol min/aver 0.702  load imb.: force  4.3%  pme mesh/force 0.580
           Step           Time
       99315000   198630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61150e+03    2.37260e+04    1.62212e+04    1.37951e+03   -4.15170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21526e+03    1.41086e+05    4.72751e+05   -2.77275e+04   -3.53177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95531e+04   -2.87311e+06    5.64472e+05   -2.30863e+06    1.10822e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.08134e+02   -7.61696e+00    4.30537e-06


DD  step 99319999  vol min/aver 0.686  load imb.: force  4.5%  pme mesh/force 0.585
           Step           Time
       99320000   198640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59894e+03    2.40504e+04    1.64543e+04    1.44396e+03   -4.31800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37724e+03    1.41396e+05    4.72562e+05   -2.76930e+04   -3.52795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92758e+04   -2.86880e+06    5.66303e+05   -2.30250e+06    1.10828e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.07618e+02   -5.88260e+00    4.35116e-06


DD  step 99324999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       99325000   198650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61283e+03    2.38462e+04    1.64872e+04    1.43907e+03   -4.32368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31017e+03    1.41144e+05    4.73414e+05   -2.77216e+04   -3.53153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93810e+04   -2.87194e+06    5.66630e+05   -2.30531e+06    1.10835e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.08046e+02    7.50366e+01    4.43503e-06

Writing checkpoint, step 99325850 at Fri Sep 15 10:31:54 2023



DD  step 99329999  vol min/aver 0.691  load imb.: force  3.7%  pme mesh/force 0.565
           Step           Time
       99330000   198660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29547e+03    2.38215e+04    1.62924e+04    1.38691e+03   -4.30990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.42624e+03    1.41401e+05    4.74016e+05   -2.77201e+04   -3.53436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94500e+04   -2.87430e+06    5.66314e+05   -2.30799e+06    1.10842e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.08024e+02    5.25675e+01    4.15926e-06


DD  step 99334999  vol min/aver 0.689  load imb.: force  3.8%  pme mesh/force 0.587
           Step           Time
       99335000   198670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35047e+03    2.42389e+04    1.61987e+04    1.40823e+03   -4.16412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23421e+03    1.41933e+05    4.71855e+05   -2.77146e+04   -3.52976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94275e+04   -2.87099e+06    5.65514e+05   -2.30548e+06    1.10849e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.07941e+02   -4.96353e+00    4.29720e-06


DD  step 99339999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       99340000   198680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56563e+03    2.35114e+04    1.65422e+04    1.42402e+03   -4.16434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17351e+03    1.41912e+05    4.72950e+05   -2.77037e+04   -3.52938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95076e+04   -2.86966e+06    5.64583e+05   -2.30508e+06    1.10856e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.07777e+02   -1.37156e+01    4.21506e-06


DD  step 99344999  vol min/aver 0.703  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       99345000   198690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85935e+03    2.33973e+04    1.65301e+04    1.39361e+03   -4.22993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26442e+03    1.41450e+05    4.72105e+05   -2.77143e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94918e+04   -2.87100e+06    5.63109e+05   -2.30789e+06    1.10862e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08671e+02   -2.07936e+02   -1.94402e+01    4.15199e-06


DD  step 99349999  vol min/aver 0.706  load imb.: force  4.3%  pme mesh/force 0.589
           Step           Time
       99350000   198700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39257e+03    2.34848e+04    1.63182e+04    1.40391e+03   -4.30590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29403e+03    1.41859e+05    4.71694e+05   -2.77288e+04   -3.52886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94309e+04   -2.87102e+06    5.64199e+05   -2.30682e+06    1.10869e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.08153e+02    2.88606e+00    4.31659e-06


DD  step 99354999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.601
           Step           Time
       99355000   198710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34394e+03    2.39962e+04    1.64983e+04    1.46648e+03   -4.27189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25886e+03    1.41155e+05    4.72088e+05   -2.77446e+04   -3.53025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97989e+04   -2.87167e+06    5.64461e+05   -2.30720e+06    1.10875e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.08391e+02    1.84110e+01    4.07160e-06


DD  step 99359999  vol min/aver 0.677  load imb.: force  4.6%  pme mesh/force 0.574
           Step           Time
       99360000   198720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55022e+03    2.41415e+04    1.66116e+04    1.43909e+03   -4.18236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16432e+03    1.41640e+05    4.75161e+05   -2.77232e+04   -3.53265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95071e+04   -2.87034e+06    5.65550e+05   -2.30479e+06    1.10883e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.08070e+02    3.01734e+01    4.26889e-06


DD  step 99364999  vol min/aver 0.685  load imb.: force  4.2%  pme mesh/force 0.577
           Step           Time
       99365000   198730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56729e+03    2.41408e+04    1.65654e+04    1.46913e+03   -4.23074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11638e+03    1.41306e+05    4.72799e+05   -2.76369e+04   -3.53045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96682e+04   -2.87069e+06    5.65529e+05   -2.30516e+06    1.10889e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.06778e+02   -5.60838e+01    4.24260e-06


DD  step 99369999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       99370000   198740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55882e+03    2.41483e+04    1.65878e+04    1.27290e+03   -4.16719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24398e+03    1.41127e+05    4.74342e+05   -2.76707e+04   -3.53218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94708e+04   -2.87126e+06    5.67263e+05   -2.30400e+06    1.10896e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10948e+02   -2.07283e+02   -2.32106e+01    4.32870e-06


DD  step 99374999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       99375000   198750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64948e+03    2.41948e+04    1.64022e+04    1.43608e+03   -4.17688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16944e+03    1.41426e+05    4.68919e+05   -2.76960e+04   -3.52490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93761e+04   -2.86920e+06    5.65085e+05   -2.30412e+06    1.10902e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.07662e+02   -1.28965e+02    4.24931e-06


DD  step 99379999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       99380000   198760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48060e+03    2.39610e+04    1.64226e+04    1.25331e+03   -4.17008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35934e+03    1.41510e+05    4.69749e+05   -2.76704e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95650e+04   -2.87363e+06    5.65701e+05   -2.30793e+06    1.10909e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.07280e+02   -7.60240e+01    4.37105e-06


DD  step 99384999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       99385000   198770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44735e+03    2.43288e+04    1.66294e+04    1.41123e+03   -4.28043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31496e+03    1.40812e+05    4.70089e+05   -2.77511e+04   -3.52573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95870e+04   -2.86914e+06    5.66378e+05   -2.30276e+06    1.10915e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10463e+02   -2.08489e+02   -4.11521e+01    4.24255e-06


DD  step 99389999  vol min/aver 0.672  load imb.: force  3.9%  pme mesh/force 0.582
           Step           Time
       99390000   198780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52275e+03    2.39269e+04    1.66046e+04    1.40825e+03   -4.23448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21557e+03    1.41361e+05    4.68357e+05   -2.77016e+04   -3.52596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94546e+04   -2.87105e+06    5.64772e+05   -2.30628e+06    1.10922e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.07746e+02   -1.36249e+02    4.43594e-06


DD  step 99394999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       99395000   198790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42389e+03    2.41347e+04    1.64941e+04    1.44545e+03   -4.12850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33554e+03    1.41151e+05    4.72207e+05   -2.76763e+04   -3.52697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96017e+04   -2.86799e+06    5.65781e+05   -2.30220e+06    1.10929e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.07368e+02    1.26015e+01    4.26118e-06


DD  step 99399999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       99400000   198800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62021e+03    2.40468e+04    1.63317e+04    1.31982e+03   -4.22177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21601e+03    1.41208e+05    4.73204e+05   -2.77341e+04   -3.53222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93102e+04   -2.87292e+06    5.63115e+05   -2.30981e+06    1.10936e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08674e+02   -2.08233e+02    6.71631e-01    4.06961e-06


DD  step 99404999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       99405000   198810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46023e+03    2.40624e+04    1.66618e+04    1.36080e+03   -4.42871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40747e+03    1.41672e+05    4.69662e+05   -2.77217e+04   -3.52874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95627e+04   -2.87204e+06    5.66318e+05   -2.30572e+06    1.10942e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.08047e+02   -3.03163e+01    4.24914e-06


DD  step 99409999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       99410000   198820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38512e+03    2.38930e+04    1.68393e+04    1.36364e+03   -4.30152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.41989e+03    1.40848e+05    4.69994e+05   -2.77209e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93454e+04   -2.87243e+06    5.67127e+05   -2.30530e+06    1.10948e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10874e+02   -2.08035e+02   -3.02096e+01    4.28993e-06


DD  step 99414999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       99415000   198830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57560e+03    2.38800e+04    1.64848e+04    1.44278e+03   -4.28235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21037e+03    1.41145e+05    4.73024e+05   -2.77435e+04   -3.53166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95994e+04   -2.87233e+06    5.67834e+05   -2.30449e+06    1.10955e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11261e+02   -2.08374e+02    3.01640e+00    4.47819e-06


DD  step 99419999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       99420000   198840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62218e+03    2.38805e+04    1.64743e+04    1.44042e+03   -4.35642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35702e+03    1.41040e+05    4.74006e+05   -2.76940e+04   -3.53317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94572e+04   -2.87294e+06    5.66940e+05   -2.30600e+06    1.10962e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.07632e+02    3.35495e+01    4.21995e-06


DD  step 99424999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       99425000   198850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61947e+03    2.37589e+04    1.64766e+04    1.42723e+03   -4.24939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19079e+03    1.41106e+05    4.72199e+05   -2.77066e+04   -3.53097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93950e+04   -2.87276e+06    5.64607e+05   -2.30815e+06    1.10969e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.07821e+02   -6.25493e+01    4.21614e-06


DD  step 99429999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       99430000   198860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59479e+03    2.40672e+04    1.65408e+04    1.32686e+03   -4.24325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25157e+03    1.40956e+05    4.73635e+05   -2.77877e+04   -3.53490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91781e+04   -2.87538e+06    5.65022e+05   -2.31036e+06    1.10976e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.09038e+02    2.24366e+01    4.29393e-06


DD  step 99434999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       99435000   198870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55930e+03    2.41831e+04    1.66031e+04    1.48140e+03   -4.18792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26084e+03    1.41035e+05    4.73189e+05   -2.77017e+04   -3.52869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94326e+04   -2.86883e+06    5.66360e+05   -2.30247e+06    1.10982e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.07748e+02   -7.18199e+00    4.36537e-06


DD  step 99439999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       99440000   198880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53385e+03    2.38840e+04    1.67922e+04    1.40243e+03   -4.16384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32677e+03    1.41302e+05    4.77075e+05   -2.77271e+04   -3.53412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.97826e+04   -2.86991e+06    5.63492e+05   -2.30642e+06    1.10989e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08881e+02   -2.08129e+02    1.28624e+02    4.34470e-06


DD  step 99444999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       99445000   198890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66825e+03    2.46920e+04    1.66034e+04    1.47150e+03   -4.23221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20559e+03    1.41304e+05    4.70745e+05   -2.76778e+04   -3.52866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96025e+04   -2.87027e+06    5.67137e+05   -2.30314e+06    1.10996e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10879e+02   -2.07390e+02   -6.79177e+01    4.24320e-06


DD  step 99449999  vol min/aver 0.699  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       99450000   198900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65927e+03    2.37325e+04    1.64742e+04    1.41221e+03   -4.28990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21605e+03    1.41583e+05    4.74678e+05   -2.77105e+04   -3.53364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94303e+04   -2.87245e+06    5.65015e+05   -2.30744e+06    1.11002e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.07880e+02    1.65636e+01    4.25068e-06

Writing checkpoint, step 99454550 at Fri Sep 15 10:46:54 2023



DD  step 99454999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       99455000   198910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48882e+03    2.39985e+04    1.66404e+04    1.46835e+03   -4.24619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22482e+03    1.41347e+05    4.70937e+05   -2.76807e+04   -3.52585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95849e+04   -2.86809e+06    5.64181e+05   -2.30391e+06    1.11009e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09259e+02   -2.07433e+02   -2.00290e+01    4.25902e-06


DD  step 99459999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       99460000   198920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77003e+03    2.37547e+04    1.65331e+04    1.41088e+03   -4.28920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11815e+03    1.41362e+05    4.75419e+05   -2.76705e+04   -3.53329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93829e+04   -2.87149e+06    5.65122e+05   -2.30637e+06    1.11016e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.07281e+02    5.86475e+01    4.20240e-06


DD  step 99464999  vol min/aver 0.701  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       99465000   198930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44869e+03    2.39469e+04    1.63984e+04    1.38589e+03   -4.26907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36542e+03    1.41244e+05    4.71561e+05   -2.77278e+04   -3.52882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95731e+04   -2.87089e+06    5.67106e+05   -2.30379e+06    1.11022e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.08139e+02    7.69806e+00    4.36891e-06


DD  step 99469999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       99470000   198940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72628e+03    2.37815e+04    1.64511e+04    1.31729e+03   -4.17834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10967e+03    1.41875e+05    4.72170e+05   -2.76956e+04   -3.53040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96254e+04   -2.87122e+06    5.64985e+05   -2.30624e+06    1.11029e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.07657e+02   -3.87625e+01    4.26728e-06


DD  step 99474999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       99475000   198950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60376e+03    2.41304e+04    1.62507e+04    1.41596e+03   -4.17892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12586e+03    1.41218e+05    4.75165e+05   -2.77318e+04   -3.53129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96308e+04   -2.86966e+06    5.64063e+05   -2.30560e+06    1.11035e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.08198e+02    3.62263e+01    4.27341e-06


DD  step 99479999  vol min/aver 0.697  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       99480000   198960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71326e+03    2.43038e+04    1.64125e+04    1.44309e+03   -4.19642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23943e+03    1.41151e+05    4.74611e+05   -2.76901e+04   -3.53193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95242e+04   -2.87042e+06    5.68322e+05   -2.30210e+06    1.11042e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11529e+02   -2.07573e+02    3.85044e+01    4.35770e-06


DD  step 99484999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       99485000   198970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53654e+03    2.42046e+04    1.65404e+04    1.45416e+03   -4.23489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03735e+03    1.40973e+05    4.73626e+05   -2.77230e+04   -3.53029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96500e+04   -2.87023e+06    5.64899e+05   -2.30533e+06    1.11049e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.08067e+02    2.84931e+01    4.25256e-06


DD  step 99489999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       99490000   198980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61704e+03    2.38790e+04    1.66665e+04    1.43609e+03   -4.08366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30541e+03    1.41241e+05    4.74305e+05   -2.77236e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94641e+04   -2.87120e+06    5.66860e+05   -2.30434e+06    1.11055e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.08075e+02   -2.28208e+01    4.36011e-06


DD  step 99494999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       99495000   198990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56598e+03    2.39479e+04    1.66138e+04    1.42787e+03   -4.22969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24980e+03    1.41478e+05    4.73366e+05   -2.77463e+04   -3.53401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92282e+04   -2.87411e+06    5.67229e+05   -2.30688e+06    1.11062e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10929e+02   -2.08416e+02    3.83774e+01    4.30596e-06


DD  step 99499999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       99500000   199000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36854e+03    2.38562e+04    1.67108e+04    1.40753e+03   -4.29031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26590e+03    1.41258e+05    4.73046e+05   -2.76568e+04   -3.52950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93639e+04   -2.87017e+06    5.66115e+05   -2.30405e+06    1.11068e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.07075e+02   -2.52922e+01    4.41947e-06


DD  step 99504999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       99505000   199010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58787e+03    2.41974e+04    1.65446e+04    1.46838e+03   -4.20879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21022e+03    1.40731e+05    4.72210e+05   -2.77149e+04   -3.52937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93143e+04   -2.87103e+06    5.65441e+05   -2.30559e+06    1.11076e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.07945e+02   -3.09686e+01    4.41867e-06


DD  step 99509999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       99510000   199020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50794e+03    2.34833e+04    1.65230e+04    1.34122e+03   -4.24666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34532e+03    1.41270e+05    4.74204e+05   -2.76920e+04   -3.53296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93700e+04   -2.87285e+06    5.64193e+05   -2.30866e+06    1.11082e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09265e+02   -2.07602e+02    3.14178e-01    4.29274e-06


DD  step 99514999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       99515000   199030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66700e+03    2.41258e+04    1.63824e+04    1.43435e+03   -4.13739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13305e+03    1.41383e+05    4.70662e+05   -2.76868e+04   -3.52493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94707e+04   -2.86750e+06    5.65874e+05   -2.30162e+06    1.11089e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.07524e+02   -1.40670e+01    4.23479e-06


DD  step 99519999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       99520000   199040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55050e+03    2.38832e+04    1.64043e+04    1.38239e+03   -4.28833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22286e+03    1.40582e+05    4.74106e+05   -2.77467e+04   -3.53127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91767e+04   -2.87200e+06    5.63455e+05   -2.30854e+06    1.11095e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08861e+02   -2.08422e+02    2.82496e+01    4.26297e-06


DD  step 99524999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       99525000   199050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27782e+03    2.40024e+04    1.65612e+04    1.44492e+03   -4.26101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26275e+03    1.41093e+05    4.71539e+05   -2.77327e+04   -3.53092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93401e+04   -2.87339e+06    5.66297e+05   -2.30710e+06    1.11102e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.08212e+02   -4.64028e+01    4.25502e-06


DD  step 99529999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       99530000   199060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46624e+03    2.38049e+04    1.67094e+04    1.45824e+03   -4.14363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36156e+03    1.40778e+05    4.71406e+05   -2.77229e+04   -3.52847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92997e+04   -2.87105e+06    5.66592e+05   -2.30446e+06    1.11108e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.08065e+02   -3.54377e+01    4.20049e-06


DD  step 99534999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       99535000   199070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33366e+03    2.43222e+04    1.62336e+04    1.44784e+03   -4.14196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25051e+03    1.40508e+05    4.73915e+05   -2.77668e+04   -3.53449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93458e+04   -2.87504e+06    5.67111e+05   -2.30793e+06    1.11115e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.08724e+02    1.50517e+01    4.22134e-06


DD  step 99539999  vol min/aver 0.683  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       99540000   199080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58653e+03    2.43496e+04    1.65718e+04    1.44029e+03   -4.34670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38221e+03    1.40781e+05    4.72186e+05   -2.77347e+04   -3.52695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92775e+04   -2.86846e+06    5.66054e+05   -2.30240e+06    1.11121e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.08242e+02    4.90986e+01    4.16328e-06


DD  step 99544999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.580
           Step           Time
       99545000   199090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39995e+03    2.43816e+04    1.65405e+04    1.45185e+03   -4.26925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16021e+03    1.41588e+05    4.73166e+05   -2.76961e+04   -3.52765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96432e+04   -2.86728e+06    5.65332e+05   -2.30195e+06    1.11128e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.07664e+02   -1.18940e+01    4.41684e-06


DD  step 99549999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       99550000   199100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42032e+03    2.38038e+04    1.67256e+04    1.46180e+03   -4.18187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.40397e+03    1.41396e+05    4.73992e+05   -2.77085e+04   -3.53186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94412e+04   -2.87111e+06    5.67634e+05   -2.30348e+06    1.11135e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11151e+02   -2.07850e+02    1.44433e+01    4.25847e-06


DD  step 99554999  vol min/aver 0.694  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       99555000   199110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74910e+03    2.39696e+04    1.63883e+04    1.51164e+03   -4.17534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14117e+03    1.41231e+05    4.75485e+05   -2.77257e+04   -3.53503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93952e+04   -2.87306e+06    5.64909e+05   -2.30815e+06    1.11142e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.08107e+02    1.41641e+01    4.23370e-06


DD  step 99559999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       99560000   199120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46203e+03    2.36618e+04    1.65258e+04    1.39324e+03   -4.32162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25123e+03    1.41648e+05    4.78540e+05   -2.77333e+04   -3.53868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.91969e+04   -2.87406e+06    5.65360e+05   -2.30870e+06    1.11148e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.08221e+02    1.22494e+02    4.22549e-06


DD  step 99564999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       99565000   199130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43718e+03    2.41576e+04    1.65490e+04    1.46084e+03   -4.25352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20194e+03    1.41549e+05    4.70593e+05   -2.76835e+04   -3.52772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96157e+04   -2.87009e+06    5.66714e+05   -2.30338e+06    1.11155e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.07476e+02   -6.79310e+01    4.22136e-06


DD  step 99569999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       99570000   199140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30962e+03    2.43991e+04    1.65925e+04    1.44908e+03   -4.20292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34222e+03    1.41291e+05    4.73833e+05   -2.77057e+04   -3.53231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95247e+04   -2.87147e+06    5.64987e+05   -2.30649e+06    1.11162e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.07807e+02    4.06095e+01    4.24617e-06


DD  step 99574999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       99575000   199150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80307e+03    2.37049e+04    1.64735e+04    1.29800e+03   -4.28752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28635e+03    1.41177e+05    4.70245e+05   -2.76967e+04   -3.52902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93162e+04   -2.87270e+06    5.64689e+05   -2.30802e+06    1.11169e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.07672e+02   -8.13909e+01    4.13248e-06


DD  step 99579999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       99580000   199160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50073e+03    2.40322e+04    1.63910e+04    1.52354e+03   -4.29681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22928e+03    1.40716e+05    4.74321e+05   -2.77639e+04   -3.53267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92893e+04   -2.87273e+06    5.66193e+05   -2.30653e+06    1.11175e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.08680e+02    7.39581e+01    4.17466e-06

Writing checkpoint, step 99583850 at Fri Sep 15 11:01:54 2023



DD  step 99584999  vol min/aver 0.693  load imb.: force  3.5%  pme mesh/force 0.562
           Step           Time
       99585000   199170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43863e+03    2.35497e+04    1.64190e+04    1.41940e+03   -4.28137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34373e+03    1.41360e+05    4.71264e+05   -2.77044e+04   -3.52759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93421e+04   -2.87044e+06    5.64096e+05   -2.30635e+06    1.11182e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09212e+02   -2.07788e+02   -6.43025e+00    4.23795e-06


DD  step 99589999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       99590000   199180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52405e+03    2.41437e+04    1.65082e+04    1.48005e+03   -4.23378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30065e+03    1.41517e+05    4.72449e+05   -2.77331e+04   -3.53037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95278e+04   -2.87088e+06    5.67396e+05   -2.30349e+06    1.11189e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11021e+02   -2.08218e+02    6.35831e+00    4.34794e-06


DD  step 99594999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       99595000   199190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43515e+03    2.40590e+04    1.64719e+04    1.38603e+03   -4.17028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29376e+03    1.41519e+05    4.69476e+05   -2.76616e+04   -3.52442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96829e+04   -2.86793e+06    5.66181e+05   -2.30175e+06    1.11195e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.07148e+02   -8.43264e+01    4.19374e-06


DD  step 99599999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       99600000   199200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47131e+03    2.39058e+04    1.64862e+04    1.43702e+03   -4.24315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22228e+03    1.41711e+05    4.72226e+05   -2.77020e+04   -3.52660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94597e+04   -2.86763e+06    5.66823e+05   -2.30081e+06    1.11202e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.07753e+02    1.02356e+02    4.28422e-06


DD  step 99604999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       99605000   199210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72112e+03    2.36881e+04    1.66035e+04    1.53332e+03   -4.21610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22857e+03    1.41153e+05    4.69831e+05   -2.76626e+04   -3.52627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92920e+04   -2.87010e+06    5.65628e+05   -2.30447e+06    1.11208e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.07162e+02   -1.05953e+02    4.27885e-06


DD  step 99609999  vol min/aver 0.657  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       99610000   199220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32505e+03    2.37299e+04    1.65603e+04    1.42704e+03   -4.10680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21659e+03    1.40815e+05    4.72546e+05   -2.77445e+04   -3.53145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96217e+04   -2.87306e+06    5.63982e+05   -2.30908e+06    1.11215e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09150e+02   -2.08389e+02   -1.66678e+00    4.32833e-06


DD  step 99614999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       99615000   199230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31637e+03    2.38435e+04    1.64878e+04    1.45215e+03   -4.13163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24534e+03    1.41039e+05    4.74986e+05   -2.77080e+04   -3.53041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93095e+04   -2.86957e+06    5.64611e+05   -2.30496e+06    1.11222e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.07841e+02    6.48628e+01    4.21403e-06


DD  step 99619999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       99620000   199240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30498e+03    2.36753e+04    1.65069e+04    1.39556e+03   -4.07818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37888e+03    1.41256e+05    4.75562e+05   -2.77145e+04   -3.53723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92303e+04   -2.87571e+06    5.65718e+05   -2.30999e+06    1.11229e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.07939e+02    9.26944e+01    4.25642e-06


DD  step 99624999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       99625000   199250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84815e+03    2.37792e+04    1.66733e+04    1.34421e+03   -4.21809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21703e+03    1.41235e+05    4.70608e+05   -2.77060e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93951e+04   -2.87265e+06    5.67719e+05   -2.30493e+06    1.11235e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11198e+02   -2.07813e+02   -8.51014e+01    4.33817e-06


DD  step 99629999  vol min/aver 0.677  load imb.: force  4.0%  pme mesh/force 0.581
           Step           Time
       99630000   199260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74734e+03    2.40303e+04    1.65694e+04    1.48356e+03   -4.21642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.35416e+03    1.41278e+05    4.70719e+05   -2.77453e+04   -3.52253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96095e+04   -2.86470e+06    5.65785e+05   -2.29891e+06    1.11242e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.08401e+02    2.56367e+01    4.39662e-06


DD  step 99634999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       99635000   199270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56806e+03    2.40936e+04    1.65642e+04    1.37158e+03   -4.21067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.23804e+03    1.40969e+05    4.74081e+05   -2.76798e+04   -3.52809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96530e+04   -2.86744e+06    5.65379e+05   -2.30206e+06    1.11249e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.07420e+02    2.01310e+01    4.29884e-06


DD  step 99639999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       99640000   199280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50550e+03    2.42163e+04    1.64169e+04    1.48066e+03   -4.15185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.20717e+03    1.41681e+05    4.73423e+05   -2.76999e+04   -3.53009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95510e+04   -2.86946e+06    5.65007e+05   -2.30445e+06    1.11256e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.07720e+02    4.04248e+01    4.31128e-06


DD  step 99644999  vol min/aver 0.643  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       99645000   199290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51922e+03    2.37934e+04    1.66509e+04    1.34896e+03   -4.13601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15469e+03    1.41464e+05    4.71808e+05   -2.77035e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94997e+04   -2.87056e+06    5.65437e+05   -2.30512e+06    1.11262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.07775e+02   -6.25448e+01    4.23193e-06


DD  step 99649999  vol min/aver 0.644  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       99650000   199300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55887e+03    2.37089e+04    1.65593e+04    1.43128e+03   -4.24084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29292e+03    1.41652e+05    4.73556e+05   -2.77299e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95159e+04   -2.86979e+06    5.64276e+05   -2.30551e+06    1.11269e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.08171e+02    3.70065e+01    4.24888e-06


DD  step 99654999  vol min/aver 0.647  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       99655000   199310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46178e+03    2.35262e+04    1.65096e+04    1.48813e+03   -4.16749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24309e+03    1.41555e+05    4.72126e+05   -2.77856e+04   -3.53239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93206e+04   -2.87411e+06    5.64649e+05   -2.30947e+06    1.11276e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09515e+02   -2.09006e+02    2.49769e+01    4.37746e-06


DD  step 99659999  vol min/aver 0.650  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       99660000   199320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55029e+03    2.41315e+04    1.64447e+04    1.37310e+03   -4.34836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29740e+03    1.41316e+05    4.72674e+05   -2.77071e+04   -3.52888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96962e+04   -2.86945e+06    5.65480e+05   -2.30397e+06    1.11283e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.07828e+02    1.74432e+01    4.33265e-06


DD  step 99664999  vol min/aver 0.657  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       99665000   199330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23226e+03    2.36215e+04    1.64252e+04    1.48593e+03   -4.26567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25309e+03    1.41377e+05    4.71496e+05   -2.76750e+04   -3.52929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96580e+04   -2.87169e+06    5.63298e+05   -2.30839e+06    1.11289e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08775e+02   -2.07349e+02   -5.24054e+01    4.35789e-06


DD  step 99669999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       99670000   199340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28363e+03    2.40317e+04    1.64264e+04    1.41282e+03   -4.21368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34930e+03    1.41372e+05    4.70558e+05   -2.76321e+04   -3.52653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96485e+04   -2.86930e+06    5.65707e+05   -2.30359e+06    1.11297e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.06707e+02   -3.92874e+01    4.42956e-06


DD  step 99674999  vol min/aver 0.650  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       99675000   199350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38476e+03    2.38943e+04    1.67698e+04    1.42400e+03   -4.19643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21723e+03    1.41573e+05    4.73484e+05   -2.77725e+04   -3.53536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95625e+04   -2.87502e+06    5.64824e+05   -2.31020e+06    1.11303e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.08809e+02    2.60582e+00    4.19583e-06


DD  step 99679999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       99680000   199360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50268e+03    2.42652e+04    1.64716e+04    1.50210e+03   -4.14445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26650e+03    1.40983e+05    4.70430e+05   -2.76864e+04   -3.52692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95808e+04   -2.86975e+06    5.64103e+05   -2.30565e+06    1.11310e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09216e+02   -2.07518e+02   -8.05842e+01    4.31339e-06


DD  step 99684999  vol min/aver 0.643  load imb.: force  2.1%  pme mesh/force 0.563
           Step           Time
       99685000   199370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60080e+03    2.38548e+04    1.67589e+04    1.49864e+03   -4.19990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33503e+03    1.41289e+05    4.73826e+05   -2.76837e+04   -3.52912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94091e+04   -2.86843e+06    5.65490e+05   -2.30294e+06    1.11317e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.07479e+02    4.43760e+01    4.32039e-06


DD  step 99689999  vol min/aver 0.649  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       99690000   199380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66183e+03    2.38648e+04    1.66763e+04    1.40768e+03   -4.17380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29794e+03    1.41751e+05    4.73501e+05   -2.76998e+04   -3.53074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94467e+04   -2.87001e+06    5.66300e+05   -2.30371e+06    1.11322e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.07719e+02    4.42320e+01    4.34291e-06


DD  step 99694999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       99695000   199390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47528e+03    2.39333e+04    1.64907e+04    1.28011e+03   -4.25843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22401e+03    1.41427e+05    4.72233e+05   -2.77440e+04   -3.53080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93330e+04   -2.87241e+06    5.64490e+05   -2.30792e+06    1.11330e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09428e+02   -2.08382e+02   -8.56013e+00    4.30374e-06


DD  step 99699999  vol min/aver 0.675  load imb.: force  2.1%  pme mesh/force 0.572
           Step           Time
       99700000   199400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.66308e+03    2.38847e+04    1.65211e+04    1.51434e+03   -4.17264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.37772e+03    1.41443e+05    4.71283e+05   -2.77307e+04   -3.52470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94697e+04   -2.86644e+06    5.65436e+05   -2.30101e+06    1.11336e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.08182e+02    2.91121e+01    4.42920e-06


DD  step 99704999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       99705000   199410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81280e+03    2.44240e+04    1.64986e+04    1.45446e+03   -4.26993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.18454e+03    1.41085e+05    4.72080e+05   -2.77478e+04   -3.52851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96473e+04   -2.86934e+06    5.64329e+05   -2.30502e+06    1.11343e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.08438e+02   -2.28233e+01    4.23196e-06


DD  step 99709999  vol min/aver 0.676  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       99710000   199420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64451e+03    2.43270e+04    1.65831e+04    1.42603e+03   -4.24878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28296e+03    1.41086e+05    4.71169e+05   -2.77078e+04   -3.52245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94148e+04   -2.86447e+06    5.66170e+05   -2.29830e+06    1.11349e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.07839e+02    1.34426e+01    4.39191e-06

Writing checkpoint, step 99713300 at Fri Sep 15 11:16:54 2023



DD  step 99714999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       99715000   199430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41049e+03    2.43692e+04    1.64562e+04    1.39090e+03   -4.24312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28853e+03    1.41039e+05    4.73776e+05   -2.77053e+04   -3.53197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94059e+04   -2.87178e+06    5.66902e+05   -2.30488e+06    1.11356e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.07802e+02    1.97843e+01    4.25532e-06


DD  step 99719999  vol min/aver 0.660  load imb.: force  1.9%  pme mesh/force 0.563
           Step           Time
       99720000   199440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36856e+03    2.39294e+04    1.65231e+04    1.51824e+03   -4.28597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27128e+03    1.41157e+05    4.73361e+05   -2.76875e+04   -3.52983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93717e+04   -2.87030e+06    5.65218e+05   -2.30509e+06    1.11362e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.07535e+02    2.20452e+01    4.26727e-06


DD  step 99724999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       99725000   199450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45932e+03    2.38198e+04    1.64487e+04    1.42185e+03   -4.24192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17514e+03    1.41264e+05    4.72115e+05   -2.77007e+04   -3.53278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92679e+04   -2.87475e+06    5.63922e+05   -2.31083e+06    1.11369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09117e+02   -2.07732e+02   -6.48482e+01    4.25922e-06


DD  step 99729999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       99730000   199460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63983e+03    2.37298e+04    1.65101e+04    1.39286e+03   -4.28623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19107e+03    1.41132e+05    4.73260e+05   -2.77294e+04   -3.53268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93320e+04   -2.87350e+06    5.65351e+05   -2.30815e+06    1.11376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.08163e+02   -2.70256e+01    4.28086e-06


DD  step 99734999  vol min/aver 0.621  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
       99735000   199470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48737e+03    2.40584e+04    1.64632e+04    1.40254e+03   -4.11121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21945e+03    1.41155e+05    4.70859e+05   -2.77320e+04   -3.52896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92828e+04   -2.87188e+06    5.65050e+05   -2.30683e+06    1.11383e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.08202e+02   -3.44066e+01    4.27401e-06


DD  step 99739999  vol min/aver 0.641  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       99740000   199480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25640e+03    2.38788e+04    1.66210e+04    1.45435e+03   -4.28271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26054e+03    1.40615e+05    4.72858e+05   -2.77105e+04   -3.53184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93607e+04   -2.87353e+06    5.65021e+05   -2.30851e+06    1.11389e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.07879e+02   -3.21673e+01    4.41133e-06


DD  step 99744999  vol min/aver 0.651  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       99745000   199490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49905e+03    2.42831e+04    1.64720e+04    1.47253e+03   -4.15623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12207e+03    1.41073e+05    4.73222e+05   -2.76658e+04   -3.52867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94487e+04   -2.86890e+06    5.65606e+05   -2.30329e+06    1.11396e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.07210e+02    2.89835e+01    4.41002e-06


DD  step 99749999  vol min/aver 0.644  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       99750000   199500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33659e+03    2.43456e+04    1.64816e+04    1.44061e+03   -4.24039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22450e+03    1.41360e+05    4.72542e+05   -2.77174e+04   -3.53081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93906e+04   -2.87164e+06    5.64715e+05   -2.30693e+06    1.11403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.07983e+02   -7.57953e+00    4.31400e-06


DD  step 99754999  vol min/aver 0.647  load imb.: force  3.6%  pme mesh/force 0.555
           Step           Time
       99755000   199510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53394e+03    2.37476e+04    1.66150e+04    1.45903e+03   -4.18252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.21606e+03    1.41324e+05    4.71812e+05   -2.77131e+04   -3.53170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93903e+04   -2.87350e+06    5.64716e+05   -2.30878e+06    1.11409e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.07918e+02   -8.21290e+01    4.32518e-06


DD  step 99759999  vol min/aver 0.639  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       99760000   199520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58664e+03    2.36894e+04    1.66278e+04    1.40325e+03   -4.34642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12311e+03    1.41391e+05    4.73127e+05   -2.76883e+04   -3.53022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93788e+04   -2.87093e+06    5.64974e+05   -2.30595e+06    1.11416e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.07547e+02    1.00739e-01    4.40387e-06


DD  step 99764999  vol min/aver 0.652  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       99765000   199530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64541e+03    2.39201e+04    1.65688e+04    1.38495e+03   -4.34965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28101e+03    1.41141e+05    4.73193e+05   -2.77385e+04   -3.53061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94670e+04   -2.87110e+06    5.65900e+05   -2.30520e+06    1.11423e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.08299e+02    2.82844e+01    4.27032e-06


DD  step 99769999  vol min/aver 0.644  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       99770000   199540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51819e+03    2.38450e+04    1.68186e+04    1.40211e+03   -4.25060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25653e+03    1.41075e+05    4.71118e+05   -2.76550e+04   -3.52590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95416e+04   -2.86824e+06    5.65516e+05   -2.30272e+06    1.11429e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.07049e+02   -4.87319e+01    4.36756e-06


DD  step 99774999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       99775000   199550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43141e+03    2.43311e+04    1.65559e+04    1.48144e+03   -4.16942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19090e+03    1.41069e+05    4.75415e+05   -2.77157e+04   -3.53244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94455e+04   -2.87040e+06    5.65386e+05   -2.30502e+06    1.11437e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.07958e+02    3.28818e+01    4.37530e-06


DD  step 99779999  vol min/aver 0.648  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       99780000   199560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38884e+03    2.40723e+04    1.64413e+04    1.33781e+03   -4.26042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27025e+03    1.41176e+05    4.72958e+05   -2.77336e+04   -3.53001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92899e+04   -2.87107e+06    5.64324e+05   -2.30674e+06    1.11443e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09337e+02   -2.08225e+02   -3.74828e+01    4.43160e-06


DD  step 99784999  vol min/aver 0.643  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       99785000   199570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48267e+03    2.40310e+04    1.65364e+04    1.41116e+03   -4.16157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27979e+03    1.41261e+05    4.70858e+05   -2.77784e+04   -3.52752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95299e+04   -2.87007e+06    5.65423e+05   -2.30465e+06    1.11450e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.08898e+02   -1.54899e+01    4.31327e-06


DD  step 99789999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       99790000   199580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45597e+03    2.40173e+04    1.65441e+04    1.36594e+03   -4.16398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30641e+03    1.41230e+05    4.72860e+05   -2.76978e+04   -3.52822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95379e+04   -2.86876e+06    5.66411e+05   -2.30235e+06    1.11457e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.07690e+02   -1.30875e-01    4.28981e-06


DD  step 99794999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       99795000   199590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71369e+03    2.40085e+04    1.64410e+04    1.39198e+03   -4.32585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15662e+03    1.41134e+05    4.73199e+05   -2.77453e+04   -3.53122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94192e+04   -2.87182e+06    5.65245e+05   -2.30658e+06    1.11464e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.08401e+02    2.71930e+00    4.43250e-06


DD  step 99799999  vol min/aver 0.640  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       99800000   199600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55262e+03    2.34195e+04    1.64568e+04    1.38358e+03   -4.27002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38515e+03    1.41140e+05    4.71922e+05   -2.77003e+04   -3.52791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94857e+04   -2.87014e+06    5.63903e+05   -2.30623e+06    1.11470e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.07727e+02    3.84082e+00    4.53266e-06


DD  step 99804999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       99805000   199610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27287e+03    2.40838e+04    1.64755e+04    1.45970e+03   -4.27830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25001e+03    1.41271e+05    4.73576e+05   -2.76878e+04   -3.53136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94912e+04   -2.87145e+06    5.65690e+05   -2.30576e+06    1.11476e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.07540e+02   -1.44612e+01    4.31502e-06


DD  step 99809999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       99810000   199620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22815e+03    2.37243e+04    1.65343e+04    1.41639e+03   -4.21109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.33633e+03    1.41150e+05    4.75223e+05   -2.77003e+04   -3.53324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95301e+04   -2.87201e+06    5.66117e+05   -2.30589e+06    1.11483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.07726e+02    8.61693e+01    4.33049e-06


DD  step 99814999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       99815000   199630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36113e+03    2.38757e+04    1.65541e+04    1.35406e+03   -4.17637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36261e+03    1.41308e+05    4.74731e+05   -2.77161e+04   -3.53447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94766e+04   -2.87334e+06    5.63011e+05   -2.31033e+06    1.11490e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08617e+02   -2.07963e+02    4.14818e+01    4.21596e-06


DD  step 99819999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       99820000   199640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32881e+03    2.42064e+04    1.64938e+04    1.49244e+03   -4.12041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29877e+03    1.40677e+05    4.71749e+05   -2.76429e+04   -3.52906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94955e+04   -2.87108e+06    5.64332e+05   -2.30675e+06    1.11496e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09342e+02   -2.06868e+02   -5.57263e+01    4.50247e-06


DD  step 99824999  vol min/aver 0.663  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       99825000   199650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32578e+03    2.42446e+04    1.67193e+04    1.48071e+03   -4.25274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28001e+03    1.40823e+05    4.70586e+05   -2.77065e+04   -3.52921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96557e+04   -2.87206e+06    5.64968e+05   -2.30709e+06    1.11503e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.07820e+02   -4.52616e+01    4.44580e-06


DD  step 99829999  vol min/aver 0.690  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       99830000   199660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48506e+03    2.39943e+04    1.64803e+04    1.53365e+03   -4.30121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31162e+03    1.40988e+05    4.74544e+05   -2.76380e+04   -3.53298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94840e+04   -2.87210e+06    5.67185e+05   -2.30492e+06    1.11510e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.06794e+02    2.48207e+01    4.38077e-06


DD  step 99834999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       99835000   199670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67362e+03    2.39975e+04    1.67227e+04    1.42088e+03   -4.33494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19746e+03    1.40717e+05    4.72913e+05   -2.77212e+04   -3.53010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95327e+04   -2.87098e+06    5.64506e+05   -2.30647e+06    1.11516e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.08039e+02   -2.79722e+01    4.24657e-06


DD  step 99839999  vol min/aver 0.671  load imb.: force  4.5%  pme mesh/force 0.585
           Step           Time
       99840000   199680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19237e+03    2.41894e+04    1.65971e+04    1.36784e+03   -4.26886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26799e+03    1.40296e+05    4.70833e+05   -2.77098e+04   -3.53173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94892e+04   -2.87548e+06    5.64027e+05   -2.31145e+06    1.11523e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.07869e+02   -6.17614e+01    4.34008e-06

Writing checkpoint, step 99842750 at Fri Sep 15 11:31:54 2023



DD  step 99844999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       99845000   199690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55996e+03    2.37691e+04    1.66532e+04    1.41547e+03   -4.19255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28758e+03    1.40633e+05    4.73526e+05   -2.77074e+04   -3.52751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95019e+04   -2.86807e+06    5.67008e+05   -2.30106e+06    1.11529e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10808e+02   -2.07833e+02    2.93817e+01    4.29506e-06


DD  step 99849999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       99850000   199700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39764e+03    2.39469e+04    1.66907e+04    1.47370e+03   -4.31359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29852e+03    1.41603e+05    4.74618e+05   -2.77438e+04   -3.53379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96993e+04   -2.87212e+06    5.66620e+05   -2.30550e+06    1.11537e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.08380e+02    5.66982e+01    4.31611e-06


DD  step 99854999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       99855000   199710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77029e+03    2.39545e+04    1.66097e+04    1.53265e+03   -4.29168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16873e+03    1.41360e+05    4.70187e+05   -2.77330e+04   -3.52730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94871e+04   -2.87025e+06    5.64124e+05   -2.30613e+06    1.11543e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.08216e+02   -6.91814e+01    4.22817e-06


DD  step 99859999  vol min/aver 0.675  load imb.: force  3.9%  pme mesh/force 0.576
           Step           Time
       99860000   199720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.77090e+03    2.42933e+04    1.66317e+04    1.46227e+03   -4.36633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17143e+03    1.40970e+05    4.74170e+05   -2.77442e+04   -3.52940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92578e+04   -2.86879e+06    5.66034e+05   -2.30275e+06    1.11550e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.08385e+02    9.50671e+00    4.38279e-06


DD  step 99864999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       99865000   199730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.60987e+03    2.41863e+04    1.64447e+04    1.57319e+03   -4.22141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19544e+03    1.40610e+05    4.71843e+05   -2.77288e+04   -3.52890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95433e+04   -2.87085e+06    5.66530e+05   -2.30432e+06    1.11557e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.08154e+02   -3.84816e+01    4.41135e-06


DD  step 99869999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.575
           Step           Time
       99870000   199740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68804e+03    2.42547e+04    1.66096e+04    1.40974e+03   -4.41408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28679e+03    1.40302e+05    4.71002e+05   -2.77252e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93992e+04   -2.87061e+06    5.66148e+05   -2.30446e+06    1.11563e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.08100e+02   -5.81267e+01    4.31701e-06


DD  step 99874999  vol min/aver 0.655  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       99875000   199750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64823e+03    2.39683e+04    1.66045e+04    1.45430e+03   -4.27781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07291e+03    1.41115e+05    4.70560e+05   -2.77322e+04   -3.52682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93197e+04   -2.87009e+06    5.65620e+05   -2.30447e+06    1.11569e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.08204e+02   -7.17790e+01    4.36439e-06


DD  step 99879999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       99880000   199760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67382e+03    2.37587e+04    1.66921e+04    1.40547e+03   -4.37996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11437e+03    1.40829e+05    4.77645e+05   -2.77156e+04   -3.53846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94800e+04   -2.87496e+06    5.67277e+05   -2.30768e+06    1.11576e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10956e+02   -2.07956e+02    5.64564e+01    4.31895e-06


DD  step 99884999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       99885000   199770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37955e+03    2.38501e+04    1.65708e+04    1.36277e+03   -4.31680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.32221e+03    1.41192e+05    4.72693e+05   -2.76845e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93534e+04   -2.87062e+06    5.64761e+05   -2.30586e+06    1.11583e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.07491e+02   -1.77579e+01    4.46818e-06


DD  step 99889999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       99890000   199780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48599e+03    2.39702e+04    1.64493e+04    1.31017e+03   -4.31354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15905e+03    1.40960e+05    4.71502e+05   -2.77673e+04   -3.52789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95156e+04   -2.87062e+06    5.66906e+05   -2.30371e+06    1.11590e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.08731e+02   -1.25675e+01    4.38430e-06


DD  step 99894999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       99895000   199790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42268e+03    2.41485e+04    1.65588e+04    1.44781e+03   -4.13610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28358e+03    1.41315e+05    4.70292e+05   -2.77103e+04   -3.52606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92295e+04   -2.86921e+06    5.67831e+05   -2.30138e+06    1.11595e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.07876e+02   -5.10310e+00    4.44683e-06


DD  step 99899999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       99900000   199800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63974e+03    2.38157e+04    1.66508e+04    1.39917e+03   -4.28292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29920e+03    1.41038e+05    4.71473e+05   -2.77379e+04   -3.52934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94170e+04   -2.87163e+06    5.66883e+05   -2.30475e+06    1.11603e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.08291e+02   -4.09941e+01    4.47275e-06


DD  step 99904999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       99905000   199810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56870e+03    2.39396e+04    1.67086e+04    1.51572e+03   -4.34771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22160e+03    1.40789e+05    4.71220e+05   -2.77433e+04   -3.52649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96276e+04   -2.86900e+06    5.66857e+05   -2.30214e+06    1.11610e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.08371e+02    6.73343e+00    4.38412e-06


DD  step 99909999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       99910000   199820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61396e+03    2.38372e+04    1.66938e+04    1.52704e+03   -4.15318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.34987e+03    1.41462e+05    4.72499e+05   -2.76237e+04   -3.52710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95326e+04   -2.86737e+06    5.65422e+05   -2.30194e+06    1.11617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.06581e+02   -4.29927e+01    4.42335e-06


DD  step 99914999  vol min/aver 0.695  load imb.: force  1.9%  pme mesh/force 0.573
           Step           Time
       99915000   199830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.61255e+03    2.40598e+04    1.67073e+04    1.45626e+03   -4.16501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.28497e+03    1.41368e+05    4.72310e+05   -2.76710e+04   -3.52693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.92365e+04   -2.86773e+06    5.66015e+05   -2.30171e+06    1.11623e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.07288e+02   -2.52985e+01    4.37668e-06


DD  step 99919999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       99920000   199840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50728e+03    2.40556e+04    1.65925e+04    1.37117e+03   -4.26612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24123e+03    1.40680e+05    4.72816e+05   -2.76959e+04   -3.52597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95344e+04   -2.86714e+06    5.66875e+05   -2.30026e+06    1.11630e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.07661e+02   -3.60068e+00    4.36906e-06


DD  step 99924999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       99925000   199850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34107e+03    2.39588e+04    1.65586e+04    1.40655e+03   -4.14838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22724e+03    1.40999e+05    4.75524e+05   -2.77238e+04   -3.53253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93569e+04   -2.87103e+06    5.63092e+05   -2.30794e+06    1.11637e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08662e+02   -2.08079e+02    7.72636e+01    4.34484e-06


DD  step 99929999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       99930000   199860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50426e+03    2.38393e+04    1.65749e+04    1.44070e+03   -4.36221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.16154e+03    1.41170e+05    4.73043e+05   -2.76735e+04   -3.52978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.96995e+04   -2.87039e+06    5.64932e+05   -2.30545e+06    1.11644e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.07326e+02    7.42180e+00    4.48460e-06


DD  step 99934999  vol min/aver 0.701  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       99935000   199870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37353e+03    2.38775e+04    1.64232e+04    1.44738e+03   -4.21280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29527e+03    1.41022e+05    4.76322e+05   -2.77001e+04   -3.53260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94994e+04   -2.87026e+06    5.63983e+05   -2.30627e+06    1.11650e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09150e+02   -2.07724e+02    1.05248e+02    4.31273e-06


DD  step 99939999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       99940000   199880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45401e+03    2.37561e+04    1.64748e+04    1.36957e+03   -4.33671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.36884e+03    1.41430e+05    4.74265e+05   -2.77357e+04   -3.53034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95092e+04   -2.86979e+06    5.65343e+05   -2.30444e+06    1.11657e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.08257e+02    9.21386e+01    4.40807e-06


DD  step 99944999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
       99945000   199890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49380e+03    2.35822e+04    1.64391e+04    1.40370e+03   -4.26800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.27561e+03    1.40975e+05    4.72061e+05   -2.76666e+04   -3.53018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94048e+04   -2.87248e+06    5.68341e+05   -2.30414e+06    1.11663e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11539e+02   -2.07222e+02   -4.38094e+01    4.33476e-06


DD  step 99949999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       99950000   199900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.64364e+03    2.41560e+04    1.65076e+04    1.43592e+03   -4.29590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.19228e+03    1.40927e+05    4.70267e+05   -2.76814e+04   -3.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94957e+04   -2.86917e+06    5.65562e+05   -2.30361e+06    1.11670e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.07443e+02   -1.34103e+02    4.39188e-06


DD  step 99954999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       99955000   199910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44847e+03    2.41074e+04    1.66408e+04    1.47235e+03   -4.29161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26178e+03    1.40993e+05    4.73076e+05   -2.77381e+04   -3.52613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95694e+04   -2.86659e+06    5.64792e+05   -2.30180e+06    1.11677e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.08293e+02    6.19229e+01    4.33156e-06


DD  step 99959999  vol min/aver 0.676  load imb.: force  1.9%  pme mesh/force 0.558
           Step           Time
       99960000   199920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16934e+03    2.39367e+04    1.66193e+04    1.48978e+03   -4.22092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.38101e+03    1.41380e+05    4.71881e+05   -2.77065e+04   -3.52742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93696e+04   -2.86912e+06    5.66689e+05   -2.30243e+06    1.11684e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.07819e+02   -1.10188e+01    4.33942e-06


DD  step 99964999  vol min/aver 0.663  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       99965000   199930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55800e+03    2.37777e+04    1.65366e+04    1.46010e+03   -4.26969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29909e+03    1.41191e+05    4.70235e+05   -2.76629e+04   -3.52613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95311e+04   -2.86947e+06    5.65758e+05   -2.30372e+06    1.11690e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.07167e+02   -1.00204e+02    4.32629e-06


DD  step 99969999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       99970000   199940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51239e+03    2.38790e+04    1.62038e+04    1.40087e+03   -4.29275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.25918e+03    1.41391e+05    4.70245e+05   -2.77434e+04   -3.52777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.93392e+04   -2.87157e+06    5.65282e+05   -2.30629e+06    1.11697e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.08373e+02   -7.01050e+01    4.21716e-06

Writing checkpoint, step 99972150 at Fri Sep 15 11:46:54 2023



DD  step 99974999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       99975000   199950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49302e+03    2.43231e+04    1.64524e+04    1.47303e+03   -4.26638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.22169e+03    1.40968e+05    4.72220e+05   -2.77491e+04   -3.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94843e+04   -2.86720e+06    5.65452e+05   -2.30175e+06    1.11704e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.08458e+02    2.97628e+01    4.33999e-06


DD  step 99979999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       99980000   199960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.67078e+03    2.40098e+04    1.64005e+04    1.41610e+03   -4.13691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.30953e+03    1.40906e+05    4.74289e+05   -2.77291e+04   -3.52955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95687e+04   -2.86885e+06    5.65234e+05   -2.30361e+06    1.11711e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.08158e+02    9.17061e+01    4.25141e-06


DD  step 99984999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       99985000   199970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40236e+03    2.43083e+04    1.65459e+04    1.40109e+03   -4.29056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.29173e+03    1.41482e+05    4.73263e+05   -2.76979e+04   -3.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94183e+04   -2.86838e+06    5.67207e+05   -2.30117e+06    1.11717e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10917e+02   -2.07691e+02    3.52426e+01    4.26095e-06


DD  step 99989999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       99990000   199980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46697e+03    2.41073e+04    1.65759e+04    1.51679e+03   -4.38213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.24325e+03    1.41829e+05    4.74999e+05   -2.77265e+04   -3.53576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.95922e+04   -2.87354e+06    5.66985e+05   -2.30656e+06    1.11724e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10796e+02   -2.08119e+02    1.25841e+01    4.27075e-06


DD  step 99994999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       99995000   199990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52067e+03    2.44098e+04    1.65117e+04    1.41791e+03   -4.23745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.31127e+03    1.40807e+05    4.70699e+05   -2.76865e+04   -3.52521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94742e+04   -2.86798e+06    5.66539e+05   -2.30145e+06    1.11730e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.07520e+02   -2.73534e+01    4.47504e-06


DD  step 99999999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
      100000000   200000.00000

Writing checkpoint, step 100000000 at Fri Sep 15 11:50:08 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43121e+03    2.36450e+04    1.66723e+04    1.36639e+03   -4.32740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.17393e+03    1.41307e+05    4.73402e+05   -2.76683e+04   -3.53141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94934e+04   -2.87191e+06    5.63198e+05   -2.30872e+06    1.11737e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08720e+02   -2.07248e+02   -5.50300e+01    4.16066e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50000001 steps using 500001 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51891e+03    2.39425e+04    1.65560e+04    1.42807e+03   -4.24346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.26842e+03    1.41263e+05    4.72651e+05   -2.77119e+04   -3.52984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.94699e+04   -2.87070e+06    5.65540e+05   -2.30516e+06    7.83884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.07901e+02    4.89655e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.46342e+01    1.46342e+01    1.03479e+01

   Total Virial (kJ/mol)
    1.88465e+05    3.85300e+01   -1.54625e+01
    3.83242e+01    1.88546e+05    4.16838e+01
   -1.55671e+01    4.15478e+01    1.88436e+05

   Pressure (bar)
    2.17788e-01   -6.94649e-01   -9.05332e-01
   -6.91561e-01    8.84564e-02   -9.29807e-01
   -9.03766e-01   -9.27775e-01    1.16272e+00

      T-Protein  T-non-Protein
    3.10061e+02    3.10000e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check        98391167.538820   885520507.849     0.4
 NxN QSTab Elec. + LJ [F]         3081240379.839088 126330855573.403    50.9
 NxN QSTab Elec. + LJ [V&F]        31123712.654048  1836299046.589     0.7
 NxN LJ [F]                          147646.853984     4872346.181     0.0
 NxN LJ [V&F]                          1491.030592       64114.315     0.0
 NxN QSTab Elec. [F]              2805098515.276112 95373349519.388    38.4
 NxN QSTab Elec. [V&F]             28334415.579152  1161711038.745     0.5
 1,4 nonbonded interactions         1377150.027543   123943502.479     0.0
 Calc Weights                      32518950.650379  1170682223.414     0.5
 Spread Q Bspline                 693737613.874752  1387475227.750     0.6
 Gather F Bspline                 693737613.874752  4162425683.249     1.7
 3D-FFT                           1747786034.955720 13982288279.646     5.6
 Solve PME                          1843200.036864   117964802.359     0.0
 Reset In Box                        216793.000000      650379.000     0.0
 CG-CoM                              216793.216793      650379.650     0.0
 Bonds                               268500.005370    15841500.317     0.0
 Propers                            1182750.023655   270849755.417     0.1
 Impropers                            84950.001699    17669600.353     0.0
 Virial                             1105565.221113    19900173.980     0.0
 Stop-CM                             108396.716793     1083967.168     0.0
 Calc-Ekin                          2167930.433586    58534121.707     0.0
 Lincs                               257800.005156    15468000.309     0.0
 Lincs-Mat                          1326000.026520     5304000.106     0.0
 Constraint-V                      10835300.216706    86682401.734     0.0
 Constraint-Vir                     1057750.211550    25386005.077     0.0
 Settle                             3439900.068798  1111087722.222     0.4
 CMAP                                 33850.000677    57545001.151     0.0
 Urey-Bradley                        951700.019034   174161103.483     0.1
-----------------------------------------------------------------------------
 Total                                             248398265977.041   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 516213.0


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 2.7%.
 The balanceable part of the MD step is 87%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 2.4%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.562
 Part of the total run time spent waiting due to PP/PME imbalance: 9.8 %

NOTE: 9.8 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 96 MPI ranks doing PP, and
on 32 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.        96    1    1000000    4342.081     832104.808   0.9
 DD comm. load         96    1    1000000      21.655       4149.866   0.0
 DD comm. bounds       96    1     999998     133.235      25532.866   0.0
 Send X to PME         96    1   50000001     535.299     102583.180   0.1
 Neighbor search       96    1    1000001   13365.194    2561269.980   2.9
 Comm. coord.          96    1   49000000    9400.669    1801519.043   2.0
 Force                 96    1   50000001  287985.327   55188736.951  62.3
 Wait + Comm. F        96    1   50000001   16535.520    3168822.708   3.6
 PME mesh *            32    1   50000001  168907.908   10789686.400  12.2
 PME wait for PP *                         177787.042   11356877.554  12.8
 Wait + Recv. PME F    96    1   50000001     960.200     184010.122   0.2
 NB X/F buffer ops.    96    1  148000001    4606.088     882698.334   1.0
 Write traj.           96    1      10385      17.892       3428.770   0.0
 Update                96    1   50000001    1348.122     258350.516   0.3
 Constraints           96    1   50000001    3259.911     624720.704   0.7
 Comm. energies        96    1    5000001    2606.257     499456.196   0.6
 Rest                                        1577.508     302309.397   0.3
-----------------------------------------------------------------------------
 Total                                     346694.959   88586257.920 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       32    1  100000002   24274.670    1550644.261   1.8
 PME spread            32    1   50000001   42372.229    2706700.155   3.1
 PME gather            32    1   50000001   43620.703    2786451.586   3.1
 PME 3D-FFT            32    1  100000002   40924.861    2614243.619   3.0
 PME 3D-FFT Comm.      32    1  200000004    8818.576     563322.732   0.6
 PME solve Elec        32    1   50000001    8750.662     558984.509   0.6
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time: 44376954.612   346694.959    12800.0
                         4d00h18:14
                 (ns/day)    (hour/ns)
Performance:       24.921        0.963
Finished mdrun on rank 0 Fri Sep 15 11:50:09 2023

